                      :-) GROMACS - gmx mdrun, 2021.5 (-:

                            GROMACS is written by:
     Andrey Alekseenko              Emile Apol              Rossen Apostolov     
         Paul Bauer           Herman J.C. Berendsen           Par Bjelkmar       
       Christian Blau           Viacheslav Bolnykh             Kevin Boyd        
     Aldert van Buuren           Rudi van Drunen             Anton Feenstra      
    Gilles Gouaillardet             Alan Gray               Gerrit Groenhof      
       Anca Hamuraru            Vincent Hindriksen          M. Eric Irrgang      
      Aleksei Iupinov           Christoph Junghans             Joe Jordan        
    Dimitrios Karkoulis            Peter Kasson                Jiri Kraus        
      Carsten Kutzner              Per Larsson              Justin A. Lemkul     
       Viveca Lindahl            Magnus Lundborg             Erik Marklund       
        Pascal Merz             Pieter Meulenhoff            Teemu Murtola       
        Szilard Pall               Sander Pronk              Roland Schulz       
       Michael Shirts            Alexey Shvetsov             Alfons Sijbers      
       Peter Tieleman              Jon Vincent              Teemu Virolainen     
     Christian Wennberg            Maarten Wolf              Artem Zhmurov       
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2021.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/My Passport/2r29-500ns/313k
Process ID:   121644
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2021.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Nov_30_19:08:53_PST_2020;Cuda compilation tools, release 11.2, V11.2.67;Build cuda_11.2.r11.2/compiler.29373293_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_86,code=sm_86;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -pthread -fopenmp -O3 -DNDEBUG
CUDA driver:        11.40
CUDA runtime:       11.20


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5850051
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 250050000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1141409985
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 80
   fourier-ny                     = 80
   fourier-nz                     = 80
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
grpopts:
   nrdf:     19735.8      248292
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/local/gromacs/bin/gmx
  file generated at:     Thu Dec  7 12:07:33 2023

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  16290300
  time:                  32580.600000

Changing nstlist from 10 to 100, rlist from 1 to 1.165

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1776e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.165 nm, rlist 1.165 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 3898

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 132025 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Wed Dec 13 21:29:24 2023

step 16294100: timed with pme grid 80 80 80, coulomb cutoff 1.000: 458.3 M-cycles
step 16294300: timed with pme grid 64 64 64, coulomb cutoff 1.212: 568.3 M-cycles
step 16294500: timed with pme grid 72 72 72, coulomb cutoff 1.077: 512.2 M-cycles
step 16294700: timed with pme grid 80 80 80, coulomb cutoff 1.000: 486.1 M-cycles
              optimal pme grid 80 80 80, coulomb cutoff 1.000
           Step           Time
       16295000    32590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56706e+03    1.85110e+04    1.24513e+04    1.06889e+03   -2.93381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54347e+03    1.04428e+05    2.78642e+05   -1.71628e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17927e+04   -1.73100e+06    3.49113e+05   -1.38189e+06   -1.27077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11339e+02    3.14317e+00    3.89339e-06

           Step           Time
       16300000    32600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63869e+03    1.80524e+04    1.23622e+04    1.06986e+03   -2.72942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53185e+03    1.04540e+05    2.76560e+05   -1.71345e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21010e+04   -1.72891e+06    3.48646e+05   -1.38026e+06   -1.27071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10643e+02   -1.37492e+02    4.02654e-06

           Step           Time
       16305000    32610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50728e+03    1.84816e+04    1.25907e+04    1.10693e+03   -2.99592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38449e+03    1.04260e+05    2.76620e+05   -1.71746e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20390e+04   -1.72909e+06    3.49289e+05   -1.37980e+06   -1.27069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11628e+02   -6.67025e+01    3.91551e-06

           Step           Time
       16310000    32620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62636e+03    1.82588e+04    1.24816e+04    1.09109e+03   -2.86826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61626e+03    1.04561e+05    2.79875e+05   -1.71875e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.73028e+06    3.49537e+05   -1.38075e+06   -1.27066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11947e+02    5.46779e+01    3.91394e-06

           Step           Time
       16315000    32630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47851e+03    1.84452e+04    1.23636e+04    1.12857e+03   -2.89127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54704e+03    1.04443e+05    2.79978e+05   -1.71362e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21351e+04   -1.72857e+06    3.49063e+05   -1.37951e+06   -1.27063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.10684e+02    3.39327e+01    3.97702e-06

           Step           Time
       16320000    32640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46673e+03    1.85828e+04    1.27509e+04    1.05380e+03   -2.94328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43491e+03    1.04004e+05    2.77210e+05   -1.71228e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20454e+04   -1.72972e+06    3.49911e+05   -1.37981e+06   -1.27057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14032e+02   -2.10356e+02   -9.97670e+01    3.98512e-06

           Step           Time
       16325000    32650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61115e+03    1.81522e+04    1.23550e+04    1.06150e+03   -2.89200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42431e+03    1.04033e+05    2.80569e+05   -1.71330e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19585e+04   -1.73224e+06    3.49062e+05   -1.38318e+06   -1.27058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.10606e+02   -6.47613e+01    3.94754e-06

           Step           Time
       16330000    32660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57174e+03    1.80207e+04    1.23417e+04    1.09737e+03   -2.82656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53738e+03    1.04376e+05    2.78335e+05   -1.71608e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20105e+04   -1.73205e+06    3.46949e+05   -1.38511e+06   -1.27054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11373e+02   -2.11291e+02   -9.63070e+01    3.80530e-06

           Step           Time
       16335000    32670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70414e+03    1.85981e+04    1.24610e+04    9.82495e+02   -2.89030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42686e+03    1.03676e+05    2.78055e+05   -1.71311e+04   -2.14713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22729e+04   -1.72898e+06    3.48494e+05   -1.38048e+06   -1.27048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10561e+02   -1.16984e+02    3.91975e-06

           Step           Time
       16340000    32680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59605e+03    1.80954e+04    1.23615e+04    1.08322e+03   -2.84564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54199e+03    1.04281e+05    2.78510e+05   -1.71545e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22003e+04   -1.73009e+06    3.48135e+05   -1.38196e+06   -1.27049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.11136e+02   -5.49265e+01    3.94381e-06

           Step           Time
       16345000    32690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51007e+03    1.84878e+04    1.24639e+04    1.11772e+03   -2.83238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47852e+03    1.04229e+05    2.76572e+05   -1.70989e+04   -2.14507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20086e+04   -1.72813e+06    3.48796e+05   -1.37933e+06   -1.27046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.09770e+02   -1.86527e+02    3.85579e-06

           Step           Time
       16350000    32700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62194e+03    1.82810e+04    1.23733e+04    1.12311e+03   -2.89041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55779e+03    1.04107e+05    2.78442e+05   -1.71661e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20477e+04   -1.73013e+06    3.48361e+05   -1.38177e+06   -1.27040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11422e+02   -6.86881e+01    3.89909e-06

           Step           Time
       16355000    32710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20593e+03    1.82521e+04    1.24413e+04    1.15385e+03   -2.82890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61036e+03    1.04420e+05    2.78377e+05   -1.71635e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21533e+04   -1.73135e+06    3.47380e+05   -1.38397e+06   -1.27042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.11357e+02   -2.52356e+01    4.05793e-06

           Step           Time
       16360000    32720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57419e+03    1.78868e+04    1.24471e+04    1.03691e+03   -2.83857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57633e+03    1.04140e+05    2.78820e+05   -1.71945e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19978e+04   -1.73066e+06    3.46825e+05   -1.38384e+06   -1.27037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11262e+02   -2.12120e+02    2.12792e+01    3.97231e-06

           Step           Time
       16365000    32730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46236e+03    1.82259e+04    1.25522e+04    1.05586e+03   -2.84403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46749e+03    1.04147e+05    2.80266e+05   -1.71391e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23308e+04   -1.72936e+06    3.48743e+05   -1.38061e+06   -1.27033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.10758e+02    6.76186e+01    3.99861e-06

           Step           Time
       16370000    32740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66202e+03    1.87003e+04    1.25390e+04    1.09410e+03   -2.99369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46916e+03    1.04300e+05    2.78136e+05   -1.71592e+04   -2.14434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22252e+04   -1.72537e+06    3.50196e+05   -1.37518e+06   -1.27026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14288e+02   -2.11250e+02   -2.42854e+01    3.92653e-06

           Step           Time
       16375000    32750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30555e+03    1.82977e+04    1.24786e+04    1.14474e+03   -2.87953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53912e+03    1.04769e+05    2.80209e+05   -1.71769e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22022e+04   -1.73156e+06    3.48223e+05   -1.38334e+06   -1.27025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11685e+02    8.66004e+01    3.86772e-06

           Step           Time
       16380000    32760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62621e+03    1.80309e+04    1.25125e+04    1.03671e+03   -2.87276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50239e+03    1.04806e+05    2.76088e+05   -1.71551e+04   -2.14414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22570e+04   -1.72731e+06    3.49582e+05   -1.37773e+06   -1.27019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11150e+02   -1.18233e+02    4.10404e-06

           Step           Time
       16385000    32770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61053e+03    1.84879e+04    1.25974e+04    1.08991e+03   -2.96828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51790e+03    1.04218e+05    2.79638e+05   -1.71803e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21529e+04   -1.72700e+06    3.47841e+05   -1.37916e+06   -1.27016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.11771e+02    7.39349e+01    3.96397e-06

           Step           Time
       16390000    32780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57513e+03    1.86364e+04    1.25285e+04    1.06369e+03   -2.96697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53108e+03    1.04080e+05    2.79089e+05   -1.72103e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20600e+04   -1.72865e+06    3.46397e+05   -1.38226e+06   -1.27007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.12510e+02    4.07138e+01    4.04382e-06

           Step           Time
       16395000    32790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56429e+03    1.82019e+04    1.26459e+04    1.13396e+03   -2.95702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60437e+03    1.03865e+05    2.77912e+05   -1.71398e+04   -2.14561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20913e+04   -1.72769e+06    3.48443e+05   -1.37925e+06   -1.27012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.10774e+02   -1.59945e+00    4.01673e-06

           Step           Time
       16400000    32800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47125e+03    1.84984e+04    1.25563e+04    1.13289e+03   -2.75065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57058e+03    1.03968e+05    2.78640e+05   -1.71879e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20290e+04   -1.72919e+06    3.49096e+05   -1.38010e+06   -1.27008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11957e+02    3.49073e+01    4.15557e-06

           Step           Time
       16405000    32810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58245e+03    1.83470e+04    1.25093e+04    1.13620e+03   -2.82273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56235e+03    1.04586e+05    2.79530e+05   -1.71453e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22206e+04   -1.72949e+06    3.49342e+05   -1.38015e+06   -1.27000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.10910e+02   -2.33670e+01    4.02665e-06

           Step           Time
       16410000    32820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39213e+03    1.83380e+04    1.24598e+04    1.13205e+03   -2.78719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54057e+03    1.04817e+05    2.80412e+05   -1.71735e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22257e+04   -1.72992e+06    3.48627e+05   -1.38129e+06   -1.26996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11602e+02    5.49796e+01    3.87299e-06

           Step           Time
       16415000    32830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39842e+03    1.81611e+04    1.25720e+04    1.04909e+03   -2.78385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42231e+03    1.04053e+05    2.80186e+05   -1.71693e+04   -2.15292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20560e+04   -1.73297e+06    3.48510e+05   -1.38446e+06   -1.26998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11500e+02   -1.49902e+01    4.10090e-06

           Step           Time
       16420000    32840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54876e+03    1.85482e+04    1.24701e+04    1.11411e+03   -2.85961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59329e+03    1.04195e+05    2.77336e+05   -1.71492e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.72812e+06    3.48845e+05   -1.37927e+06   -1.26991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11006e+02   -4.89748e+01    3.93211e-06

           Step           Time
       16425000    32850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50752e+03    1.87049e+04    1.26189e+04    1.15382e+03   -2.83047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47701e+03    1.04490e+05    2.79087e+05   -1.71357e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.72694e+06    3.48243e+05   -1.37869e+06   -1.26987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.10673e+02    7.05834e+00    3.86376e-06

           Step           Time
       16430000    32860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60238e+03    1.80424e+04    1.26612e+04    1.19021e+03   -2.73962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50417e+03    1.04588e+05    2.79151e+05   -1.71443e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19656e+04   -1.73073e+06    3.48648e+05   -1.38208e+06   -1.26988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10884e+02   -1.25736e+02    3.92787e-06

           Step           Time
       16435000    32870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38340e+03    1.83206e+04    1.23441e+04    9.92450e+02   -2.86090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63153e+03    1.04375e+05    2.81403e+05   -1.71715e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21574e+04   -1.73019e+06    3.47670e+05   -1.38252e+06   -1.26985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.11553e+02    1.53780e+02    4.01720e-06

           Step           Time
       16440000    32880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56238e+03    1.84418e+04    1.23956e+04    1.15487e+03   -2.87803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48265e+03    1.04475e+05    2.78486e+05   -1.71383e+04   -2.14754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24588e+04   -1.72810e+06    3.49152e+05   -1.37895e+06   -1.26980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.10738e+02   -1.84731e-01    4.05768e-06

           Step           Time
       16445000    32890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80065e+03    1.84328e+04    1.25661e+04    1.12020e+03   -2.83777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43172e+03    1.04198e+05    2.79903e+05   -1.71282e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23201e+04   -1.72769e+06    3.49972e+05   -1.37771e+06   -1.26980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14087e+02   -2.10490e+02   -3.46511e+01    3.89842e-06

           Step           Time
       16450000    32900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70060e+03    1.78705e+04    1.24105e+04    1.06520e+03   -2.85958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37482e+03    1.04144e+05    2.83232e+05   -1.71559e+04   -2.15656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.73370e+06    3.46033e+05   -1.38766e+06   -1.26975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10551e+02   -2.11170e+02    6.06169e+01    4.10280e-06

           Step           Time
       16455000    32910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63277e+03    1.78354e+04    1.25306e+04    1.07018e+03   -2.83501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56692e+03    1.04477e+05    2.79111e+05   -1.71496e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20627e+04   -1.72872e+06    3.47350e+05   -1.38137e+06   -1.26975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11733e+02   -2.11015e+02    4.94585e+01    3.86122e-06

           Step           Time
       16460000    32920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77369e+03    1.81036e+04    1.24329e+04    1.08610e+03   -2.74485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46271e+03    1.04383e+05    2.78269e+05   -1.72298e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20243e+04   -1.72853e+06    3.48436e+05   -1.38009e+06   -1.26970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.12990e+02   -5.18933e+01    4.01118e-06

           Step           Time
       16465000    32930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33881e+03    1.81226e+04    1.26177e+04    1.00323e+03   -2.82298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52058e+03    1.04326e+05    2.77618e+05   -1.71494e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22685e+04   -1.73111e+06    3.46576e+05   -1.38454e+06   -1.26965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11038e+02   -2.11011e+02   -9.62290e+01    4.07474e-06

           Step           Time
       16470000    32940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49953e+03    1.81096e+04    1.22512e+04    1.04389e+03   -2.87964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52828e+03    1.04182e+05    2.80828e+05   -1.71882e+04   -2.15250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20401e+04   -1.73208e+06    3.46851e+05   -1.38523e+06   -1.26962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11285e+02   -2.11963e+02    8.23102e+01    3.98408e-06

           Step           Time
       16475000    32950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66665e+03    1.86180e+04    1.24089e+04    1.08387e+03   -2.84103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50769e+03    1.03800e+05    2.79837e+05   -1.71476e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20729e+04   -1.73044e+06    3.47419e+05   -1.38302e+06   -1.26957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.10966e+02   -3.39522e+01    3.81778e-06

           Step           Time
       16480000    32960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59893e+03    1.82919e+04    1.22991e+04    1.04572e+03   -2.85800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52742e+03    1.04367e+05    2.80993e+05   -1.71975e+04   -2.15487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20481e+04   -1.73375e+06    3.48280e+05   -1.38547e+06   -1.26955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.12193e+02    5.67928e+01    4.01913e-06

           Step           Time
       16485000    32970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53938e+03    1.84523e+04    1.24711e+04    1.08533e+03   -2.84861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52123e+03    1.03438e+05    2.79071e+05   -1.71251e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20081e+04   -1.73055e+06    3.47642e+05   -1.38291e+06   -1.26952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.10413e+02   -4.96245e+01    3.81947e-06

           Step           Time
       16490000    32980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69884e+03    1.83940e+04    1.24883e+04    1.10600e+03   -2.89709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49454e+03    1.03582e+05    2.79140e+05   -1.71686e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21169e+04   -1.72913e+06    3.50038e+05   -1.37909e+06   -1.26948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14146e+02   -2.11482e+02   -2.69535e+01    4.01818e-06

           Step           Time
       16495000    32990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37763e+03    1.85098e+04    1.24746e+04    1.05797e+03   -2.84533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47931e+03    1.04393e+05    2.79063e+05   -1.71310e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21572e+04   -1.72960e+06    3.47756e+05   -1.38184e+06   -1.26947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.10558e+02   -3.05404e+01    3.87546e-06

           Step           Time
       16500000    33000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55557e+03    1.80880e+04    1.24158e+04    1.11768e+03   -2.91930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56658e+03    1.04366e+05    2.80361e+05   -1.71394e+04   -2.15181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22185e+04   -1.73118e+06    3.49142e+05   -1.38203e+06   -1.26948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.10765e+02    6.38564e+01    3.97211e-06

           Step           Time
       16505000    33010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55643e+03    1.80914e+04    1.24647e+04    1.11677e+03   -2.86633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48096e+03    1.04210e+05    2.79791e+05   -1.71930e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20066e+04   -1.73153e+06    3.49509e+05   -1.38202e+06   -1.26946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.12084e+02    5.78190e+01    3.90712e-06

           Step           Time
       16510000    33020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47741e+03    1.84631e+04    1.25816e+04    1.04272e+03   -2.86177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52113e+03    1.04312e+05    2.78783e+05   -1.71831e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19036e+04   -1.73077e+06    3.47357e+05   -1.38341e+06   -1.26933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11739e+02   -2.11840e+02   -2.33985e+00    3.93129e-06

           Step           Time
       16515000    33030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67267e+03    1.83901e+04    1.25015e+04    1.12205e+03   -2.77100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59048e+03    1.04299e+05    2.79092e+05   -1.71999e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21684e+04   -1.73085e+06    3.52660e+05   -1.37819e+06   -1.26938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16499e+02   -2.12253e+02    2.23326e+00    4.08604e-06

           Step           Time
       16520000    33040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57946e+03    1.80183e+04    1.25515e+04    1.16412e+03   -2.79701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53409e+03    1.03871e+05    2.79243e+05   -1.71848e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20894e+04   -1.72976e+06    3.49586e+05   -1.38017e+06   -1.26932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.11880e+02   -1.44473e+01    3.95604e-06

           Step           Time
       16525000    33050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62161e+03    1.80883e+04    1.25116e+04    1.18332e+03   -2.89459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54658e+03    1.04296e+05    2.78144e+05   -1.72018e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18388e+04   -1.73241e+06    3.47245e+05   -1.38517e+06   -1.26928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11639e+02   -2.12299e+02   -7.99171e+01    3.90487e-06

           Step           Time
       16530000    33060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39033e+03    1.84660e+04    1.25248e+04    1.04745e+03   -2.75365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53138e+03    1.04390e+05    2.77003e+05   -1.71254e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20559e+04   -1.72904e+06    3.47346e+05   -1.38169e+06   -1.26923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11730e+02   -2.10422e+02   -4.01787e+01    4.14524e-06

           Step           Time
       16535000    33070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73826e+03    1.77755e+04    1.23760e+04    1.16341e+03   -2.84405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42641e+03    1.04153e+05    2.78959e+05   -1.71761e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21250e+04   -1.73176e+06    3.47537e+05   -1.38423e+06   -1.26926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11901e+02   -2.11667e+02   -7.09062e+01    3.97022e-06

           Step           Time
       16540000    33080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59460e+03    1.81800e+04    1.25413e+04    1.12610e+03   -2.89067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63337e+03    1.04525e+05    2.77470e+05   -1.71152e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21748e+04   -1.72786e+06    3.49291e+05   -1.37857e+06   -1.26921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10169e+02   -1.01104e+02    3.84668e-06

           Step           Time
       16545000    33090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58015e+03    1.81748e+04    1.24209e+04    1.08988e+03   -2.79973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59195e+03    1.03979e+05    2.76118e+05   -1.71063e+04   -2.14412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23531e+04   -1.72772e+06    3.46882e+05   -1.38084e+06   -1.26917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11313e+02   -2.09951e+02   -9.98697e+01    3.83957e-06

           Step           Time
       16550000    33100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58824e+03    1.82104e+04    1.24929e+04    1.05100e+03   -2.91956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46942e+03    1.04639e+05    2.79191e+05   -1.71716e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20101e+04   -1.73161e+06    3.47541e+05   -1.38407e+06   -1.26912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11905e+02   -2.11555e+02   -8.44933e+01    3.86398e-06

           Step           Time
       16555000    33110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50742e+03    1.80857e+04    1.24143e+04    1.09010e+03   -2.92093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49728e+03    1.04681e+05    2.79763e+05   -1.71693e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22283e+04   -1.72991e+06    3.46922e+05   -1.38299e+06   -1.26910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11349e+02   -2.11499e+02   -7.38647e+00    3.85986e-06

           Step           Time
       16560000    33120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69192e+03    1.82664e+04    1.25284e+04    1.09575e+03   -2.79521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51163e+03    1.03999e+05    2.78151e+05   -1.71330e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19367e+04   -1.72743e+06    3.49322e+05   -1.37811e+06   -1.26906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10606e+02   -3.46699e+01    3.87522e-06

           Step           Time
       16565000    33130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46536e+03    1.84144e+04    1.23372e+04    1.10887e+03   -2.77022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45434e+03    1.04053e+05    2.78742e+05   -1.71606e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20683e+04   -1.72968e+06    3.49679e+05   -1.38000e+06   -1.26905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13823e+02   -2.11285e+02   -2.00268e+01    3.99382e-06

           Step           Time
       16570000    33140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46436e+03    1.83187e+04    1.24512e+04    1.14930e+03   -2.87486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56357e+03    1.04068e+05    2.79623e+05   -1.71642e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21529e+04   -1.72913e+06    3.48607e+05   -1.38052e+06   -1.26900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.11374e+02    3.32830e+01    3.94156e-06

           Step           Time
       16575000    33150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74925e+03    1.84700e+04    1.23827e+04    1.03450e+03   -2.90598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43632e+03    1.03972e+05    2.78818e+05   -1.71642e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.72880e+06    3.48036e+05   -1.38077e+06   -1.26894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.11373e+02   -2.17459e+01    3.96660e-06

           Step           Time
       16580000    33160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42267e+03    1.81827e+04    1.24525e+04    1.09157e+03   -2.81791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50170e+03    1.04238e+05    2.79434e+05   -1.71636e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22757e+04   -1.73203e+06    3.50509e+05   -1.38153e+06   -1.26895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14568e+02   -2.11358e+02   -2.30689e+01    3.86037e-06

           Step           Time
       16585000    33170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57740e+03    1.80657e+04    1.24125e+04    1.11330e+03   -2.79722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45173e+03    1.04906e+05    2.79848e+05   -1.71568e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22243e+04   -1.72959e+06    3.50252e+05   -1.37934e+06   -1.26891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14338e+02   -2.11192e+02   -1.28055e+01    3.92364e-06

           Step           Time
       16590000    33180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35036e+03    1.84906e+04    1.25538e+04    1.03167e+03   -2.78741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58159e+03    1.03945e+05    2.79894e+05   -1.71884e+04   -2.14754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20792e+04   -1.72758e+06    3.50205e+05   -1.37738e+06   -1.26888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14295e+02   -2.11970e+02    1.62535e+02    4.02804e-06

           Step           Time
       16595000    33190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64678e+03    1.83233e+04    1.25346e+04    1.17185e+03   -2.86907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45034e+03    1.03815e+05    2.76764e+05   -1.71529e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.72914e+06    3.49749e+05   -1.37939e+06   -1.26884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11097e+02   -1.07537e+02    4.06231e-06

           Step           Time
       16600000    33200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61082e+03    1.82960e+04    1.24439e+04    1.04327e+03   -2.95178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53495e+03    1.03690e+05    2.79064e+05   -1.71496e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23111e+04   -1.72972e+06    3.48920e+05   -1.38080e+06   -1.26884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.11015e+02    8.22258e+00    4.18650e-06

           Step           Time
       16605000    33210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73030e+03    1.80295e+04    1.26053e+04    1.11176e+03   -2.85580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39215e+03    1.04099e+05    2.79202e+05   -1.71735e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21610e+04   -1.73103e+06    3.49847e+05   -1.38119e+06   -1.26881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.11602e+02   -4.81756e+01    3.95685e-06

           Step           Time
       16610000    33220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63119e+03    1.82363e+04    1.24127e+04    9.80547e+02   -2.86016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51514e+03    1.03764e+05    2.77753e+05   -1.71518e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21989e+04   -1.73020e+06    3.49243e+05   -1.38096e+06   -1.26878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11070e+02   -4.43997e+01    4.06281e-06

           Step           Time
       16615000    33230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44507e+03    1.83949e+04    1.25029e+04    1.10097e+03   -2.84724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51727e+03    1.04187e+05    2.78450e+05   -1.71820e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20815e+04   -1.73132e+06    3.47034e+05   -1.38428e+06   -1.26870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11450e+02   -2.11811e+02   -1.91809e+01    4.07741e-06

           Step           Time
       16620000    33240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43083e+03    1.79887e+04    1.24848e+04    1.06893e+03   -2.81391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46597e+03    1.04469e+05    2.78364e+05   -1.72371e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20105e+04   -1.73475e+06    3.48577e+05   -1.38618e+06   -1.26873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.13170e+02   -4.06600e+01    3.91314e-06

           Step           Time
       16625000    33250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60519e+03    1.81890e+04    1.25263e+04    1.06886e+03   -2.85858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50291e+03    1.03706e+05    2.79169e+05   -1.71187e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20905e+04   -1.72966e+06    3.48489e+05   -1.38117e+06   -1.26866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10256e+02   -2.48099e+01    3.92373e-06

           Step           Time
       16630000    33260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63276e+03    1.83485e+04    1.25979e+04    1.14466e+03   -2.87100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38434e+03    1.03825e+05    2.77503e+05   -1.71593e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21490e+04   -1.73006e+06    3.50170e+05   -1.37989e+06   -1.26864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14264e+02   -2.11252e+02   -1.50033e+02    3.82314e-06

           Step           Time
       16635000    33270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35034e+03    1.81766e+04    1.25548e+04    1.07049e+03   -2.88787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46105e+03    1.04306e+05    2.79749e+05   -1.71726e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21224e+04   -1.73055e+06    3.47888e+05   -1.38266e+06   -1.26864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.11580e+02    5.86478e+01    3.93719e-06

           Step           Time
       16640000    33280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63238e+03    1.80725e+04    1.23064e+04    1.07539e+03   -2.76050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63907e+03    1.04080e+05    2.79961e+05   -1.71805e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20412e+04   -1.73013e+06    3.47709e+05   -1.38242e+06   -1.26860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.11775e+02    4.66264e+00    3.93765e-06

           Step           Time
       16645000    33290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62551e+03    1.85191e+04    1.22638e+04    1.13014e+03   -2.85579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48575e+03    1.03967e+05    2.78031e+05   -1.71693e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19551e+04   -1.72787e+06    3.48246e+05   -1.37963e+06   -1.26854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11500e+02   -4.25782e+00    3.90433e-06

           Step           Time
       16650000    33300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67108e+03    1.83347e+04    1.27678e+04    1.09306e+03   -2.83039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40732e+03    1.04127e+05    2.80466e+05   -1.71625e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20145e+04   -1.72924e+06    3.49392e+05   -1.37985e+06   -1.26849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11331e+02    5.18100e+01    3.95641e-06

           Step           Time
       16655000    33310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33662e+03    1.83506e+04    1.23959e+04    1.07358e+03   -2.81935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56019e+03    1.04189e+05    2.79681e+05   -1.71747e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21522e+04   -1.72971e+06    3.49005e+05   -1.38071e+06   -1.26849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11631e+02    6.25845e+01    4.01396e-06

           Step           Time
       16660000    33320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42091e+03    1.82226e+04    1.24991e+04    1.11478e+03   -2.91089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45140e+03    1.04419e+05    2.79368e+05   -1.71051e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21370e+04   -1.72919e+06    3.48708e+05   -1.38048e+06   -1.26845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.09922e+02   -1.02225e+01    4.10340e-06

           Step           Time
       16665000    33330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44584e+03    1.82134e+04    1.24747e+04    1.08372e+03   -2.79274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57519e+03    1.04496e+05    2.80831e+05   -1.71967e+04   -2.15256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21121e+04   -1.73132e+06    3.48389e+05   -1.38293e+06   -1.26839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.12175e+02    1.05264e+02    3.80813e-06

           Step           Time
       16670000    33340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56310e+03    1.80906e+04    1.26082e+04    1.10674e+03   -2.84125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44966e+03    1.04435e+05    2.76833e+05   -1.71594e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21417e+04   -1.73143e+06    3.48410e+05   -1.38302e+06   -1.26838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11256e+02   -2.37739e+02    3.89993e-06

           Step           Time
       16675000    33350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74974e+03    1.81359e+04    1.24661e+04    1.06815e+03   -2.87092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61083e+03    1.04342e+05    2.78688e+05   -1.71608e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19168e+04   -1.72897e+06    3.48437e+05   -1.38053e+06   -1.26834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11291e+02    3.59736e+01    3.84315e-06

           Step           Time
       16680000    33360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59987e+03    1.80298e+04    1.23861e+04    1.07511e+03   -2.75154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53770e+03    1.04384e+05    2.79278e+05   -1.71704e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.73004e+06    3.48295e+05   -1.38174e+06   -1.26832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.11526e+02   -3.53030e+01    4.00341e-06

           Step           Time
       16685000    33370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57217e+03    1.84210e+04    1.24195e+04    1.10908e+03   -2.91286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47738e+03    1.03958e+05    2.78036e+05   -1.71588e+04   -2.14512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21511e+04   -1.72705e+06    3.48253e+05   -1.37880e+06   -1.26829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11240e+02   -2.84551e+01    3.98341e-06

           Step           Time
       16690000    33380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42774e+03    1.83507e+04    1.26617e+04    1.08145e+03   -2.87808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49802e+03    1.03940e+05    2.78753e+05   -1.71446e+04   -2.15134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20613e+04   -1.73259e+06    3.47963e+05   -1.38463e+06   -1.26828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.10892e+02   -6.07180e+01    3.94717e-06

           Step           Time
       16695000    33390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23567e+03    1.83203e+04    1.24151e+04    1.09923e+03   -2.82690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46899e+03    1.04962e+05    2.78674e+05   -1.71495e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22100e+04   -1.73106e+06    3.49026e+05   -1.38204e+06   -1.26827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11013e+02    1.17095e+01    4.00833e-06

           Step           Time
       16700000    33400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78444e+03    1.86499e+04    1.24510e+04    1.12639e+03   -2.85468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39524e+03    1.03991e+05    2.81311e+05   -1.71415e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22499e+04   -1.72990e+06    3.50261e+05   -1.37964e+06   -1.26820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14345e+02   -2.10816e+02    3.71558e+00    4.16521e-06

           Step           Time
       16705000    33410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62037e+03    1.80709e+04    1.25140e+04    1.08220e+03   -2.81535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48094e+03    1.04414e+05    2.81900e+05   -1.71869e+04   -2.15359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.73142e+06    3.49254e+05   -1.38216e+06   -1.26822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11933e+02    9.04296e+01    3.77686e-06

           Step           Time
       16710000    33420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63513e+03    1.80201e+04    1.24501e+04    1.06397e+03   -2.92897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55797e+03    1.04483e+05    2.78379e+05   -1.71411e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20669e+04   -1.73030e+06    3.47318e+05   -1.38298e+06   -1.26818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11705e+02   -2.10806e+02   -9.65562e+01    4.04984e-06

           Step           Time
       16715000    33430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66071e+03    1.81048e+04    1.24163e+04    1.08861e+03   -2.82802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54126e+03    1.04476e+05    2.80558e+05   -1.71641e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20504e+04   -1.72893e+06    3.49456e+05   -1.37948e+06   -1.26817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.11372e+02    1.44179e+02    3.98976e-06

           Step           Time
       16720000    33440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46977e+03    1.80492e+04    1.23201e+04    1.12102e+03   -2.89842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53098e+03    1.04034e+05    2.79011e+05   -1.71754e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21116e+04   -1.73108e+06    3.48104e+05   -1.38298e+06   -1.26811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.11650e+02    6.27415e+00    3.93140e-06

           Step           Time
       16725000    33450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57950e+03    1.80891e+04    1.22841e+04    1.17364e+03   -2.74120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52988e+03    1.04312e+05    2.80242e+05   -1.71446e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20075e+04   -1.72996e+06    3.50244e+05   -1.37971e+06   -1.26806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14331e+02   -2.10892e+02    4.45542e+01    3.98507e-06

           Step           Time
       16730000    33460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64403e+03    1.81352e+04    1.25053e+04    1.05196e+03   -2.84001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45506e+03    1.04080e+05    2.78344e+05   -1.71624e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22541e+04   -1.72769e+06    3.49456e+05   -1.37823e+06   -1.26808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.11330e+02   -9.29652e+00    3.83931e-06

           Step           Time
       16735000    33470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38350e+03    1.81629e+04    1.24936e+04    1.05669e+03   -2.82307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47740e+03    1.04166e+05    2.79888e+05   -1.71999e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20437e+04   -1.73250e+06    3.49509e+05   -1.38299e+06   -1.26801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.12252e+02    1.88117e+01    3.92839e-06

           Step           Time
       16740000    33480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53024e+03    1.78863e+04    1.23504e+04    1.08377e+03   -2.79033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54520e+03    1.04637e+05    2.80735e+05   -1.71938e+04   -2.15418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18640e+04   -1.73353e+06    3.49097e+05   -1.38444e+06   -1.26797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.12103e+02    8.93027e+00    3.89881e-06

           Step           Time
       16745000    33490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51730e+03    1.83014e+04    1.23516e+04    1.04272e+03   -2.81816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65986e+03    1.04210e+05    2.79176e+05   -1.71771e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19811e+04   -1.73035e+06    3.47958e+05   -1.38239e+06   -1.26793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.11691e+02    3.56930e+01    4.02235e-06

           Step           Time
       16750000    33500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58673e+03    1.83105e+04    1.22610e+04    1.08977e+03   -2.89823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54216e+03    1.04265e+05    2.78277e+05   -1.71663e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21402e+04   -1.72862e+06    3.49106e+05   -1.37951e+06   -1.26792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11425e+02   -2.64302e+01    4.02016e-06

           Step           Time
       16755000    33510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64588e+03    1.80087e+04    1.25450e+04    1.04715e+03   -2.95133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48063e+03    1.03911e+05    2.79146e+05   -1.71734e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20793e+04   -1.73165e+06    3.47257e+05   -1.38439e+06   -1.26787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11650e+02   -2.11600e+02   -9.93062e+01    3.95206e-06

           Step           Time
       16760000    33520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63208e+03    1.79452e+04    1.23226e+04    1.07812e+03   -2.84269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55135e+03    1.04625e+05    2.82323e+05   -1.71397e+04   -2.15293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20617e+04   -1.73037e+06    3.46897e+05   -1.38347e+06   -1.26783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11326e+02   -2.10773e+02    1.00475e+02    3.90467e-06

           Step           Time
       16765000    33530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46950e+03    1.79142e+04    1.24620e+04    1.06480e+03   -2.89707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59286e+03    1.04219e+05    2.78578e+05   -1.71552e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20980e+04   -1.73138e+06    3.46631e+05   -1.38475e+06   -1.26783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.11153e+02   -3.95123e+01    3.94848e-06

           Step           Time
       16770000    33540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53296e+03    1.87068e+04    1.24585e+04    1.08292e+03   -2.94667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50707e+03    1.04556e+05    2.76306e+05   -1.71585e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22057e+04   -1.72898e+06    3.49976e+05   -1.37901e+06   -1.26778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14090e+02   -2.11234e+02   -1.40452e+02    4.11550e-06

           Step           Time
       16775000    33550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55663e+03    1.79962e+04    1.23729e+04    1.12844e+03   -2.76464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58339e+03    1.04471e+05    2.79579e+05   -1.71634e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21951e+04   -1.72876e+06    3.48582e+05   -1.38018e+06   -1.26772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11354e+02    6.37150e+01    4.02632e-06

           Step           Time
       16780000    33560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26728e+03    1.83258e+04    1.23750e+04    1.03795e+03   -2.82918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50288e+03    1.04634e+05    2.80288e+05   -1.71776e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20922e+04   -1.73079e+06    3.47295e+05   -1.38350e+06   -1.26769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11684e+02   -2.11704e+02    4.35599e+01    3.97364e-06

           Step           Time
       16785000    33570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83806e+03    1.81949e+04    1.23440e+04    1.09456e+03   -2.81134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45498e+03    1.04315e+05    2.77475e+05   -1.71429e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21125e+04   -1.72821e+06    3.49402e+05   -1.37881e+06   -1.26768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13575e+02   -2.10849e+02   -5.24249e+01    3.91165e-06

           Step           Time
       16790000    33580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43887e+03    1.84147e+04    1.24318e+04    1.07849e+03   -2.76414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50433e+03    1.04273e+05    2.78826e+05   -1.71621e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.25208e+04   -1.72795e+06    3.48026e+05   -1.37993e+06   -1.26766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.11322e+02    4.59956e+01    3.80617e-06

           Step           Time
       16795000    33590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43379e+03    1.83670e+04    1.25579e+04    1.10466e+03   -2.87731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52326e+03    1.04256e+05    2.79272e+05   -1.71324e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19723e+04   -1.73055e+06    3.48052e+05   -1.38249e+06   -1.26762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.10592e+02   -4.37488e+01    3.89624e-06

           Step           Time
       16800000    33600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43405e+03    1.82040e+04    1.25300e+04    1.17280e+03   -2.85957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51931e+03    1.04034e+05    2.78712e+05   -1.71755e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22071e+04   -1.72944e+06    3.48268e+05   -1.38118e+06   -1.26759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.11651e+02    2.29614e+01    3.88978e-06

           Step           Time
       16805000    33610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65806e+03    1.76617e+04    1.25338e+04    1.07750e+03   -2.78409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52748e+03    1.04114e+05    2.79350e+05   -1.71348e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22798e+04   -1.72929e+06    3.47286e+05   -1.38201e+06   -1.26761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11676e+02   -2.10652e+02   -5.02883e+01    4.08490e-06

           Step           Time
       16810000    33620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51663e+03    1.80871e+04    1.24104e+04    1.09934e+03   -2.78760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56810e+03    1.03969e+05    2.77598e+05   -1.71230e+04   -2.14462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20916e+04   -1.72719e+06    3.48825e+05   -1.37837e+06   -1.26755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.10362e+02   -2.27274e+01    4.04200e-06

           Step           Time
       16815000    33630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37359e+03    1.82499e+04    1.24342e+04    1.04975e+03   -2.85860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49390e+03    1.03955e+05    2.79779e+05   -1.71630e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19454e+04   -1.73148e+06    3.48836e+05   -1.38264e+06   -1.26755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11344e+02   -2.45994e+01    3.88779e-06

           Step           Time
       16820000    33640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57017e+03    1.85028e+04    1.24435e+04    1.15177e+03   -2.75682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48234e+03    1.04035e+05    2.77946e+05   -1.71474e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21741e+04   -1.72769e+06    3.50073e+05   -1.37762e+06   -1.26753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14177e+02   -2.10962e+02   -3.45721e+01    4.08857e-06

           Step           Time
       16825000    33650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39160e+03    1.85002e+04    1.24199e+04    1.12929e+03   -2.91130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70189e+03    1.03866e+05    2.79858e+05   -1.71930e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20619e+04   -1.73096e+06    3.47832e+05   -1.38313e+06   -1.26744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.12082e+02    8.18881e+01    4.10591e-06

           Step           Time
       16830000    33660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70590e+03    1.79879e+04    1.24293e+04    1.11400e+03   -2.84280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54127e+03    1.04230e+05    2.78717e+05   -1.71093e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22376e+04   -1.72872e+06    3.48040e+05   -1.38068e+06   -1.26746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.10025e+02   -4.96990e+01    4.04878e-06

           Step           Time
       16835000    33670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70835e+03    1.84773e+04    1.24878e+04    1.14276e+03   -2.95813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43984e+03    1.03646e+05    2.78746e+05   -1.71260e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22638e+04   -1.73022e+06    3.47790e+05   -1.38243e+06   -1.26742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.10436e+02   -6.21756e+01    3.89647e-06

           Step           Time
       16840000    33680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47133e+03    1.84212e+04    1.24790e+04    1.06352e+03   -2.83649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46640e+03    1.03933e+05    2.78160e+05   -1.71783e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20413e+04   -1.73095e+06    3.49281e+05   -1.38167e+06   -1.26743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11722e+02   -4.82916e+01    3.86393e-06

           Step           Time
       16845000    33690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54543e+03    1.80827e+04    1.22979e+04    1.01835e+03   -2.90017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51399e+03    1.04219e+05    2.82596e+05   -1.71696e+04   -2.15415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21119e+04   -1.73183e+06    3.49381e+05   -1.38245e+06   -1.26738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.11506e+02    1.27050e+02    4.04084e-06

           Step           Time
       16850000    33700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80953e+03    1.83755e+04    1.23339e+04    1.06003e+03   -2.85922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54981e+03    1.03799e+05    2.78493e+05   -1.71655e+04   -2.14448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.72591e+06    3.49144e+05   -1.37676e+06   -1.26731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.11406e+02   -5.46618e+01    4.30026e-06

           Step           Time
       16855000    33710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62567e+03    1.81332e+04    1.23052e+04    1.02191e+03   -2.86728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49567e+03    1.03535e+05    2.77910e+05   -1.71301e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20645e+04   -1.73183e+06    3.49583e+05   -1.38225e+06   -1.26735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.10537e+02   -1.02531e+02    4.03334e-06

           Step           Time
       16860000    33720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44543e+03    1.81830e+04    1.23247e+04    1.03961e+03   -2.92618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41612e+03    1.04181e+05    2.80069e+05   -1.71841e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21387e+04   -1.73179e+06    3.46682e+05   -1.38511e+06   -1.26726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11134e+02   -2.11864e+02    1.97286e+01    3.96310e-06

           Step           Time
       16865000    33730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52947e+03    1.80802e+04    1.22496e+04    1.05515e+03   -2.76205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49942e+03    1.04163e+05    2.77036e+05   -1.71705e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20641e+04   -1.73276e+06    3.46393e+05   -1.38637e+06   -1.26724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.11529e+02   -1.53701e+02    3.91922e-06

           Step           Time
       16870000    33740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34940e+03    1.81466e+04    1.21319e+04    1.05912e+03   -2.82451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61687e+03    1.04125e+05    2.80287e+05   -1.71512e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19641e+04   -1.73115e+06    3.48325e+05   -1.38282e+06   -1.26724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11055e+02    3.42466e+01    3.97262e-06

           Step           Time
       16875000    33750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69961e+03    1.84043e+04    1.23287e+04    1.06549e+03   -2.79477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55403e+03    1.04156e+05    2.78404e+05   -1.71923e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21692e+04   -1.72760e+06    3.49742e+05   -1.37786e+06   -1.26718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.12065e+02    4.61919e+01    4.08755e-06

           Step           Time
       16880000    33760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57102e+03    1.81714e+04    1.23914e+04    1.00971e+03   -2.82622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49439e+03    1.03802e+05    2.77643e+05   -1.71708e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20362e+04   -1.73016e+06    3.46694e+05   -1.38347e+06   -1.26714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11144e+02   -2.11536e+02   -8.58926e+01    3.86290e-06

           Step           Time
       16885000    33770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40306e+03    1.80785e+04    1.24073e+04    1.11937e+03   -2.87119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49440e+03    1.04437e+05    2.79272e+05   -1.71454e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19864e+04   -1.73177e+06    3.49311e+05   -1.38246e+06   -1.26712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.10912e+02   -5.22431e+00    3.96866e-06

           Step           Time
       16890000    33780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41169e+03    1.81082e+04    1.22442e+04    1.08651e+03   -2.78509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58188e+03    1.04409e+05    2.79544e+05   -1.71926e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19115e+04   -1.73246e+06    3.47952e+05   -1.38450e+06   -1.26707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.12073e+02    2.18547e+01    3.97905e-06

           Step           Time
       16895000    33790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52728e+03    1.83117e+04    1.24044e+04    1.06939e+03   -2.87506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58345e+03    1.04101e+05    2.79150e+05   -1.71996e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19080e+04   -1.73016e+06    3.48992e+05   -1.38116e+06   -1.26706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.12246e+02    1.09722e+01    4.02017e-06

           Step           Time
       16900000    33800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67333e+03    1.82658e+04    1.24807e+04    1.13780e+03   -2.86869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60891e+03    1.04448e+05    2.77600e+05   -1.71400e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21607e+04   -1.72814e+06    3.50632e+05   -1.37751e+06   -1.26701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14678e+02   -2.10779e+02   -1.12041e+02    4.04935e-06

           Step           Time
       16905000    33810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60985e+03    1.83165e+04    1.23814e+04    1.05227e+03   -2.84936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54785e+03    1.03892e+05    2.80403e+05   -1.71531e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21009e+04   -1.72792e+06    3.49234e+05   -1.37869e+06   -1.26698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.11102e+02    7.78732e+01    4.12988e-06

           Step           Time
       16910000    33820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77173e+03    1.81732e+04    1.23762e+04    1.11366e+03   -2.82859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52137e+03    1.03995e+05    2.79508e+05   -1.71489e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20053e+04   -1.72889e+06    3.49151e+05   -1.37974e+06   -1.26692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10998e+02   -1.76068e+01    4.04959e-06

           Step           Time
       16915000    33830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31783e+03    1.83282e+04    1.25155e+04    1.13970e+03   -2.77237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52928e+03    1.04328e+05    2.76463e+05   -1.71495e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21241e+04   -1.73000e+06    3.48374e+05   -1.38162e+06   -1.26694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.11012e+02   -1.02450e+02    3.98558e-06

           Step           Time
       16920000    33840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57182e+03    1.80209e+04    1.24134e+04    1.02205e+03   -2.77547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56104e+03    1.04314e+05    2.77689e+05   -1.71117e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20449e+04   -1.73043e+06    3.49585e+05   -1.38085e+06   -1.26693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.10083e+02   -8.09639e+01    3.95118e-06

           Step           Time
       16925000    33850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72510e+03    1.81514e+04    1.25069e+04    1.10132e+03   -2.83837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39988e+03    1.03855e+05    2.78403e+05   -1.71709e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20432e+04   -1.73060e+06    3.50202e+05   -1.38040e+06   -1.26690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14292e+02   -2.11539e+02   -9.66165e+01    4.08474e-06

           Step           Time
       16930000    33860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54255e+03    1.83241e+04    1.22453e+04    1.04663e+03   -2.84085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50307e+03    1.04127e+05    2.81454e+05   -1.72236e+04   -2.15452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22418e+04   -1.73309e+06    3.50464e+05   -1.38263e+06   -1.26681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14528e+02   -2.12836e+02    6.61788e+01    4.01870e-06

           Step           Time
       16935000    33870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53255e+03    1.84155e+04    1.25210e+04    1.16218e+03   -2.87393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47535e+03    1.03921e+05    2.79280e+05   -1.71571e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.72811e+06    3.48941e+05   -1.37917e+06   -1.26678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11198e+02    2.13395e+01    4.01767e-06

           Step           Time
       16940000    33880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37737e+03    1.81814e+04    1.24432e+04    1.21458e+03   -2.84865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53977e+03    1.04537e+05    2.77793e+05   -1.71532e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22341e+04   -1.72804e+06    3.47002e+05   -1.38104e+06   -1.26677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11421e+02   -2.11104e+02   -2.04781e+01    4.05983e-06

           Step           Time
       16945000    33890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72042e+03    1.82482e+04    1.23512e+04    1.11095e+03   -2.77044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42100e+03    1.03741e+05    2.77522e+05   -1.71410e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20806e+04   -1.72907e+06    3.49744e+05   -1.37933e+06   -1.26675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.10803e+02   -1.28016e+02    4.09624e-06

           Step           Time
       16950000    33900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39300e+03    1.82208e+04    1.24041e+04    1.10662e+03   -2.83562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70255e+03    1.04115e+05    2.79389e+05   -1.71822e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20864e+04   -1.73005e+06    3.48714e+05   -1.38134e+06   -1.26669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11818e+02   -6.62025e+00    4.09271e-06

           Step           Time
       16955000    33910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67007e+03    1.84122e+04    1.25601e+04    1.12406e+03   -2.86636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45007e+03    1.03892e+05    2.77617e+05   -1.71285e+04   -2.14579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21794e+04   -1.72788e+06    3.49870e+05   -1.37801e+06   -1.26665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13995e+02   -2.10496e+02   -1.69072e+02    4.00902e-06

Writing checkpoint, step 16959400 at Wed Dec 13 21:44:24 2023


           Step           Time
       16960000    33920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47003e+03    1.85844e+04    1.24161e+04    1.10582e+03   -2.89828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50731e+03    1.03727e+05    2.79645e+05   -1.71213e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23315e+04   -1.72826e+06    3.50596e+05   -1.37766e+06   -1.26664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14647e+02   -2.10319e+02    8.08299e+01    3.90023e-06

           Step           Time
       16965000    33930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36571e+03    1.80515e+04    1.22194e+04    1.06782e+03   -2.85213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65341e+03    1.04023e+05    2.80695e+05   -1.71794e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21999e+04   -1.73148e+06    3.49289e+05   -1.38219e+06   -1.26664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11748e+02    1.05122e+02    4.05096e-06

           Step           Time
       16970000    33940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29711e+03    1.82216e+04    1.22864e+04    1.08947e+03   -2.76417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52631e+03    1.04067e+05    2.78517e+05   -1.71539e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21723e+04   -1.72829e+06    3.47898e+05   -1.38039e+06   -1.26658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11120e+02    5.79143e+01    4.08006e-06

           Step           Time
       16975000    33950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57343e+03    1.81415e+04    1.22728e+04    1.02735e+03   -2.71093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45983e+03    1.04219e+05    2.79683e+05   -1.71835e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19378e+04   -1.73201e+06    3.49287e+05   -1.38272e+06   -1.26653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11848e+02    2.39500e+01    3.97593e-06

           Step           Time
       16980000    33960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69682e+03    1.83801e+04    1.24718e+04    1.06391e+03   -2.84411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48989e+03    1.03986e+05    2.82090e+05   -1.71704e+04   -2.15500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20516e+04   -1.73279e+06    3.48322e+05   -1.38447e+06   -1.26651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11526e+02    1.04739e+02    3.94430e-06

           Step           Time
       16985000    33970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70741e+03    1.83397e+04    1.25976e+04    1.09508e+03   -2.88643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50156e+03    1.03718e+05    2.79039e+05   -1.71531e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22891e+04   -1.72859e+06    3.48240e+05   -1.38035e+06   -1.26646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.11100e+02   -3.73778e+01    4.05025e-06

           Step           Time
       16990000    33980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65529e+03    1.83106e+04    1.23373e+04    1.01266e+03   -2.82014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59123e+03    1.04238e+05    2.79229e+05   -1.71501e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22118e+04   -1.72900e+06    3.48774e+05   -1.38023e+06   -1.26647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11027e+02    2.64315e+01    4.10484e-06

           Step           Time
       16995000    33990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38811e+03    1.82595e+04    1.24678e+04    1.10385e+03   -2.88632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55588e+03    1.04341e+05    2.78338e+05   -1.71598e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19527e+04   -1.73092e+06    3.48127e+05   -1.38280e+06   -1.26645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11266e+02   -3.56555e+01    4.02615e-06

           Step           Time
       17000000    34000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21709e+03    1.83434e+04    1.24677e+04    1.10006e+03   -2.90816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38356e+03    1.04110e+05    2.78223e+05   -1.71927e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21424e+04   -1.73285e+06    3.48136e+05   -1.38471e+06   -1.26639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.12075e+02   -2.91410e+01    3.92713e-06

           Step           Time
       17005000    34010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64166e+03    1.79545e+04    1.24292e+04    1.02293e+03   -2.86081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46403e+03    1.04135e+05    2.79563e+05   -1.71740e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19837e+04   -1.73158e+06    3.48070e+05   -1.38351e+06   -1.26638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11616e+02   -5.40340e+00    3.87765e-06

           Step           Time
       17010000    34020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33402e+03    1.83587e+04    1.24683e+04    1.14264e+03   -2.89832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44027e+03    1.03969e+05    2.79085e+05   -1.71453e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19907e+04   -1.73092e+06    3.48440e+05   -1.38248e+06   -1.26635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.10909e+02   -2.78348e+01    3.87801e-06

           Step           Time
       17015000    34030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39430e+03    1.83679e+04    1.23511e+04    1.10973e+03   -2.80632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53624e+03    1.04287e+05    2.78049e+05   -1.71546e+04   -2.14713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20521e+04   -1.72894e+06    3.50406e+05   -1.37854e+06   -1.26634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14476e+02   -2.11138e+02   -2.13157e+01    3.94338e-06

           Step           Time
       17020000    34040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56799e+03    1.80922e+04    1.24853e+04    1.09646e+03   -2.85254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58051e+03    1.04138e+05    2.79315e+05   -1.71859e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20428e+04   -1.73010e+06    3.48358e+05   -1.38174e+06   -1.26627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.11908e+02    2.58725e+01    3.80926e-06

           Step           Time
       17025000    34050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57885e+03    1.84525e+04    1.23301e+04    1.06993e+03   -2.91833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56782e+03    1.04122e+05    2.79820e+05   -1.71350e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20518e+04   -1.72857e+06    3.47980e+05   -1.38059e+06   -1.26623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10657e+02    8.89716e+01    4.03586e-06

           Step           Time
       17030000    34060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25737e+03    1.83464e+04    1.23137e+04    1.07217e+03   -2.94054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50664e+03    1.04735e+05    2.79247e+05   -1.71205e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22504e+04   -1.72930e+06    3.48419e+05   -1.38088e+06   -1.26620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10299e+02   -4.18419e+01    4.10030e-06

           Step           Time
       17035000    34070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29998e+03    1.80043e+04    1.22471e+04    1.04826e+03   -2.86109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57597e+03    1.03878e+05    2.75913e+05   -1.71292e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19889e+04   -1.73251e+06    3.48163e+05   -1.38435e+06   -1.26619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.10513e+02   -2.09848e+02    3.92240e-06

           Step           Time
       17040000    34080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67116e+03    1.80548e+04    1.24091e+04    1.11720e+03   -3.01238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41516e+03    1.04709e+05    2.79108e+05   -1.71846e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22354e+04   -1.73125e+06    3.49641e+05   -1.38161e+06   -1.26615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.11877e+02   -3.25692e+01    4.09180e-06

           Step           Time
       17045000    34090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52448e+03    1.80669e+04    1.22773e+04    1.10236e+03   -2.86439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54001e+03    1.04499e+05    2.78070e+05   -1.71839e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19490e+04   -1.73216e+06    3.49526e+05   -1.38264e+06   -1.26616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11860e+02    3.74509e+01    4.13574e-06

           Step           Time
       17050000    34100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48754e+03    1.86403e+04    1.23443e+04    1.04866e+03   -2.91599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65979e+03    1.04233e+05    2.79776e+05   -1.71930e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17628e+04   -1.73064e+06    3.49504e+05   -1.38114e+06   -1.26607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.12084e+02    7.49987e+01    4.01810e-06

           Step           Time
       17055000    34110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61023e+03    1.81351e+04    1.23401e+04    1.13164e+03   -2.84740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54214e+03    1.04111e+05    2.79109e+05   -1.72090e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19396e+04   -1.73163e+06    3.50001e+05   -1.38163e+06   -1.26609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14112e+02   -2.12477e+02    2.29760e+01    3.88995e-06

           Step           Time
       17060000    34120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33465e+03    1.81506e+04    1.24032e+04    1.02802e+03   -2.90129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59114e+03    1.03705e+05    2.78442e+05   -1.71630e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20274e+04   -1.73240e+06    3.48580e+05   -1.38382e+06   -1.26606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11345e+02   -5.94085e+01    3.96612e-06

           Step           Time
       17065000    34130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56031e+03    1.88118e+04    1.24489e+04    1.05360e+03   -2.94923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48621e+03    1.03966e+05    2.77408e+05   -1.71319e+04   -2.14277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22197e+04   -1.72489e+06    3.48241e+05   -1.37665e+06   -1.26597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.10581e+02   -4.35076e+01    4.03644e-06

           Step           Time
       17070000    34140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58572e+03    1.83422e+04    1.24177e+04    1.07194e+03   -2.91008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48027e+03    1.04393e+05    2.79711e+05   -1.71939e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.72972e+06    3.50647e+05   -1.37907e+06   -1.26601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14692e+02   -2.12106e+02    2.14760e+01    4.06896e-06

           Step           Time
       17075000    34150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45517e+03    1.84013e+04    1.21279e+04    1.12151e+03   -2.84384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52988e+03    1.04349e+05    2.80274e+05   -1.71563e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21438e+04   -1.72922e+06    3.48671e+05   -1.38055e+06   -1.26595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.11178e+02    1.06574e+02    4.02125e-06

           Step           Time
       17080000    34160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71600e+03    1.80826e+04    1.24599e+04    1.14335e+03   -2.92352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43652e+03    1.04337e+05    2.80783e+05   -1.71667e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.72997e+06    3.48262e+05   -1.38171e+06   -1.26599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11435e+02    6.49759e+00    4.09545e-06

           Step           Time
       17085000    34170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61962e+03    1.86012e+04    1.24114e+04    1.08618e+03   -2.90557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55182e+03    1.04028e+05    2.79741e+05   -1.71548e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20805e+04   -1.72918e+06    3.48453e+05   -1.38072e+06   -1.26591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11143e+02   -8.29998e+00    4.15394e-06

           Step           Time
       17090000    34180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48414e+03    1.83614e+04    1.24129e+04    1.06675e+03   -2.82790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61843e+03    1.04230e+05    2.81703e+05   -1.71909e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22938e+04   -1.72931e+06    3.51432e+05   -1.37788e+06   -1.26590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15397e+02   -2.12031e+02    1.28225e+02    3.95647e-06

           Step           Time
       17095000    34190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48521e+03    1.80086e+04    1.24252e+04    1.16818e+03   -2.83296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73800e+03    1.04140e+05    2.78876e+05   -1.71753e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20790e+04   -1.72968e+06    3.48643e+05   -1.38104e+06   -1.26588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.11648e+02    3.32387e+01    4.09061e-06

           Step           Time
       17100000    34200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39918e+03    1.82393e+04    1.26015e+04    1.16619e+03   -2.83372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58358e+03    1.04013e+05    2.79442e+05   -1.72160e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20394e+04   -1.73029e+06    3.50845e+05   -1.37944e+06   -1.26587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14870e+02   -2.12649e+02    1.34124e+02    4.21461e-06

           Step           Time
       17105000    34210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65182e+03    1.81803e+04    1.22663e+04    1.06316e+03   -2.89586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61573e+03    1.03867e+05    2.78637e+05   -1.71680e+04   -2.14692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20799e+04   -1.72862e+06    3.47181e+05   -1.38144e+06   -1.26579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11581e+02   -2.11467e+02   -5.52811e+00    4.01738e-06

           Step           Time
       17110000    34220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53237e+03    1.82429e+04    1.24529e+04    1.11080e+03   -2.93556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56326e+03    1.03982e+05    2.81366e+05   -1.71842e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20974e+04   -1.72860e+06    3.49974e+05   -1.37863e+06   -1.26578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14088e+02   -2.11867e+02    1.84449e+02    4.10615e-06

           Step           Time
       17115000    34230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33367e+03    1.83696e+04    1.23605e+04    1.11634e+03   -2.78628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46297e+03    1.03664e+05    2.77008e+05   -1.71775e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.73097e+06    3.47831e+05   -1.38314e+06   -1.26573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12165e+02   -2.11701e+02   -1.01361e+02    3.95774e-06

           Step           Time
       17120000    34240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56412e+03    1.83300e+04    1.23862e+04    1.07210e+03   -2.88751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47388e+03    1.03529e+05    2.78482e+05   -1.71240e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20531e+04   -1.72962e+06    3.49096e+05   -1.38052e+06   -1.26573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10386e+02   -5.29826e+01    4.02528e-06

           Step           Time
       17125000    34250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34021e+03    1.81612e+04    1.24173e+04    1.19242e+03   -2.84921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58633e+03    1.03821e+05    2.80550e+05   -1.71503e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21251e+04   -1.73042e+06    3.48976e+05   -1.38145e+06   -1.26569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11033e+02    7.39936e+01    3.94752e-06

           Step           Time
       17130000    34260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62553e+03    1.84448e+04    1.23759e+04    1.03047e+03   -2.89480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42901e+03    1.03901e+05    2.80713e+05   -1.71802e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20996e+04   -1.72997e+06    3.48903e+05   -1.38106e+06   -1.26565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11768e+02    3.40037e+01    4.05898e-06

           Step           Time
       17135000    34270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54402e+03    1.81835e+04    1.22985e+04    1.05173e+03   -2.84500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46914e+03    1.04224e+05    2.80105e+05   -1.71771e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20235e+04   -1.73042e+06    3.47759e+05   -1.38266e+06   -1.26560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12100e+02   -2.11691e+02    6.31002e+00    4.02816e-06

           Step           Time
       17140000    34280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22878e+03    1.84134e+04    1.22885e+04    1.06702e+03   -2.86937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61387e+03    1.04299e+05    2.77983e+05   -1.71166e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22647e+04   -1.72995e+06    3.48547e+05   -1.38140e+06   -1.26558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10204e+02   -4.15639e+01    4.08912e-06

           Step           Time
       17145000    34290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47488e+03    1.85651e+04    1.22702e+04    1.15583e+03   -2.78824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57617e+03    1.04099e+05    2.79692e+05   -1.71670e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20171e+04   -1.72966e+06    3.50067e+05   -1.37960e+06   -1.26553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14172e+02   -2.11442e+02    1.11511e+02    4.11934e-06

           Step           Time
       17150000    34300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65378e+03    1.83279e+04    1.23339e+04    1.04626e+03   -2.74011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52065e+03    1.03710e+05    2.82310e+05   -1.71896e+04   -2.15341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22086e+04   -1.73122e+06    3.47543e+05   -1.38368e+06   -1.26548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11907e+02   -2.11999e+02    1.42365e+02    3.85686e-06

           Step           Time
       17155000    34310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50547e+03    1.80227e+04    1.24306e+04    1.13546e+03   -2.82489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47429e+03    1.04134e+05    2.77457e+05   -1.71866e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20597e+04   -1.72938e+06    3.49125e+05   -1.38026e+06   -1.26550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11925e+02   -4.68526e+01    3.98824e-06

           Step           Time
       17160000    34320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52610e+03    1.82414e+04    1.23731e+04    1.05287e+03   -2.89045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54565e+03    1.03175e+05    2.81639e+05   -1.71776e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20206e+04   -1.73224e+06    3.49086e+05   -1.38315e+06   -1.26547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.11703e+02    1.27737e+02    4.11044e-06

           Step           Time
       17165000    34330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31601e+03    1.81703e+04    1.22965e+04    1.11904e+03   -2.86975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55652e+03    1.03672e+05    2.80199e+05   -1.71728e+04   -2.15181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20936e+04   -1.73243e+06    3.48066e+05   -1.38436e+06   -1.26543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.11586e+02    5.26246e+00    3.86901e-06

           Step           Time
       17170000    34340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38569e+03    1.82409e+04    1.22966e+04    1.08358e+03   -2.86901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56044e+03    1.03681e+05    2.81324e+05   -1.71293e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20415e+04   -1.73095e+06    3.48644e+05   -1.38230e+06   -1.26537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.10516e+02    1.66813e+01    4.04087e-06

           Step           Time
       17175000    34350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64632e+03    1.83276e+04    1.23185e+04    1.09055e+03   -2.87208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51217e+03    1.04125e+05    2.79270e+05   -1.71635e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21464e+04   -1.73118e+06    3.48644e+05   -1.38253e+06   -1.26535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.11356e+02   -3.17382e+01    3.91885e-06

           Step           Time
       17180000    34360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61389e+03    1.81118e+04    1.21596e+04    1.15337e+03   -2.85285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54908e+03    1.03824e+05    2.77629e+05   -1.71507e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20975e+04   -1.73193e+06    3.49524e+05   -1.38240e+06   -1.26534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11043e+02   -7.42387e+01    3.98933e-06

           Step           Time
       17185000    34370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77101e+03    1.85751e+04    1.23823e+04    1.07426e+03   -2.85823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32327e+03    1.03688e+05    2.78667e+05   -1.71794e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20793e+04   -1.72984e+06    3.48187e+05   -1.38165e+06   -1.26531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11747e+02   -4.12768e+01    3.89884e-06

           Step           Time
       17190000    34380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45716e+03    1.85057e+04    1.23515e+04    1.05503e+03   -2.88901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44850e+03    1.04222e+05    2.79836e+05   -1.71266e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21735e+04   -1.72713e+06    3.49134e+05   -1.37800e+06   -1.26529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.10450e+02    5.60399e+01    4.04715e-06

           Step           Time
       17195000    34390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23381e+03    1.84453e+04    1.22411e+04    1.08435e+03   -2.86669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45108e+03    1.04207e+05    2.79975e+05   -1.72025e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20855e+04   -1.73082e+06    3.48294e+05   -1.38252e+06   -1.26527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.12316e+02    6.95612e+01    3.90998e-06

           Step           Time
       17200000    34400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32306e+03    1.82602e+04    1.24259e+04    1.20913e+03   -2.88290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52452e+03    1.04608e+05    2.80222e+05   -1.71215e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22262e+04   -1.72977e+06    3.49540e+05   -1.38023e+06   -1.26523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10324e+02    5.10940e+01    4.06692e-06

           Step           Time
       17205000    34410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43446e+03    1.79675e+04    1.24239e+04    1.14423e+03   -2.99902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53369e+03    1.04406e+05    2.79548e+05   -1.71373e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.73260e+06    3.47043e+05   -1.38556e+06   -1.26519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11458e+02   -2.10714e+02   -1.80878e+01    4.11171e-06

           Step           Time
       17210000    34420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49704e+03    1.86319e+04    1.22722e+04    1.11646e+03   -2.84591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45271e+03    1.03792e+05    2.80124e+05   -1.72033e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19229e+04   -1.72979e+06    3.48197e+05   -1.38160e+06   -1.26514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.12336e+02    7.14445e+01    3.98988e-06

           Step           Time
       17215000    34430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40692e+03    1.82496e+04    1.25128e+04    1.08308e+03   -2.83981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50345e+03    1.03942e+05    2.77929e+05   -1.71402e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22102e+04   -1.73122e+06    3.47888e+05   -1.38333e+06   -1.26514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.10783e+02   -8.94470e+01    4.00871e-06

           Step           Time
       17220000    34440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62627e+03    1.80905e+04    1.23784e+04    1.20488e+03   -2.86216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43287e+03    1.03840e+05    2.78694e+05   -1.71663e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21575e+04   -1.72939e+06    3.48634e+05   -1.38076e+06   -1.26514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.11425e+02   -2.51302e+01    4.18769e-06

           Step           Time
       17225000    34450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45857e+03    1.82661e+04    1.23402e+04    1.08828e+03   -2.75612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61333e+03    1.03693e+05    2.80025e+05   -1.72046e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21279e+04   -1.72895e+06    3.48649e+05   -1.38030e+06   -1.26511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.12369e+02    8.85994e+01    4.08340e-06

           Step           Time
       17230000    34460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56133e+03    1.82415e+04    1.23680e+04    9.80901e+02   -2.89293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44518e+03    1.04279e+05    2.78429e+05   -1.71536e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22109e+04   -1.73035e+06    3.47557e+05   -1.38280e+06   -1.26501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11919e+02   -2.11113e+02   -6.10785e+01    4.16410e-06

           Step           Time
       17235000    34470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80684e+03    1.85542e+04    1.23780e+04    1.09995e+03   -2.84524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49764e+03    1.04091e+05    2.81801e+05   -1.71633e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.72892e+06    3.49060e+05   -1.37986e+06   -1.26496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11351e+02    5.23871e+01    4.07468e-06

           Step           Time
       17240000    34480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33763e+03    1.82308e+04    1.21856e+04    1.02753e+03   -2.76522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55305e+03    1.04396e+05    2.81554e+05   -1.71278e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23164e+04   -1.73044e+06    3.49078e+05   -1.38136e+06   -1.26499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10478e+02    9.00377e+01    3.85867e-06

           Step           Time
       17245000    34490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65055e+03    1.80462e+04    1.24284e+04    1.18715e+03   -2.82760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68424e+03    1.04247e+05    2.78092e+05   -1.71572e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.73004e+06    3.47730e+05   -1.38231e+06   -1.26495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12074e+02   -2.11201e+02   -5.01026e+01    4.00753e-06

           Step           Time
       17250000    34500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68440e+03    1.82950e+04    1.22416e+04    1.03771e+03   -2.78328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57673e+03    1.03907e+05    2.77222e+05   -1.71669e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21615e+04   -1.72933e+06    3.50063e+05   -1.37926e+06   -1.26494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14168e+02   -2.11440e+02   -3.23308e+01    4.10933e-06

           Step           Time
       17255000    34510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41370e+03    1.84532e+04    1.23734e+04    1.07107e+03   -2.79601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49116e+03    1.04709e+05    2.76251e+05   -1.71987e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.72852e+06    3.49815e+05   -1.37870e+06   -1.26490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.12223e+02   -5.29572e+01    4.19498e-06

           Step           Time
       17260000    34520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54789e+03    1.84813e+04    1.24692e+04    1.14367e+03   -2.89632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35363e+03    1.03924e+05    2.81770e+05   -1.71690e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21528e+04   -1.73024e+06    3.48078e+05   -1.38216e+06   -1.26482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11492e+02    9.10200e+01    3.87376e-06

           Step           Time
       17265000    34530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40773e+03    1.86472e+04    1.23452e+04    1.10475e+03   -2.98428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49182e+03    1.04124e+05    2.79377e+05   -1.71557e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20809e+04   -1.73111e+06    3.49484e+05   -1.38162e+06   -1.26480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.11164e+02   -5.05212e+01    4.06747e-06

           Step           Time
       17270000    34540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50446e+03    1.82591e+04    1.24851e+04    1.08637e+03   -2.89018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52349e+03    1.03970e+05    2.80114e+05   -1.71520e+04   -2.15003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22428e+04   -1.72988e+06    3.51252e+05   -1.37863e+06   -1.26480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15235e+02   -2.11073e+02    1.75400e-02    4.34773e-06

           Step           Time
       17275000    34550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43687e+03    1.80604e+04    1.23584e+04    1.11399e+03   -2.86338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43832e+03    1.03901e+05    2.78224e+05   -1.71598e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19893e+04   -1.73121e+06    3.48408e+05   -1.38280e+06   -1.26478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11265e+02   -8.61101e+01    4.11626e-06

           Step           Time
       17280000    34560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69116e+03    1.81270e+04    1.24472e+04    1.02941e+03   -2.90262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37043e+03    1.03977e+05    2.78462e+05   -1.71788e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19901e+04   -1.73072e+06    3.48127e+05   -1.38260e+06   -1.26476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11732e+02   -5.78945e+01    3.93056e-06

           Step           Time
       17285000    34570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69454e+03    1.80626e+04    1.24518e+04    1.10355e+03   -2.87001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47610e+03    1.04027e+05    2.77992e+05   -1.71653e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21999e+04   -1.72973e+06    3.48962e+05   -1.38077e+06   -1.26471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11401e+02   -6.76078e+01    3.97728e-06

           Step           Time
       17290000    34580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43691e+03    1.82990e+04    1.22973e+04    1.02489e+03   -2.91621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41890e+03    1.04592e+05    2.79516e+05   -1.71623e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22744e+04   -1.72929e+06    3.48421e+05   -1.38087e+06   -1.26467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11326e+02   -1.87003e+01    3.96191e-06

           Step           Time
       17295000    34590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48009e+03    1.79185e+04    1.23416e+04    9.83716e+02   -2.84415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55125e+03    1.04453e+05    2.80545e+05   -1.71969e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22011e+04   -1.73121e+06    3.47403e+05   -1.38380e+06   -1.26464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11781e+02   -2.12179e+02    7.54800e+01    4.09380e-06

           Step           Time
       17300000    34600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46925e+03    1.85604e+04    1.24402e+04    1.11809e+03   -2.76579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54041e+03    1.03781e+05    2.79202e+05   -1.71778e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20646e+04   -1.72973e+06    3.48134e+05   -1.38159e+06   -1.26462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11708e+02    8.15342e+01    3.94169e-06

           Step           Time
       17305000    34610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56287e+03    1.87938e+04    1.22378e+04    1.07372e+03   -2.77574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49116e+03    1.03831e+05    2.81152e+05   -1.71703e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.73005e+06    3.49479e+05   -1.38057e+06   -1.26462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11525e+02    9.62897e+01    4.07398e-06

           Step           Time
       17310000    34620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97273e+03    1.80994e+04    1.24771e+04    1.11289e+03   -2.89948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41219e+03    1.04125e+05    2.80091e+05   -1.72286e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22141e+04   -1.73210e+06    3.47359e+05   -1.38474e+06   -1.26455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11741e+02   -2.12960e+02   -1.28419e+01    4.05561e-06

           Step           Time
       17315000    34630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48885e+03    1.84244e+04    1.24882e+04    1.15550e+03   -2.79146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53371e+03    1.03850e+05    2.78603e+05   -1.71724e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18742e+04   -1.73088e+06    3.47436e+05   -1.38344e+06   -1.26455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11810e+02   -2.11576e+02   -1.67301e+01    3.82470e-06

           Step           Time
       17320000    34640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63936e+03    1.85126e+04    1.26386e+04    1.10844e+03   -2.79492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48137e+03    1.04033e+05    2.79178e+05   -1.71330e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22174e+04   -1.72779e+06    3.51404e+05   -1.37638e+06   -1.26450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15371e+02   -2.10606e+02   -9.23351e+00    4.14558e-06

           Step           Time
       17325000    34650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47339e+03    1.86185e+04    1.26222e+04    1.16991e+03   -2.86351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54308e+03    1.04177e+05    2.79877e+05   -1.71347e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19330e+04   -1.73056e+06    3.49052e+05   -1.38151e+06   -1.26445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10648e+02   -1.99095e+01    3.99959e-06

           Step           Time
       17330000    34660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33849e+03    1.77916e+04    1.23868e+04    1.04852e+03   -2.69731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53266e+03    1.04108e+05    2.78525e+05   -1.71633e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19272e+04   -1.73104e+06    3.49118e+05   -1.38192e+06   -1.26451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11351e+02   -7.30278e+01    4.07647e-06

           Step           Time
       17335000    34670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55543e+03    1.83600e+04    1.26111e+04    1.06042e+03   -2.89746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39154e+03    1.03917e+05    2.79293e+05   -1.72075e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20519e+04   -1.73233e+06    3.48930e+05   -1.38340e+06   -1.26442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.12440e+02   -2.98308e+01    4.01458e-06

           Step           Time
       17340000    34680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61869e+03    1.81470e+04    1.25234e+04    1.25256e+03   -2.77708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56596e+03    1.04153e+05    2.76633e+05   -1.71041e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21130e+04   -1.72938e+06    3.48580e+05   -1.38080e+06   -1.26438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.09899e+02   -1.20419e+02    4.03401e-06

           Step           Time
       17345000    34690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60268e+03    1.83880e+04    1.25896e+04    1.14465e+03   -2.83329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49529e+03    1.04074e+05    2.76566e+05   -1.71412e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20764e+04   -1.72860e+06    3.49331e+05   -1.37927e+06   -1.26430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10809e+02   -9.16122e+01    4.03404e-06

           Step           Time
       17350000    34700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50360e+03    1.84740e+04    1.25122e+04    1.12854e+03   -2.90334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45358e+03    1.03855e+05    2.76756e+05   -1.71547e+04   -2.14541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19169e+04   -1.72887e+06    3.48842e+05   -1.38002e+06   -1.26428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.11140e+02   -1.27184e+02    3.86470e-06

           Step           Time
       17355000    34710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69357e+03    1.85203e+04    1.23485e+04    1.05706e+03   -2.80862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37849e+03    1.04213e+05    2.78494e+05   -1.71350e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22353e+04   -1.72742e+06    3.48817e+05   -1.37860e+06   -1.26424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10656e+02   -4.05400e+01    4.19406e-06

           Step           Time
       17360000    34720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15952e+03    1.80019e+04    1.23963e+04    1.11787e+03   -2.82615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58222e+03    1.04043e+05    2.79555e+05   -1.71204e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22458e+04   -1.72868e+06    3.47415e+05   -1.38126e+06   -1.26423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11791e+02   -2.10297e+02    3.51202e+01    3.99245e-06

           Step           Time
       17365000    34730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64430e+03    1.81506e+04    1.24605e+04    1.15380e+03   -2.90759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55652e+03    1.03960e+05    2.76901e+05   -1.71469e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19859e+04   -1.72929e+06    3.48887e+05   -1.38040e+06   -1.26417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.10949e+02   -1.44052e+02    3.86128e-06

           Step           Time
       17370000    34740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52624e+03    1.85854e+04    1.24716e+04    1.10547e+03   -2.78813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55917e+03    1.04117e+05    2.80359e+05   -1.71415e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21684e+04   -1.72712e+06    3.47419e+05   -1.37970e+06   -1.26412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.10816e+02    7.93174e+01    3.85767e-06

           Step           Time
       17375000    34750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63510e+03    1.83389e+04    1.24305e+04    1.05283e+03   -2.73915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40887e+03    1.04052e+05    2.79858e+05   -1.71400e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20051e+04   -1.72989e+06    3.49854e+05   -1.38004e+06   -1.26413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.10778e+02   -2.00461e+01    3.99612e-06

           Step           Time
       17380000    34760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53055e+03    1.81893e+04    1.25246e+04    9.94072e+02   -2.94795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54430e+03    1.04323e+05    2.79789e+05   -1.71542e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23514e+04   -1.73170e+06    3.47630e+05   -1.38408e+06   -1.26406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.11127e+02   -2.48179e+01    3.91113e-06

           Step           Time
       17385000    34770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73219e+03    1.83503e+04    1.24798e+04    1.06494e+03   -2.86667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43754e+03    1.04304e+05    2.82166e+05   -1.71677e+04   -2.15361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19972e+04   -1.73111e+06    3.48866e+05   -1.38225e+06   -1.26403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11460e+02    2.97974e+01    3.99372e-06

           Step           Time
       17390000    34780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59681e+03    1.84424e+04    1.24057e+04    1.18497e+03   -2.82159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51287e+03    1.03666e+05    2.79766e+05   -1.71690e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21312e+04   -1.72902e+06    3.49042e+05   -1.37997e+06   -1.26400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11492e+02    6.88063e+00    4.12212e-06

           Step           Time
       17395000    34790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54385e+03    1.84436e+04    1.24847e+04    1.09162e+03   -2.92267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54023e+03    1.04379e+05    2.78411e+05   -1.71330e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20726e+04   -1.72799e+06    3.48551e+05   -1.37944e+06   -1.26398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10606e+02   -6.44774e+01    4.16567e-06

           Step           Time
       17400000    34800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58714e+03    1.83516e+04    1.24980e+04    1.09833e+03   -2.84429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63187e+03    1.04473e+05    2.77859e+05   -1.71914e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21397e+04   -1.73023e+06    3.48914e+05   -1.38132e+06   -1.26393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.12042e+02   -1.85852e+01    3.92142e-06

           Step           Time
       17405000    34810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71797e+03    1.80995e+04    1.26167e+04    9.82161e+02   -2.82029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37695e+03    1.03722e+05    2.80452e+05   -1.71495e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22664e+04   -1.73023e+06    3.48430e+05   -1.38180e+06   -1.26398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11012e+02   -9.88279e+00    4.20070e-06

           Step           Time
       17410000    34820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74871e+03    1.82918e+04    1.23355e+04    1.08924e+03   -2.81864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47823e+03    1.04289e+05    2.78996e+05   -1.71630e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21740e+04   -1.72806e+06    3.48499e+05   -1.37956e+06   -1.26392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11344e+02    1.67476e+01    4.09291e-06

           Step           Time
       17415000    34830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33571e+03    1.80560e+04    1.24608e+04    1.04859e+03   -2.85203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58048e+03    1.04496e+05    2.81335e+05   -1.71189e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22600e+04   -1.72922e+06    3.45820e+05   -1.38340e+06   -1.26387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.10261e+02    7.93616e+01    3.92695e-06

           Step           Time
       17420000    34840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60614e+03    1.82238e+04    1.24858e+04    1.10050e+03   -2.92876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49726e+03    1.03969e+05    2.82890e+05   -1.71710e+04   -2.15294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21861e+04   -1.73008e+06    3.47412e+05   -1.38267e+06   -1.26384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11788e+02   -2.11540e+02    1.56763e+02    4.06734e-06

           Step           Time
       17425000    34850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45988e+03    1.80563e+04    1.24046e+04    1.07728e+03   -2.83942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51388e+03    1.04262e+05    2.79400e+05   -1.71824e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20641e+04   -1.73225e+06    3.48685e+05   -1.38357e+06   -1.26385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11821e+02   -3.17131e+01    4.02824e-06

           Step           Time
       17430000    34860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65365e+03    1.82531e+04    1.25629e+04    1.15011e+03   -2.99835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56254e+03    1.03951e+05    2.78523e+05   -1.71454e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21639e+04   -1.72741e+06    3.48455e+05   -1.37895e+06   -1.26378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10912e+02   -5.33304e-01    4.08546e-06

           Step           Time
       17435000    34870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72630e+03    1.86731e+04    1.24552e+04    1.00917e+03   -2.85236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44552e+03    1.03879e+05    2.78836e+05   -1.71178e+04   -2.14645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20705e+04   -1.72732e+06    3.49832e+05   -1.37749e+06   -1.26374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.10235e+02    2.46773e+01    4.12471e-06

           Step           Time
       17440000    34880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51767e+03    1.84489e+04    1.24439e+04    1.01969e+03   -2.86488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46138e+03    1.03898e+05    2.79143e+05   -1.72062e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21172e+04   -1.73305e+06    3.49133e+05   -1.38392e+06   -1.26373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.12409e+02   -7.62161e+01    3.96993e-06

           Step           Time
       17445000    34890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57158e+03    1.87675e+04    1.22965e+04    1.25381e+03   -2.83778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38483e+03    1.04070e+05    2.76381e+05   -1.71494e+04   -2.14416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20544e+04   -1.72737e+06    3.49009e+05   -1.37836e+06   -1.26368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11010e+02   -1.51147e+02    4.08396e-06

           Step           Time
       17450000    34900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68224e+03    1.82590e+04    1.25528e+04    1.03679e+03   -2.95702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50454e+03    1.04063e+05    2.77204e+05   -1.71543e+04   -2.14558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21134e+04   -1.72828e+06    3.50666e+05   -1.37761e+06   -1.26366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14710e+02   -2.11130e+02   -1.65343e+00    4.17673e-06

           Step           Time
       17455000    34910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61735e+03    1.82733e+04    1.25015e+04    1.14068e+03   -2.93273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42794e+03    1.04095e+05    2.80565e+05   -1.71752e+04   -2.15086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22045e+04   -1.73015e+06    3.50277e+05   -1.37987e+06   -1.26365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14360e+02   -2.11645e+02    6.41723e+01    4.02368e-06

           Step           Time
       17460000    34920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44914e+03    1.85356e+04    1.23477e+04    1.08153e+03   -3.01608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53238e+03    1.03996e+05    2.77502e+05   -1.71758e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.72855e+06    3.48260e+05   -1.38029e+06   -1.26360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11659e+02   -1.94194e+01    3.95272e-06

           Step           Time
       17465000    34930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55212e+03    1.84680e+04    1.24423e+04    1.17562e+03   -2.83585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40903e+03    1.03802e+05    2.82144e+05   -1.72018e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20897e+04   -1.73095e+06    3.48358e+05   -1.38259e+06   -1.26356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.12300e+02    1.39084e+02    4.09000e-06

           Step           Time
       17470000    34940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70104e+03    1.80405e+04    1.23696e+04    1.03745e+03   -2.89059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57965e+03    1.04111e+05    2.77907e+05   -1.71817e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.72963e+06    3.47488e+05   -1.38214e+06   -1.26355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11857e+02   -2.11804e+02   -1.45732e+01    3.94698e-06

           Step           Time
       17475000    34950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40171e+03    1.82817e+04    1.25332e+04    1.09696e+03   -2.96692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54018e+03    1.04316e+05    2.78882e+05   -1.72010e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20715e+04   -1.73107e+06    3.48039e+05   -1.38303e+06   -1.26350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.12279e+02    3.46621e+01    3.96382e-06

           Step           Time
       17480000    34960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61473e+03    1.82724e+04    1.23711e+04    1.04760e+03   -2.81097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42484e+03    1.03851e+05    2.78381e+05   -1.71070e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23267e+04   -1.72912e+06    3.49542e+05   -1.37958e+06   -1.26349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.09970e+02   -1.00503e+02    4.05965e-06

           Step           Time
       17485000    34970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58269e+03    1.81008e+04    1.23771e+04    1.09473e+03   -2.85488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38496e+03    1.04279e+05    2.79238e+05   -1.71492e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.72926e+06    3.47548e+05   -1.38171e+06   -1.26344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.11004e+02    4.52703e+01    4.13465e-06

           Step           Time
       17490000    34980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72539e+03    1.83388e+04    1.26330e+04    1.11284e+03   -2.97999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53399e+03    1.04020e+05    2.80465e+05   -1.71591e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22119e+04   -1.72894e+06    3.49424e+05   -1.37952e+06   -1.26333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.11248e+02    6.84297e+01    3.89320e-06

           Step           Time
       17495000    34990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63994e+03    1.83639e+04    1.22517e+04    1.07262e+03   -2.81903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43693e+03    1.03832e+05    2.79061e+05   -1.71802e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22440e+04   -1.73097e+06    3.48906e+05   -1.38206e+06   -1.26333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.11768e+02    6.07199e+01    4.18670e-06

           Step           Time
       17500000    35000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52429e+03    1.81749e+04    1.23220e+04    1.07277e+03   -3.04009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45898e+03    1.04219e+05    2.79004e+05   -1.71766e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20185e+04   -1.73092e+06    3.48768e+05   -1.38216e+06   -1.26332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.11679e+02   -2.85502e+00    3.94761e-06

           Step           Time
       17505000    35010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47841e+03    1.86482e+04    1.24330e+04    1.10445e+03   -2.90860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48284e+03    1.03801e+05    2.80203e+05   -1.71587e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22465e+04   -1.72999e+06    3.48948e+05   -1.38104e+06   -1.26327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.11238e+02    9.63912e+01    3.98368e-06

           Step           Time
       17510000    35020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38964e+03    1.84794e+04    1.22677e+04    1.07233e+03   -2.87536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45638e+03    1.03991e+05    2.78519e+05   -1.72057e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.73136e+06    3.48195e+05   -1.38316e+06   -1.26325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.12397e+02   -4.19326e+01    3.96529e-06

           Step           Time
       17515000    35030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70366e+03    1.83210e+04    1.26207e+04    1.16539e+03   -2.83974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47716e+03    1.03529e+05    2.79442e+05   -1.71497e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21163e+04   -1.72818e+06    3.50006e+05   -1.37817e+06   -1.26320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14117e+02   -2.11017e+02    3.77188e+00    4.01115e-06

           Step           Time
       17520000    35040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48867e+03    1.86974e+04    1.24121e+04    1.05772e+03   -2.74093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43089e+03    1.04095e+05    2.79314e+05   -1.71698e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21551e+04   -1.73097e+06    3.49961e+05   -1.38101e+06   -1.26317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14076e+02   -2.11513e+02   -4.07275e+01    4.04310e-06

           Step           Time
       17525000    35050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44811e+03    1.83184e+04    1.23413e+04    1.05626e+03   -2.82985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60595e+03    1.03917e+05    2.77099e+05   -1.71546e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20454e+04   -1.72924e+06    3.49672e+05   -1.37957e+06   -1.26314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11137e+02   -6.16626e+01    3.90504e-06

           Step           Time
       17530000    35060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73053e+03    1.84188e+04    1.24456e+04    1.09013e+03   -2.93048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36943e+03    1.03542e+05    2.80370e+05   -1.71530e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22379e+04   -1.72943e+06    3.49428e+05   -1.38000e+06   -1.26311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11099e+02    6.53269e+01    3.97767e-06

           Step           Time
       17535000    35070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63182e+03    1.84959e+04    1.22859e+04    9.80902e+02   -2.88089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48639e+03    1.03738e+05    2.76569e+05   -1.71463e+04   -2.14408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20412e+04   -1.72788e+06    3.49998e+05   -1.37788e+06   -1.26309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14110e+02   -2.10934e+02   -4.26772e+01    4.00667e-06

           Step           Time
       17540000    35080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75116e+03    1.82179e+04    1.22811e+04    1.06380e+03   -2.96605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55285e+03    1.03473e+05    2.78382e+05   -1.71346e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21686e+04   -1.73067e+06    3.50341e+05   -1.38033e+06   -1.26304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14418e+02   -2.10647e+02   -7.96352e+01    4.10467e-06

           Step           Time
       17545000    35090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51706e+03    1.86131e+04    1.23205e+04    1.05616e+03   -2.96451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41500e+03    1.04048e+05    2.81409e+05   -1.71611e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21691e+04   -1.72958e+06    3.48718e+05   -1.38086e+06   -1.26299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.11296e+02    3.92468e+01    4.07911e-06

           Step           Time
       17550000    35100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56775e+03    1.81438e+04    1.24282e+04    1.19101e+03   -2.93570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45316e+03    1.03764e+05    2.78536e+05   -1.71487e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22050e+04   -1.73094e+06    3.48553e+05   -1.38239e+06   -1.26297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.10992e+02   -2.99827e+01    3.99963e-06

           Step           Time
       17555000    35110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51162e+03    1.84941e+04    1.24200e+04    1.08939e+03   -2.82510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55523e+03    1.04054e+05    2.80119e+05   -1.71428e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21263e+04   -1.72830e+06    3.49063e+05   -1.37924e+06   -1.26293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.10847e+02    4.44037e+01    4.15974e-06

           Step           Time
       17560000    35120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63576e+03    1.81647e+04    1.25257e+04    1.17940e+03   -2.84231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35708e+03    1.04313e+05    2.79151e+05   -1.71343e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20573e+04   -1.72859e+06    3.49163e+05   -1.37942e+06   -1.26296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10638e+02   -4.94063e+01    4.07864e-06

           Step           Time
       17565000    35130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46909e+03    1.83127e+04    1.23745e+04    1.17405e+03   -2.80007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53291e+03    1.04569e+05    2.77948e+05   -1.71504e+04   -2.14685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21305e+04   -1.72829e+06    3.48057e+05   -1.38023e+06   -1.26290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.11035e+02   -6.35387e+01    3.99183e-06

           Step           Time
       17570000    35140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75296e+03    1.82074e+04    1.24054e+04    1.09445e+03   -2.88052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44553e+03    1.04519e+05    2.78154e+05   -1.71359e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21514e+04   -1.73057e+06    3.49387e+05   -1.38118e+06   -1.26285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10679e+02   -1.11011e+02    4.01532e-06

           Step           Time
       17575000    35150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51162e+03    1.83968e+04    1.22605e+04    1.12122e+03   -2.84930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53222e+03    1.04362e+05    2.80778e+05   -1.71434e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21915e+04   -1.73086e+06    3.48042e+05   -1.38282e+06   -1.26283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.10861e+02    9.00879e+01    4.05626e-06

           Step           Time
       17580000    35160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59825e+03    1.84397e+04    1.22880e+04    1.15650e+03   -2.83430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50740e+03    1.04235e+05    2.79198e+05   -1.71576e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21178e+04   -1.72892e+06    3.48029e+05   -1.38089e+06   -1.26281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.11211e+02   -9.18311e+00    3.98868e-06

           Step           Time
       17585000    35170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65797e+03    1.83479e+04    1.24601e+04    1.14786e+03   -2.88747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53455e+03    1.04182e+05    2.81328e+05   -1.71745e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22113e+04   -1.72997e+06    3.47777e+05   -1.38219e+06   -1.26274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.11626e+02    8.74681e+01    4.01220e-06

           Step           Time
       17590000    35180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61959e+03    1.82265e+04    1.23307e+04    1.08538e+03   -2.88159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50449e+03    1.03824e+05    2.79972e+05   -1.71821e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20538e+04   -1.73187e+06    3.48575e+05   -1.38329e+06   -1.26275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11814e+02   -5.43478e+00    4.03813e-06

           Step           Time
       17595000    35190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35246e+03    1.78886e+04    1.25024e+04    1.07720e+03   -2.83456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59564e+03    1.04316e+05    2.78512e+05   -1.71447e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20799e+04   -1.73094e+06    3.47520e+05   -1.38342e+06   -1.26273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11886e+02   -2.10894e+02   -1.88001e+01    3.91965e-06

           Step           Time
       17600000    35200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33657e+03    1.82339e+04    1.24750e+04    9.62946e+02   -2.92291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47590e+03    1.04071e+05    2.79434e+05   -1.71822e+04   -2.15179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19399e+04   -1.73297e+06    3.46970e+05   -1.38600e+06   -1.26269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11392e+02   -2.11816e+02    3.59310e+00    3.90118e-06

           Step           Time
       17605000    35210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63183e+03    1.80743e+04    1.23509e+04    1.12859e+03   -2.82496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60360e+03    1.03923e+05    2.78229e+05   -1.71320e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20998e+04   -1.73022e+06    3.48903e+05   -1.38132e+06   -1.26264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10583e+02   -1.02012e+02    3.85499e-06

           Step           Time
       17610000    35220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54773e+03    1.84235e+04    1.24769e+04    1.12905e+03   -2.91774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46629e+03    1.04108e+05    2.80099e+05   -1.72135e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.73004e+06    3.48836e+05   -1.38120e+06   -1.26260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.12587e+02    1.12924e+02    4.04003e-06

           Step           Time
       17615000    35230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80547e+03    1.83806e+04    1.22335e+04    1.03095e+03   -2.86452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41860e+03    1.04283e+05    2.75906e+05   -1.71275e+04   -2.14359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21548e+04   -1.72737e+06    3.49361e+05   -1.37801e+06   -1.26258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.10473e+02   -1.64808e+02    4.12596e-06

           Step           Time
       17620000    35240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63010e+03    1.83875e+04    1.24682e+04    1.12630e+03   -2.95622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44342e+03    1.04271e+05    2.77213e+05   -1.71330e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.72902e+06    3.49596e+05   -1.37942e+06   -1.26254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.10606e+02   -7.37218e+01    3.82914e-06

           Step           Time
       17625000    35250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64989e+03    1.84994e+04    1.25133e+04    1.10403e+03   -2.90850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55201e+03    1.04574e+05    2.75684e+05   -1.71460e+04   -2.14360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22438e+04   -1.72683e+06    3.51027e+05   -1.37580e+06   -1.26253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15033e+02   -2.10925e+02   -1.28932e+02    4.13784e-06

           Step           Time
       17630000    35260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36864e+03    1.82663e+04    1.22925e+04    1.04692e+03   -2.85598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56358e+03    1.04297e+05    2.81436e+05   -1.71185e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20797e+04   -1.72936e+06    3.48891e+05   -1.38047e+06   -1.26252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.10251e+02    1.32630e+01    3.99792e-06

Writing checkpoint, step 17630800 at Wed Dec 13 21:59:24 2023


           Step           Time
       17635000    35270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24910e+03    1.80228e+04    1.24996e+04    1.06193e+03   -2.90130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46899e+03    1.04111e+05    2.78474e+05   -1.71191e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22708e+04   -1.72971e+06    3.46719e+05   -1.38300e+06   -1.26247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11167e+02   -2.10267e+02   -9.83938e+01    3.95576e-06

           Step           Time
       17640000    35280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46215e+03    1.83474e+04    1.22694e+04    1.07353e+03   -2.89441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45493e+03    1.04070e+05    2.77847e+05   -1.71584e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21446e+04   -1.73083e+06    3.47807e+05   -1.38302e+06   -1.26243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.11232e+02   -8.90057e+01    4.04396e-06

           Step           Time
       17645000    35290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34721e+03    1.85447e+04    1.22319e+04    1.15783e+03   -2.85819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53708e+03    1.04100e+05    2.77519e+05   -1.71411e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20350e+04   -1.73065e+06    3.47883e+05   -1.38276e+06   -1.26241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.10807e+02   -1.02419e+02    3.90976e-06

           Step           Time
       17650000    35300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56928e+03    1.78294e+04    1.25190e+04    1.09514e+03   -2.86361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45226e+03    1.03934e+05    2.82275e+05   -1.71367e+04   -2.15393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21733e+04   -1.73209e+06    3.47840e+05   -1.38425e+06   -1.26241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.10698e+02    2.85565e+01    4.06070e-06

           Step           Time
       17655000    35310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46465e+03    1.82536e+04    1.21621e+04    1.09673e+03   -2.85245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55041e+03    1.04263e+05    2.78162e+05   -1.71681e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21868e+04   -1.72954e+06    3.47985e+05   -1.38156e+06   -1.26235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.11469e+02   -3.67416e+01    4.09581e-06

           Step           Time
       17660000    35320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33703e+03    1.82263e+04    1.23641e+04    1.10458e+03   -2.88926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46483e+03    1.03731e+05    2.76820e+05   -1.72130e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.73144e+06    3.48280e+05   -1.38316e+06   -1.26234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.12576e+02   -4.44386e+01    4.07685e-06

           Step           Time
       17665000    35330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56746e+03    1.85621e+04    1.22445e+04    1.10397e+03   -2.85041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69065e+03    1.04743e+05    2.78158e+05   -1.71645e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21766e+04   -1.72789e+06    3.50672e+05   -1.37721e+06   -1.26228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14715e+02   -2.11382e+02    5.76054e+01    4.19811e-06

           Step           Time
       17670000    35340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45068e+03    1.84455e+04    1.24415e+04    1.08686e+03   -2.92007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51924e+03    1.04196e+05    2.77069e+05   -1.71371e+04   -2.14511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18638e+04   -1.72809e+06    3.48183e+05   -1.37991e+06   -1.26228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10708e+02   -5.30362e+01    3.98610e-06

           Step           Time
       17675000    35350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58344e+03    1.83086e+04    1.23745e+04    1.04535e+03   -2.85602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48688e+03    1.04231e+05    2.78515e+05   -1.71713e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22132e+04   -1.73075e+06    3.48352e+05   -1.38240e+06   -1.26221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.11548e+02    4.75776e+01    3.91285e-06

           Step           Time
       17680000    35360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45229e+03    1.79682e+04    1.24743e+04    1.12839e+03   -2.72434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59845e+03    1.04448e+05    2.81224e+05   -1.72135e+04   -2.15478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21296e+04   -1.73329e+06    3.48268e+05   -1.38502e+06   -1.26217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.12588e+02    6.65633e+01    3.99793e-06

           Step           Time
       17685000    35370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66765e+03    1.83804e+04    1.25508e+04    1.12293e+03   -2.81904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45944e+03    1.04136e+05    2.77901e+05   -1.71460e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.72876e+06    3.48381e+05   -1.38038e+06   -1.26216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.10926e+02   -6.49476e+01    4.06421e-06

           Step           Time
       17690000    35380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51806e+03    1.82716e+04    1.26137e+04    1.11033e+03   -2.72186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48082e+03    1.03934e+05    2.79230e+05   -1.71286e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22009e+04   -1.72956e+06    3.50402e+05   -1.37916e+06   -1.26214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14472e+02   -2.10500e+02   -5.96097e+01    3.96050e-06

           Step           Time
       17695000    35390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48478e+03    1.81426e+04    1.23127e+04    1.03468e+03   -2.78271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58164e+03    1.04254e+05    2.80731e+05   -1.71826e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20687e+04   -1.73086e+06    3.48815e+05   -1.38205e+06   -1.26212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11825e+02    6.40271e+01    3.99363e-06

           Step           Time
       17700000    35400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72495e+03    1.80911e+04    1.24383e+04    1.10509e+03   -2.72935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51550e+03    1.04265e+05    2.76888e+05   -1.71778e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19991e+04   -1.73057e+06    3.47238e+05   -1.38333e+06   -1.26208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11632e+02   -2.11709e+02   -1.24524e+02    4.14380e-06

           Step           Time
       17705000    35410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35309e+03    1.80658e+04    1.24379e+04    1.06507e+03   -2.70006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60343e+03    1.04256e+05    2.79187e+05   -1.71381e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18720e+04   -1.72891e+06    3.48293e+05   -1.38062e+06   -1.26208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.10733e+02   -8.14571e+00    4.18337e-06

           Step           Time
       17710000    35420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58167e+03    1.85180e+04    1.23890e+04    1.06790e+03   -2.77409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56994e+03    1.04242e+05    2.77487e+05   -1.71253e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22196e+04   -1.72965e+06    3.50377e+05   -1.37927e+06   -1.26204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14450e+02   -2.10418e+02   -7.64808e+01    3.94697e-06

           Step           Time
       17715000    35430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58344e+03    1.79488e+04    1.22917e+04    1.06508e+03   -2.82211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68024e+03    1.04257e+05    2.80012e+05   -1.71544e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21577e+04   -1.72908e+06    3.48628e+05   -1.38045e+06   -1.26200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11132e+02    5.05779e+01    3.97732e-06

           Step           Time
       17720000    35440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72736e+03    1.83906e+04    1.24234e+04    1.11755e+03   -2.83809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51303e+03    1.04360e+05    2.79006e+05   -1.71335e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22042e+04   -1.72896e+06    3.47982e+05   -1.38098e+06   -1.26190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.10619e+02   -3.51378e+01    3.80435e-06

           Step           Time
       17725000    35450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33855e+03    1.83746e+04    1.24959e+04    1.05122e+03   -2.86862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56789e+03    1.04550e+05    2.78414e+05   -1.71288e+04   -2.14754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21902e+04   -1.72855e+06    3.48715e+05   -1.37984e+06   -1.26192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.10504e+02    5.54287e+00    4.08355e-06

           Step           Time
       17730000    35460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69408e+03    1.82226e+04    1.24736e+04    1.07738e+03   -2.76435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56381e+03    1.03934e+05    2.79395e+05   -1.71669e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21028e+04   -1.73028e+06    3.49087e+05   -1.38119e+06   -1.26189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11439e+02    1.75144e+01    4.02307e-06

           Step           Time
       17735000    35470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89500e+03    1.82334e+04    1.26399e+04    1.12333e+03   -2.74438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47921e+03    1.04094e+05    2.79259e+05   -1.72078e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21407e+04   -1.73200e+06    3.49990e+05   -1.38201e+06   -1.26183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.12447e+02   -2.93909e+01    3.94263e-06

           Step           Time
       17740000    35480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64287e+03    1.84244e+04    1.25726e+04    1.04074e+03   -2.88984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45601e+03    1.03856e+05    2.77182e+05   -1.71355e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20996e+04   -1.72885e+06    3.48376e+05   -1.38047e+06   -1.26184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.10669e+02   -1.11591e+02    4.18000e-06

           Step           Time
       17745000    35490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72544e+03    1.81533e+04    1.23606e+04    1.04907e+03   -2.82518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42957e+03    1.04222e+05    2.77601e+05   -1.71192e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24488e+04   -1.72832e+06    3.49342e+05   -1.37897e+06   -1.26182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.10268e+02   -1.00421e+02    4.07054e-06

           Step           Time
       17750000    35500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57216e+03    1.81967e+04    1.23093e+04    1.12249e+03   -2.85615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45620e+03    1.04724e+05    2.77040e+05   -1.71159e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21904e+04   -1.73044e+06    3.48684e+05   -1.38175e+06   -1.26181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.10187e+02   -1.87974e+02    4.06141e-06

           Step           Time
       17755000    35510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43044e+03    1.84918e+04    1.23555e+04    1.11839e+03   -2.86931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51183e+03    1.04576e+05    2.78914e+05   -1.71868e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21350e+04   -1.72927e+06    3.49372e+05   -1.37990e+06   -1.26179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.11930e+02    9.69400e+00    4.16649e-06

           Step           Time
       17760000    35520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52526e+03    1.80664e+04    1.24656e+04    1.05728e+03   -2.81089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59411e+03    1.04265e+05    2.77283e+05   -1.71638e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.73125e+06    3.46956e+05   -1.38429e+06   -1.26172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.11363e+02   -9.59336e+01    4.14097e-06

           Step           Time
       17765000    35530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79724e+03    1.80154e+04    1.22465e+04    1.13218e+03   -2.86377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48568e+03    1.04354e+05    2.81574e+05   -1.71665e+04   -2.15322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24040e+04   -1.73124e+06    3.49244e+05   -1.38200e+06   -1.26170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.11430e+02    5.53669e+01    4.10559e-06

           Step           Time
       17770000    35540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85577e+03    1.81051e+04    1.23133e+04    1.11951e+03   -2.71808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42615e+03    1.04170e+05    2.80403e+05   -1.72128e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22024e+04   -1.72842e+06    3.49085e+05   -1.37933e+06   -1.26167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.12571e+02    8.19275e+01    4.09617e-06

           Step           Time
       17775000    35550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47980e+03    1.83286e+04    1.23813e+04    9.97274e+02   -2.77178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56029e+03    1.04374e+05    2.80781e+05   -1.71427e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22415e+04   -1.72913e+06    3.49734e+05   -1.37940e+06   -1.26165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.10846e+02    1.24831e+01    4.21225e-06

           Step           Time
       17780000    35560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63403e+03    1.80989e+04    1.22170e+04    1.13011e+03   -2.71715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62547e+03    1.04341e+05    2.78204e+05   -1.71489e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21279e+04   -1.72963e+06    3.47278e+05   -1.38235e+06   -1.26160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11668e+02   -2.10997e+02   -6.63698e+00    4.02809e-06

           Step           Time
       17785000    35570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61686e+03    1.82556e+04    1.22529e+04    1.14558e+03   -2.66817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41515e+03    1.03823e+05    2.79768e+05   -1.71544e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21297e+04   -1.73019e+06    3.50276e+05   -1.37991e+06   -1.26160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14359e+02   -2.11132e+02   -3.71605e+01    4.14219e-06

           Step           Time
       17790000    35580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76828e+03    1.82338e+04    1.24032e+04    1.05648e+03   -2.80074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58090e+03    1.04105e+05    2.77536e+05   -1.71509e+04   -2.14553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.72777e+06    3.47561e+05   -1.38021e+06   -1.26150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11923e+02   -2.11048e+02   -3.72529e+01    4.03453e-06

           Step           Time
       17795000    35590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59557e+03    1.81704e+04    1.23752e+04    1.12369e+03   -2.89780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66297e+03    1.04568e+05    2.78946e+05   -1.71408e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21992e+04   -1.72847e+06    3.47679e+05   -1.38079e+06   -1.26147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.10799e+02    2.96093e+01    4.01451e-06

           Step           Time
       17800000    35600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83762e+03    1.82405e+04    1.24052e+04    1.14264e+03   -2.89648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50666e+03    1.04472e+05    2.80566e+05   -1.71787e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20568e+04   -1.72895e+06    3.49386e+05   -1.37957e+06   -1.26145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.11730e+02    1.11758e+02    4.21171e-06

           Step           Time
       17805000    35610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72569e+03    1.83051e+04    1.23753e+04    1.07201e+03   -2.75759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47467e+03    1.04179e+05    2.77997e+05   -1.71392e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23563e+04   -1.72736e+06    3.49065e+05   -1.37830e+06   -1.26139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10760e+02   -4.68045e+01    4.02535e-06

           Step           Time
       17810000    35620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79544e+03    1.82365e+04    1.25377e+04    1.13554e+03   -2.81389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53445e+03    1.04144e+05    2.79659e+05   -1.71608e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21710e+04   -1.72871e+06    3.50199e+05   -1.37852e+06   -1.26140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14290e+02   -2.11289e+02    7.17814e+01    4.08784e-06

           Step           Time
       17815000    35630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48688e+03    1.84684e+04    1.24055e+04    1.10623e+03   -2.80714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58205e+03    1.03981e+05    2.79014e+05   -1.71753e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21781e+04   -1.72845e+06    3.49844e+05   -1.37861e+06   -1.26139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13971e+02   -2.11646e+02    3.95618e+01    4.14013e-06

           Step           Time
       17820000    35640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54579e+03    1.81769e+04    1.22469e+04    1.16361e+03   -2.89739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49628e+03    1.04110e+05    2.81112e+05   -1.71431e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20339e+04   -1.73085e+06    3.47523e+05   -1.38332e+06   -1.26133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.10854e+02    2.79607e+01    4.12486e-06

           Step           Time
       17825000    35650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51540e+03    1.79522e+04    1.24878e+04    1.05932e+03   -2.81054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49584e+03    1.04044e+05    2.80685e+05   -1.71445e+04   -2.15335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22059e+04   -1.73286e+06    3.50986e+05   -1.38187e+06   -1.26132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14996e+02   -2.10890e+02    1.01218e+01    3.99339e-06

           Step           Time
       17830000    35660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35031e+03    1.82715e+04    1.24164e+04    1.10252e+03   -2.81727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48044e+03    1.04427e+05    2.78750e+05   -1.71937e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20617e+04   -1.73208e+06    3.46819e+05   -1.38526e+06   -1.26123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11257e+02   -2.12100e+02   -7.37570e+01    4.09477e-06

           Step           Time
       17835000    35670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53771e+03    1.81841e+04    1.23312e+04    1.16072e+03   -2.78324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49105e+03    1.04024e+05    2.80717e+05   -1.71844e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20240e+04   -1.73171e+06    3.49334e+05   -1.38238e+06   -1.26120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.11871e+02    7.22807e+01    4.03880e-06

           Step           Time
       17840000    35680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59038e+03    1.81188e+04    1.23932e+04    1.09653e+03   -2.76325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63299e+03    1.04042e+05    2.79822e+05   -1.71612e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20612e+04   -1.73106e+06    3.48217e+05   -1.38285e+06   -1.26117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11299e+02    4.37863e+01    3.97256e-06

           Step           Time
       17845000    35690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52761e+03    1.83110e+04    1.24044e+04    1.07656e+03   -2.82471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55180e+03    1.03957e+05    2.79639e+05   -1.71501e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21015e+04   -1.72919e+06    3.50652e+05   -1.37853e+06   -1.26115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14697e+02   -2.11027e+02    6.61085e+01    4.06999e-06

           Step           Time
       17850000    35700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77098e+03    1.87511e+04    1.25604e+04    1.13182e+03   -2.83355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40899e+03    1.03719e+05    2.77271e+05   -1.71071e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23957e+04   -1.72647e+06    3.49714e+05   -1.37675e+06   -1.26107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.09971e+02   -1.19591e+02    4.05853e-06

           Step           Time
       17855000    35710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43590e+03    1.83828e+04    1.23520e+04    1.05636e+03   -2.75168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61443e+03    1.03906e+05    2.77393e+05   -1.72051e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22091e+04   -1.73055e+06    3.49354e+05   -1.38120e+06   -1.26107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.12382e+02    8.61346e+00    4.06897e-06

           Step           Time
       17860000    35720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55022e+03    1.83712e+04    1.24824e+04    1.13810e+03   -2.75775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45121e+03    1.03526e+05    2.80795e+05   -1.71641e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19812e+04   -1.73262e+06    3.48016e+05   -1.38460e+06   -1.26103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.11371e+02    6.22537e+01    4.04892e-06

           Step           Time
       17865000    35730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40350e+03    1.82326e+04    1.26589e+04    1.19289e+03   -2.94731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61253e+03    1.04083e+05    2.78490e+05   -1.71674e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20775e+04   -1.72978e+06    3.49614e+05   -1.38017e+06   -1.26100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.11454e+02    4.05400e+01    4.19638e-06

           Step           Time
       17870000    35740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60942e+03    1.84120e+04    1.26245e+04    1.10373e+03   -2.87963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49816e+03    1.04172e+05    2.78357e+05   -1.71381e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23169e+04   -1.72904e+06    3.48247e+05   -1.38079e+06   -1.26097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.10731e+02   -4.48554e+01    4.00156e-06

           Step           Time
       17875000    35750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62934e+03    1.84385e+04    1.22763e+04    1.02913e+03   -2.92816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44561e+03    1.03714e+05    2.78416e+05   -1.71592e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19856e+04   -1.72889e+06    3.48612e+05   -1.38028e+06   -1.26092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.11252e+02    4.01351e+01    4.01287e-06

           Step           Time
       17880000    35760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42933e+03    1.84720e+04    1.23190e+04    1.01836e+03   -2.85050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58996e+03    1.04130e+05    2.80216e+05   -1.71581e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21225e+04   -1.72970e+06    3.49955e+05   -1.37974e+06   -1.26092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.11223e+02    1.02211e+02    4.15337e-06

           Step           Time
       17885000    35770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66465e+03    1.82113e+04    1.23840e+04    1.07209e+03   -2.77839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46737e+03    1.04055e+05    2.78323e+05   -1.71419e+04   -2.14704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22372e+04   -1.72854e+06    3.46977e+05   -1.38157e+06   -1.26086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11399e+02   -2.10827e+02   -8.11568e+01    3.98849e-06

           Step           Time
       17890000    35780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62510e+03    1.80804e+04    1.23272e+04    1.05899e+03   -2.81564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46801e+03    1.04063e+05    2.80433e+05   -1.72094e+04   -2.15371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22623e+04   -1.73342e+06    3.48254e+05   -1.38517e+06   -1.26082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.12486e+02    2.43362e+01    4.02808e-06

           Step           Time
       17895000    35790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67371e+03    1.84365e+04    1.23289e+04    1.09818e+03   -2.90985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38705e+03    1.04327e+05    2.79556e+05   -1.71339e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22249e+04   -1.72991e+06    3.48499e+05   -1.38142e+06   -1.26081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10629e+02   -5.62291e+01    4.10101e-06

           Step           Time
       17900000    35800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54590e+03    1.83352e+04    1.22553e+04    1.09374e+03   -2.85159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49679e+03    1.04600e+05    2.78410e+05   -1.72090e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22006e+04   -1.72769e+06    3.48842e+05   -1.37885e+06   -1.26076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.12476e+02    4.43056e+01    4.12290e-06

           Step           Time
       17905000    35810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61322e+03    1.83172e+04    1.24881e+04    1.14149e+03   -2.94638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48323e+03    1.03930e+05    2.77381e+05   -1.71659e+04   -2.14528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20099e+04   -1.72803e+06    3.50063e+05   -1.37797e+06   -1.26076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14168e+02   -2.11414e+02   -6.81697e+01    4.07815e-06

           Step           Time
       17910000    35820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21321e+03    1.86171e+04    1.25127e+04    1.02842e+03   -2.85867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59130e+03    1.04470e+05    2.79432e+05   -1.71557e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21264e+04   -1.73007e+06    3.49871e+05   -1.38020e+06   -1.26073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.11165e+02    8.22529e+01    4.14568e-06

           Step           Time
       17915000    35830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58586e+03    1.77383e+04    1.25112e+04    1.10213e+03   -2.76223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56495e+03    1.04655e+05    2.81929e+05   -1.71821e+04   -2.15239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19821e+04   -1.73027e+06    3.49931e+05   -1.38034e+06   -1.26070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14049e+02   -2.11814e+02    1.14620e+02    4.00921e-06

           Step           Time
       17920000    35840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23290e+03    1.78882e+04    1.24074e+04    1.09945e+03   -2.83259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50501e+03    1.04833e+05    2.78280e+05   -1.71936e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20630e+04   -1.73281e+06    3.46845e+05   -1.38597e+06   -1.26068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11280e+02   -2.12096e+02   -4.28257e+01    4.07460e-06

           Step           Time
       17925000    35850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64472e+03    1.80230e+04    1.23588e+04    1.10810e+03   -2.82677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47950e+03    1.04575e+05    2.78456e+05   -1.71164e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21902e+04   -1.73014e+06    3.47919e+05   -1.38222e+06   -1.26062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.10200e+02   -9.29482e+01    4.09977e-06

           Step           Time
       17930000    35860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34154e+03    1.80580e+04    1.25315e+04    1.05527e+03   -2.81079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51408e+03    1.04898e+05    2.77747e+05   -1.71649e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21681e+04   -1.72957e+06    3.46543e+05   -1.38303e+06   -1.26060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11009e+02   -2.11392e+02   -4.47409e+01    4.04814e-06

           Step           Time
       17935000    35870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56323e+03    1.82512e+04    1.23769e+04    1.08172e+03   -2.90742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44769e+03    1.04458e+05    2.80645e+05   -1.71948e+04   -2.15296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19594e+04   -1.73228e+06    3.47529e+05   -1.38475e+06   -1.26056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.12128e+02    6.58632e+01    3.95906e-06

           Step           Time
       17940000    35880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52142e+03    1.84578e+04    1.25926e+04    1.12764e+03   -2.84394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45505e+03    1.04542e+05    2.77885e+05   -1.71608e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20181e+04   -1.72905e+06    3.49778e+05   -1.37927e+06   -1.26054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13912e+02   -2.11291e+02   -6.12830e+01    4.08385e-06

           Step           Time
       17945000    35890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51518e+03    1.81977e+04    1.23445e+04    1.04145e+03   -2.80259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44509e+03    1.04171e+05    2.79990e+05   -1.71786e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20025e+04   -1.73008e+06    3.49936e+05   -1.38014e+06   -1.26050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14054e+02   -2.11727e+02    6.39817e+01    3.93648e-06

           Step           Time
       17950000    35900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73134e+03    1.81900e+04    1.25686e+04    1.04377e+03   -2.85750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44391e+03    1.04354e+05    2.79002e+05   -1.71519e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.73035e+06    3.48316e+05   -1.38204e+06   -1.26036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11072e+02   -9.06946e+01    4.03805e-06

           Step           Time
       17955000    35910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54921e+03    1.80283e+04    1.25603e+04    1.07746e+03   -2.90382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51271e+03    1.04322e+05    2.83673e+05   -1.71750e+04   -2.15479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19595e+04   -1.73118e+06    3.49407e+05   -1.38178e+06   -1.26039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.11641e+02    2.11308e+02    3.97284e-06

           Step           Time
       17960000    35920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63204e+03    1.82627e+04    1.25057e+04    1.17431e+03   -2.97048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50329e+03    1.03783e+05    2.81675e+05   -1.71358e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.72970e+06    3.49525e+05   -1.38017e+06   -1.26036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.10676e+02    6.77504e+01    4.20489e-06

           Step           Time
       17965000    35930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46681e+03    1.82418e+04    1.22094e+04    1.06792e+03   -2.85623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58062e+03    1.03957e+05    2.78850e+05   -1.71087e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21727e+04   -1.73079e+06    3.47110e+05   -1.38368e+06   -1.26033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11518e+02   -2.10011e+02   -1.92277e+01    3.86039e-06

           Step           Time
       17970000    35940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30590e+03    1.84111e+04    1.24904e+04    1.11930e+03   -2.92168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44915e+03    1.04076e+05    2.79379e+05   -1.71618e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21048e+04   -1.73109e+06    3.49851e+05   -1.38124e+06   -1.26029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.11316e+02   -7.59605e+01    4.13394e-06

           Step           Time
       17975000    35950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47947e+03    1.80932e+04    1.24709e+04    1.16541e+03   -2.89116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42611e+03    1.03905e+05    2.78100e+05   -1.71562e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20180e+04   -1.73107e+06    3.48667e+05   -1.38240e+06   -1.26030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11176e+02   -6.73641e+01    4.00782e-06

           Step           Time
       17980000    35960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69984e+03    1.81104e+04    1.24475e+04    1.03481e+03   -2.85096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38139e+03    1.04859e+05    2.80662e+05   -1.71922e+04   -2.15277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21585e+04   -1.73146e+06    3.50166e+05   -1.38129e+06   -1.26024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.12063e+02    3.75120e+01    4.05463e-06

           Step           Time
       17985000    35970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76873e+03    1.83237e+04    1.21989e+04    1.04987e+03   -2.84778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58006e+03    1.04569e+05    2.79461e+05   -1.71754e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20302e+04   -1.73132e+06    3.51066e+05   -1.38025e+06   -1.26019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15068e+02   -2.11649e+02   -1.88159e+01    3.90174e-06

           Step           Time
       17990000    35980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62460e+03    1.81895e+04    1.24556e+04    1.12733e+03   -2.96117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49075e+03    1.04268e+05    2.77623e+05   -1.71360e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22150e+04   -1.72937e+06    3.47830e+05   -1.38154e+06   -1.26017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.10682e+02   -1.07821e+02    3.94944e-06

           Step           Time
       17995000    35990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57464e+03    1.82676e+04    1.23489e+04    1.00505e+03   -2.91827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59139e+03    1.04371e+05    2.81272e+05   -1.72002e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22054e+04   -1.73019e+06    3.47812e+05   -1.38237e+06   -1.26009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.12261e+02    1.41626e+02    4.13776e-06

           Step           Time
       18000000    36000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44102e+03    1.83952e+04    1.24507e+04    1.12874e+03   -2.84270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40094e+03    1.04213e+05    2.79079e+05   -1.71776e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19135e+04   -1.73073e+06    3.50118e+05   -1.38062e+06   -1.26016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14217e+02   -2.11704e+02   -3.37773e+01    4.19388e-06

           Step           Time
       18005000    36010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33340e+03    1.81669e+04    1.24033e+04    1.11629e+03   -2.92619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58007e+03    1.04809e+05    2.82558e+05   -1.71531e+04   -2.15316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19603e+04   -1.73031e+06    3.48771e+05   -1.38154e+06   -1.26008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11100e+02    1.17847e+02    3.91186e-06

           Step           Time
       18010000    36020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57065e+03    1.83614e+04    1.22948e+04    1.07324e+03   -2.75818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49381e+03    1.04376e+05    2.79498e+05   -1.71833e+04   -2.15354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20503e+04   -1.73376e+06    3.49414e+05   -1.38435e+06   -1.26004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.11843e+02    9.83425e+00    4.04586e-06

           Step           Time
       18015000    36030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45762e+03    1.82090e+04    1.26254e+04    1.12726e+03   -2.92531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64141e+03    1.04121e+05    2.81183e+05   -1.71819e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.73053e+06    3.49749e+05   -1.38078e+06   -1.26003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11809e+02    1.57561e+02    3.95002e-06

           Step           Time
       18020000    36040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50752e+03    1.80907e+04    1.25700e+04    1.13138e+03   -2.93930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51149e+03    1.04447e+05    2.79691e+05   -1.71881e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20335e+04   -1.73033e+06    3.49393e+05   -1.38094e+06   -1.26003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.11962e+02   -9.57097e+00    3.97427e-06

           Step           Time
       18025000    36050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53135e+03    1.84167e+04    1.23399e+04    1.08947e+03   -2.72960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54673e+03    1.04493e+05    2.77589e+05   -1.71400e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21179e+04   -1.72874e+06    3.47481e+05   -1.38126e+06   -1.25996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11851e+02   -2.10779e+02   -3.39759e+01    4.14280e-06

           Step           Time
       18030000    36060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55912e+03    1.79502e+04    1.23877e+04    1.15385e+03   -2.80415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49688e+03    1.04519e+05    2.77382e+05   -1.71348e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20728e+04   -1.73072e+06    3.47705e+05   -1.38302e+06   -1.25995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.10652e+02   -9.57154e+01    4.13513e-06

           Step           Time
       18035000    36070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37049e+03    1.80735e+04    1.23743e+04    1.05617e+03   -2.87407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60579e+03    1.04554e+05    2.80050e+05   -1.71672e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23491e+04   -1.73120e+06    3.48411e+05   -1.38279e+06   -1.25990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11446e+02    6.90454e+01    4.03281e-06

           Step           Time
       18040000    36080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31480e+03    1.80842e+04    1.23975e+04    1.07159e+03   -2.76829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59382e+03    1.03935e+05    2.79122e+05   -1.72141e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20682e+04   -1.73147e+06    3.48417e+05   -1.38305e+06   -1.25989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.12603e+02    6.80444e+01    3.89708e-06

           Step           Time
       18045000    36090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37959e+03    1.84787e+04    1.22845e+04    1.10643e+03   -2.78488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48930e+03    1.04227e+05    2.76331e+05   -1.71148e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22370e+04   -1.72838e+06    3.48775e+05   -1.37960e+06   -1.25987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.10159e+02   -9.52748e+01    4.16763e-06

           Step           Time
       18050000    36100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44789e+03    1.80984e+04    1.23400e+04    1.04363e+03   -2.82767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43290e+03    1.03903e+05    2.80351e+05   -1.71526e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20564e+04   -1.73136e+06    3.47744e+05   -1.38362e+06   -1.25983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12087e+02   -2.11088e+02   -5.56651e+01    4.04099e-06

           Step           Time
       18055000    36110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38370e+03    1.83486e+04    1.23949e+04    1.12462e+03   -2.91009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58686e+03    1.04606e+05    2.79288e+05   -1.71922e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22592e+04   -1.72897e+06    3.49176e+05   -1.37980e+06   -1.25978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.12063e+02    7.82688e+01    3.97355e-06

           Step           Time
       18060000    36120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57187e+03    1.84072e+04    1.23682e+04    1.02127e+03   -2.92345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43087e+03    1.04346e+05    2.77461e+05   -1.71578e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20417e+04   -1.72844e+06    3.48711e+05   -1.37973e+06   -1.25976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11217e+02   -7.24113e+01    3.92505e-06

           Step           Time
       18065000    36130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51507e+03    1.83053e+04    1.23698e+04    1.06597e+03   -2.85870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52462e+03    1.04792e+05    2.80408e+05   -1.71820e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20064e+04   -1.72877e+06    3.49863e+05   -1.37891e+06   -1.25970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13988e+02   -2.11811e+02    4.76489e+01    3.95173e-06

           Step           Time
       18070000    36140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64467e+03    1.86612e+04    1.24631e+04    1.11687e+03   -3.04625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46486e+03    1.04150e+05    2.76775e+05   -1.71459e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20728e+04   -1.72889e+06    3.49667e+05   -1.37922e+06   -1.25970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.10924e+02   -8.85040e+01    4.07876e-06

           Step           Time
       18075000    36150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57634e+03    1.79657e+04    1.23838e+04    1.09066e+03   -2.79677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49542e+03    1.04476e+05    2.79840e+05   -1.71509e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18170e+04   -1.73213e+06    3.47020e+05   -1.38511e+06   -1.25964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11437e+02   -2.11046e+02   -4.60619e+01    3.97734e-06

           Step           Time
       18080000    36160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15043e+03    1.83678e+04    1.23976e+04    1.09070e+03   -2.90820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52102e+03    1.04279e+05    2.77405e+05   -1.71777e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21550e+04   -1.73123e+06    3.49048e+05   -1.38218e+06   -1.25966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.11705e+02   -1.89988e+01    3.86843e-06

           Step           Time
       18085000    36170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44655e+03    1.83436e+04    1.26505e+04    1.04754e+03   -2.89727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69775e+03    1.04224e+05    2.80607e+05   -1.71740e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20514e+04   -1.72979e+06    3.49817e+05   -1.37998e+06   -1.25962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13947e+02   -2.11615e+02    1.10734e+02    4.20268e-06

           Step           Time
       18090000    36180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64149e+03    1.80372e+04    1.25511e+04    1.05587e+03   -2.91181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51792e+03    1.04299e+05    2.79554e+05   -1.71521e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20735e+04   -1.73173e+06    3.48290e+05   -1.38344e+06   -1.25959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11075e+02   -3.60697e+01    3.99013e-06

           Step           Time
       18095000    36190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42359e+03    1.83933e+04    1.23915e+04    1.04256e+03   -2.86796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59204e+03    1.04688e+05    2.77989e+05   -1.71671e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20309e+04   -1.73004e+06    3.47454e+05   -1.38258e+06   -1.25953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11827e+02   -2.11445e+02   -3.31084e+01    4.00391e-06

           Step           Time
       18100000    36200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66230e+03    1.78216e+04    1.24355e+04    1.13846e+03   -2.93645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57875e+03    1.04526e+05    2.78115e+05   -1.71680e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20605e+04   -1.73110e+06    3.49525e+05   -1.38157e+06   -1.25956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11468e+02   -4.45619e+01    3.93712e-06

           Step           Time
       18105000    36210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82091e+03    1.76972e+04    1.25507e+04    1.05577e+03   -2.84588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47572e+03    1.04701e+05    2.79157e+05   -1.71699e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20039e+04   -1.73092e+06    3.49797e+05   -1.38112e+06   -1.25952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13929e+02   -2.11514e+02   -1.02696e+02    4.31207e-06

           Step           Time
       18110000    36220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98540e+03    1.83141e+04    1.24613e+04    1.09233e+03   -2.80076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37506e+03    1.04126e+05    2.77367e+05   -1.71388e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20586e+04   -1.72813e+06    3.49730e+05   -1.37840e+06   -1.25945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.10750e+02   -1.00105e+02    4.16581e-06

           Step           Time
       18115000    36230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78948e+03    1.82904e+04    1.25286e+04    1.15206e+03   -2.91498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46266e+03    1.03966e+05    2.79174e+05   -1.71120e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20280e+04   -1.72687e+06    3.48475e+05   -1.37839e+06   -1.25941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.10091e+02   -7.64397e+01    4.02502e-06

           Step           Time
       18120000    36240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67045e+03    1.83715e+04    1.24346e+04    1.11807e+03   -2.95493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31850e+03    1.04757e+05    2.79488e+05   -1.71844e+04   -2.15134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20122e+04   -1.73130e+06    3.46334e+05   -1.38497e+06   -1.25931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10821e+02   -2.11872e+02   -7.01396e+01    4.01363e-06

           Step           Time
       18125000    36250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61961e+03    1.81206e+04    1.25186e+04    1.09448e+03   -2.98336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57453e+03    1.04277e+05    2.77435e+05   -1.71301e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20266e+04   -1.73045e+06    3.49131e+05   -1.38132e+06   -1.25934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.10536e+02   -5.93956e+01    4.12987e-06

           Step           Time
       18130000    36260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70536e+03    1.81604e+04    1.24590e+04    1.17905e+03   -2.79922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53499e+03    1.04097e+05    2.80586e+05   -1.72252e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19836e+04   -1.72927e+06    3.48238e+05   -1.38103e+06   -1.25927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.12877e+02    1.31863e+02    4.09914e-06

           Step           Time
       18135000    36270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38659e+03    1.83406e+04    1.25081e+04    1.10531e+03   -2.82799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45644e+03    1.04452e+05    2.80010e+05   -1.72013e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20883e+04   -1.73133e+06    3.49874e+05   -1.38146e+06   -1.25929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13999e+02   -2.12288e+02    5.71405e+01    4.12332e-06

           Step           Time
       18140000    36280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51110e+03    1.82645e+04    1.24207e+04    1.07424e+03   -2.82966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50354e+03    1.04452e+05    2.78928e+05   -1.71510e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23420e+04   -1.73003e+06    3.47960e+05   -1.38207e+06   -1.25925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.11048e+02   -6.61924e+01    4.05256e-06

           Step           Time
       18145000    36290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62660e+03    1.83715e+04    1.25178e+04    1.10293e+03   -2.84492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48930e+03    1.04341e+05    2.78512e+05   -1.71976e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21163e+04   -1.72899e+06    3.49817e+05   -1.37917e+06   -1.25923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13947e+02   -2.12197e+02    4.66995e+01    3.93739e-06

           Step           Time
       18150000    36300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61771e+03    1.81020e+04    1.23536e+04    1.12644e+03   -2.84171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47967e+03    1.04760e+05    2.77630e+05   -1.71408e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20623e+04   -1.72942e+06    3.48461e+05   -1.38096e+06   -1.25920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10798e+02   -7.21061e+01    3.90768e-06

           Step           Time
       18155000    36310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46447e+03    1.82901e+04    1.24280e+04    1.06417e+03   -2.90546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52666e+03    1.04293e+05    2.80577e+05   -1.71668e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21031e+04   -1.73088e+06    3.49344e+05   -1.38154e+06   -1.25918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.11439e+02    8.01412e+01    4.14587e-06

           Step           Time
       18160000    36320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70438e+03    1.85504e+04    1.26411e+04    1.14664e+03   -2.81541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44537e+03    1.04196e+05    2.77314e+05   -1.71135e+04   -2.14430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20773e+04   -1.72615e+06    3.50234e+05   -1.37592e+06   -1.25917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14321e+02   -2.10128e+02   -1.18387e+02    4.22653e-06

           Step           Time
       18165000    36330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43377e+03    1.79656e+04    1.23714e+04    1.02008e+03   -2.78043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60478e+03    1.04149e+05    2.79004e+05   -1.71424e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19667e+04   -1.73160e+06    3.48514e+05   -1.38308e+06   -1.25914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10839e+02   -2.82387e+01    4.08014e-06

           Step           Time
       18170000    36340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49122e+03    1.86488e+04    1.23652e+04    1.05113e+03   -3.04355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47420e+03    1.04640e+05    2.78449e+05   -1.71623e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22489e+04   -1.72899e+06    3.50364e+05   -1.37862e+06   -1.25912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14438e+02   -2.11327e+02   -4.91845e+01    4.13524e-06

           Step           Time
       18175000    36350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62553e+03    1.81331e+04    1.24600e+04    1.15117e+03   -2.83287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54068e+03    1.04339e+05    2.78039e+05   -1.71858e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20748e+04   -1.72889e+06    3.49457e+05   -1.37944e+06   -1.25912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.11906e+02    1.25678e+01    4.07813e-06

           Step           Time
       18180000    36360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24236e+03    1.86109e+04    1.24194e+04    1.12424e+03   -2.82323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61489e+03    1.04767e+05    2.77939e+05   -1.71352e+04   -2.14547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20347e+04   -1.72668e+06    3.46923e+05   -1.37975e+06   -1.25904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11350e+02   -2.10661e+02    5.88114e+00    4.36316e-06

           Step           Time
       18185000    36370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70299e+03    1.83019e+04    1.24264e+04    1.14868e+03   -2.93900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53616e+03    1.04537e+05    2.78355e+05   -1.71367e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20833e+04   -1.72880e+06    3.49772e+05   -1.37902e+06   -1.25903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.10698e+02   -2.73935e+01    4.11605e-06

           Step           Time
       18190000    36380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51094e+03    1.81793e+04    1.25241e+04    1.09479e+03   -2.84427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44120e+03    1.04439e+05    2.78893e+05   -1.71620e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19711e+04   -1.72922e+06    3.48456e+05   -1.38076e+06   -1.25900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11321e+02   -1.15831e+01    4.30285e-06

           Step           Time
       18195000    36390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62048e+03    1.83030e+04    1.23989e+04    1.12772e+03   -2.84100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56676e+03    1.04532e+05    2.79268e+05   -1.71695e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22852e+04   -1.72748e+06    3.48070e+05   -1.37941e+06   -1.25896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11503e+02    4.71623e+01    4.15989e-06

           Step           Time
       18200000    36400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62179e+03    1.82190e+04    1.23479e+04    1.06082e+03   -2.95667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61012e+03    1.04585e+05    2.76193e+05   -1.71635e+04   -2.14482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22911e+04   -1.72801e+06    3.49824e+05   -1.37819e+06   -1.25897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.11356e+02   -2.87687e+01    4.03195e-06

           Step           Time
       18205000    36410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35229e+03    1.85038e+04    1.21621e+04    1.01904e+03   -2.71518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60330e+03    1.04570e+05    2.79755e+05   -1.71645e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20930e+04   -1.72900e+06    3.50208e+05   -1.37879e+06   -1.25893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14298e+02   -2.11380e+02    1.10618e+02    3.98582e-06

           Step           Time
       18210000    36420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48384e+03    1.85740e+04    1.23366e+04    1.11278e+03   -2.88139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45780e+03    1.03811e+05    2.78773e+05   -1.71484e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20694e+04   -1.73085e+06    3.47510e+05   -1.38334e+06   -1.25888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11877e+02   -2.10984e+02   -1.08258e+01    4.13400e-06

           Step           Time
       18215000    36430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33532e+03    1.80628e+04    1.24581e+04    1.15326e+03   -2.85556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59641e+03    1.03606e+05    2.79017e+05   -1.71291e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22088e+04   -1.72841e+06    3.47507e+05   -1.38090e+06   -1.25890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11874e+02   -2.10511e+02   -4.72243e+01    4.08847e-06

           Step           Time
       18220000    36440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37574e+03    1.85409e+04    1.23632e+04    1.07694e+03   -2.81074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50178e+03    1.04245e+05    2.78921e+05   -1.71561e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20804e+04   -1.73034e+06    3.49364e+05   -1.38097e+06   -1.25879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.11174e+02   -4.23130e+01    4.22858e-06

           Step           Time
       18225000    36450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62852e+03    1.85552e+04    1.23965e+04    1.12343e+03   -2.95063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61682e+03    1.04186e+05    2.78693e+05   -1.71945e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23348e+04   -1.72927e+06    3.50135e+05   -1.37913e+06   -1.25876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14233e+02   -2.12120e+02    5.52221e+01    4.29425e-06

           Step           Time
       18230000    36460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62162e+03    1.84507e+04    1.25060e+04    1.02189e+03   -2.96943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53183e+03    1.04201e+05    2.77727e+05   -1.71916e+04   -2.14577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21499e+04   -1.72772e+06    3.49169e+05   -1.37855e+06   -1.25871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.12049e+02   -1.54349e+01    4.03697e-06

           Step           Time
       18235000    36470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41180e+03    1.83081e+04    1.22757e+04    1.16305e+03   -2.78850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61838e+03    1.04077e+05    2.79467e+05   -1.71975e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20234e+04   -1.72962e+06    3.48409e+05   -1.38121e+06   -1.25871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.12195e+02    1.00077e+02    4.15669e-06

           Step           Time
       18240000    36480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65007e+03    1.82961e+04    1.23686e+04    1.09902e+03   -2.88969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43826e+03    1.04278e+05    2.80649e+05   -1.72049e+04   -2.15302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20891e+04   -1.73225e+06    3.48100e+05   -1.38415e+06   -1.25866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.12377e+02    5.25288e+01    4.06642e-06

           Step           Time
       18245000    36490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33169e+03    1.82606e+04    1.24863e+04    1.06581e+03   -2.83275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64320e+03    1.04313e+05    2.77518e+05   -1.71516e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20671e+04   -1.72925e+06    3.49361e+05   -1.37989e+06   -1.25862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11065e+02    3.26414e+01    4.06955e-06

           Step           Time
       18250000    36500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45785e+03    1.84459e+04    1.24182e+04    1.08465e+03   -2.89565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56546e+03    1.03874e+05    2.79510e+05   -1.71503e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.72956e+06    3.48463e+05   -1.38109e+06   -1.25859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11032e+02   -5.08037e+00    4.22632e-06

           Step           Time
       18255000    36510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31530e+03    1.85933e+04    1.23759e+04    1.07992e+03   -2.86997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61534e+03    1.04061e+05    2.81177e+05   -1.72124e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21470e+04   -1.73095e+06    3.47122e+05   -1.38383e+06   -1.25853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.12562e+02    1.82105e+02    3.96109e-06

           Step           Time
       18260000    36520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53349e+03    1.82186e+04    1.24717e+04    1.08988e+03   -2.83843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53595e+03    1.03955e+05    2.79446e+05   -1.72002e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22222e+04   -1.73130e+06    3.46924e+05   -1.38437e+06   -1.25850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11351e+02   -2.12260e+02    4.38339e+01    4.03875e-06

           Step           Time
       18265000    36530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54087e+03    1.85366e+04    1.22963e+04    1.07969e+03   -2.83725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57812e+03    1.03732e+05    2.81331e+05   -1.72011e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.72983e+06    3.49302e+05   -1.38052e+06   -1.25849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.12283e+02    1.87119e+02    4.25999e-06

           Step           Time
       18270000    36540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39098e+03    1.80683e+04    1.24991e+04    1.04296e+03   -2.83474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50637e+03    1.04510e+05    2.77069e+05   -1.71692e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21650e+04   -1.73067e+06    3.49245e+05   -1.38142e+06   -1.25847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.11497e+02   -4.17811e+01    4.05823e-06

           Step           Time
       18275000    36550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51568e+03    1.83600e+04    1.23964e+04    1.02519e+03   -2.89711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48169e+03    1.04318e+05    2.76937e+05   -1.71436e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21027e+04   -1.72928e+06    3.49928e+05   -1.37935e+06   -1.25843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14047e+02   -2.10868e+02   -8.58276e+01    4.25564e-06

           Step           Time
       18280000    36560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57071e+03    1.81814e+04    1.24450e+04    1.06654e+03   -2.82235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40710e+03    1.03927e+05    2.79848e+05   -1.71726e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20044e+04   -1.73135e+06    3.48257e+05   -1.38310e+06   -1.25839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.11581e+02   -5.19294e+01    4.08002e-06

           Step           Time
       18285000    36570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45631e+03    1.80458e+04    1.23848e+04    1.03249e+03   -2.79392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54311e+03    1.04245e+05    2.78473e+05   -1.71588e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.73072e+06    3.48514e+05   -1.38221e+06   -1.25842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11241e+02    8.56410e+00    4.15609e-06

           Step           Time
       18290000    36580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69550e+03    1.81676e+04    1.23252e+04    1.17631e+03   -2.85594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44154e+03    1.04426e+05    2.79457e+05   -1.71783e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20111e+04   -1.73148e+06    3.46714e+05   -1.38476e+06   -1.25834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.11721e+02   -4.05918e+00    4.12540e-06

           Step           Time
       18295000    36590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48730e+03    1.82480e+04    1.24017e+04    1.13151e+03   -2.77850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38691e+03    1.03931e+05    2.77163e+05   -1.71314e+04   -2.14710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21425e+04   -1.73012e+06    3.49356e+05   -1.38076e+06   -1.25839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.10568e+02   -1.24886e+02    4.06590e-06

           Step           Time
       18300000    36600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47762e+03    1.86076e+04    1.23463e+04    1.09679e+03   -2.89871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42614e+03    1.03668e+05    2.78204e+05   -1.71713e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20228e+04   -1.72910e+06    3.50204e+05   -1.37890e+06   -1.25835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14294e+02   -2.11548e+02   -1.72372e+01    4.03859e-06

Writing checkpoint, step 18302000 at Wed Dec 13 22:14:24 2023


           Step           Time
       18305000    36610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68672e+03    1.86002e+04    1.24771e+04    1.10487e+03   -2.83022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52777e+03    1.03748e+05    2.79535e+05   -1.71521e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21899e+04   -1.72889e+06    3.47856e+05   -1.38103e+06   -1.25829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12187e+02   -2.11075e+02    1.75044e+01    4.21528e-06

           Step           Time
       18310000    36620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73167e+03    1.85869e+04    1.24047e+04    1.09481e+03   -2.85894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61251e+03    1.03811e+05    2.79354e+05   -1.71414e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21595e+04   -1.72708e+06    3.49421e+05   -1.37766e+06   -1.25822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.10814e+02    4.08368e+01    4.04797e-06

           Step           Time
       18315000    36630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42006e+03    1.84235e+04    1.24096e+04    1.14139e+03   -2.97740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45202e+03    1.03999e+05    2.77403e+05   -1.71829e+04   -2.14618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22784e+04   -1.72881e+06    3.47132e+05   -1.38168e+06   -1.25825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11538e+02   -2.11833e+02   -7.10918e+01    4.16433e-06

           Step           Time
       18320000    36640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82000e+03    1.83056e+04    1.24084e+04    1.14360e+03   -2.90841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42654e+03    1.03958e+05    2.75299e+05   -1.70925e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22980e+04   -1.72944e+06    3.47813e+05   -1.38163e+06   -1.25817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.09613e+02   -1.99980e+02    4.18942e-06

           Step           Time
       18325000    36650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62674e+03    1.85404e+04    1.26373e+04    1.05580e+03   -2.96414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39416e+03    1.03915e+05    2.77011e+05   -1.71870e+04   -2.14685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22955e+04   -1.72952e+06    3.48498e+05   -1.38103e+06   -1.25816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11934e+02   -9.31034e+01    4.17717e-06

           Step           Time
       18330000    36660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77923e+03    1.86204e+04    1.24166e+04    1.11575e+03   -2.86329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44725e+03    1.03703e+05    2.79171e+05   -1.71373e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23903e+04   -1.72685e+06    3.49333e+05   -1.37752e+06   -1.25809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10712e+02   -2.90763e+01    4.14273e-06

           Step           Time
       18335000    36670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55412e+03    1.82997e+04    1.24675e+04    1.10066e+03   -2.94518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58505e+03    1.03564e+05    2.78613e+05   -1.71575e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22656e+04   -1.72905e+06    3.49620e+05   -1.37943e+06   -1.25812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13770e+02   -2.11208e+02    5.91074e+00    4.07559e-06

           Step           Time
       18340000    36680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38392e+03    1.82928e+04    1.25865e+04    1.11359e+03   -2.83784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48596e+03    1.03928e+05    2.79035e+05   -1.71728e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22099e+04   -1.72951e+06    3.48937e+05   -1.38058e+06   -1.25808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11586e+02   -1.10795e+01    4.02727e-06

           Step           Time
       18345000    36690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38101e+03    1.80860e+04    1.24999e+04    1.02519e+03   -2.84790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59683e+03    1.04029e+05    2.77799e+05   -1.71672e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18721e+04   -1.72903e+06    3.48249e+05   -1.38078e+06   -1.25806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.11448e+02   -2.09888e+01    4.19326e-06

           Step           Time
       18350000    36700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64304e+03    1.82704e+04    1.24829e+04    1.12843e+03   -2.90803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51323e+03    1.03532e+05    2.77563e+05   -1.71297e+04   -2.14626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.72903e+06    3.47175e+05   -1.38186e+06   -1.25804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11576e+02   -2.10526e+02   -7.13487e+01    4.12781e-06

           Step           Time
       18355000    36710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48294e+03    1.85327e+04    1.25374e+04    1.06108e+03   -2.82381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41617e+03    1.04318e+05    2.78918e+05   -1.71399e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21090e+04   -1.73004e+06    3.47267e+05   -1.38278e+06   -1.25795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11659e+02   -2.10776e+02   -6.09913e+01    4.11531e-06

           Step           Time
       18360000    36720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31796e+03    1.84825e+04    1.23754e+04    1.07742e+03   -2.84041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63078e+03    1.04272e+05    2.77899e+05   -1.71956e+04   -2.14592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22322e+04   -1.72767e+06    3.48869e+05   -1.37880e+06   -1.25793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.12147e+02    1.12203e+02    4.06421e-06

           Step           Time
       18365000    36730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49742e+03    1.77650e+04    1.24076e+04    1.07285e+03   -2.90513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47736e+03    1.04078e+05    2.78796e+05   -1.71636e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20326e+04   -1.73207e+06    3.46906e+05   -1.38516e+06   -1.25794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11334e+02   -2.11359e+02   -1.19173e+02    4.06465e-06

           Step           Time
       18370000    36740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61244e+03    1.84568e+04    1.24183e+04    1.11042e+03   -2.89051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48186e+03    1.04291e+05    2.76106e+05   -1.71535e+04   -2.14704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19707e+04   -1.73063e+06    3.49975e+05   -1.38066e+06   -1.25787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11111e+02   -1.61735e+02    4.09832e-06

           Step           Time
       18375000    36750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61549e+03    1.83182e+04    1.23337e+04    1.13787e+03   -2.95390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40594e+03    1.04302e+05    2.79447e+05   -1.71478e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21946e+04   -1.72880e+06    3.47626e+05   -1.38118e+06   -1.25787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11981e+02   -2.10969e+02   -6.78278e+00    4.17244e-06

           Step           Time
       18380000    36760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64204e+03    1.83105e+04    1.24673e+04    1.09393e+03   -2.73980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44171e+03    1.03886e+05    2.82233e+05   -1.71508e+04   -2.15321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21554e+04   -1.73087e+06    3.49513e+05   -1.38136e+06   -1.25783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.11044e+02    1.81145e+01    4.12844e-06

           Step           Time
       18385000    36770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56682e+03    1.82897e+04    1.23432e+04    1.08894e+03   -2.92157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48314e+03    1.03851e+05    2.78722e+05   -1.72116e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20192e+04   -1.73078e+06    3.48265e+05   -1.38251e+06   -1.25777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.12541e+02    2.77884e+01    4.07834e-06

           Step           Time
       18390000    36780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55369e+03    1.78367e+04    1.23182e+04    1.11476e+03   -2.96291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46185e+03    1.04395e+05    2.78541e+05   -1.71487e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21454e+04   -1.73323e+06    3.46903e+05   -1.38633e+06   -1.25774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11332e+02   -2.10993e+02   -9.07185e+01    4.07129e-06

           Step           Time
       18395000    36790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41654e+03    1.85014e+04    1.24532e+04    1.11471e+03   -2.89481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39437e+03    1.04254e+05    2.75335e+05   -1.71442e+04   -2.14398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21102e+04   -1.72844e+06    3.49981e+05   -1.37846e+06   -1.25775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14095e+02   -2.10882e+02   -1.41255e+02    4.23792e-06

           Step           Time
       18400000    36800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53643e+03    1.84810e+04    1.25146e+04    1.06034e+03   -2.90734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53979e+03    1.04108e+05    2.77644e+05   -1.71289e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22333e+04   -1.72831e+06    3.48786e+05   -1.37952e+06   -1.25769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10506e+02   -1.01982e+02    4.18583e-06

           Step           Time
       18405000    36810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56504e+03    1.88303e+04    1.23431e+04    1.10174e+03   -2.85395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37454e+03    1.03960e+05    2.78306e+05   -1.71467e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20695e+04   -1.72898e+06    3.48477e+05   -1.38051e+06   -1.25761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10945e+02   -3.21320e+01    4.02640e-06

           Step           Time
       18410000    36820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64027e+03    1.83820e+04    1.22839e+04    1.15520e+03   -2.78669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40396e+03    1.04185e+05    2.80538e+05   -1.71961e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21191e+04   -1.73101e+06    3.49732e+05   -1.38128e+06   -1.25759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.12160e+02    2.25121e+01    4.19002e-06

           Step           Time
       18415000    36830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61911e+03    1.82136e+04    1.23475e+04    1.07746e+03   -2.87373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57564e+03    1.03575e+05    2.78292e+05   -1.71538e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20169e+04   -1.72822e+06    3.49988e+05   -1.37823e+06   -1.25764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.11117e+02   -2.25543e+01    4.24851e-06

           Step           Time
       18420000    36840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67309e+03    1.84028e+04    1.22795e+04    1.08804e+03   -2.92734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53630e+03    1.03526e+05    2.78943e+05   -1.71530e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21446e+04   -1.72831e+06    3.49610e+05   -1.37870e+06   -1.25758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13762e+02   -2.11098e+02    1.08353e+01    4.07926e-06

           Step           Time
       18425000    36850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50016e+03    1.83194e+04    1.24696e+04    1.02997e+03   -2.88094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46362e+03    1.03563e+05    2.77504e+05   -1.72016e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21244e+04   -1.72919e+06    3.46823e+05   -1.38237e+06   -1.25755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.12294e+02   -1.86440e+01    4.17696e-06

           Step           Time
       18430000    36860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19018e+03    1.84382e+04    1.25001e+04    1.02656e+03   -2.85672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59120e+03    1.04276e+05    2.78355e+05   -1.71387e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23019e+04   -1.72880e+06    3.48606e+05   -1.38020e+06   -1.25755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.10748e+02    5.95509e+01    3.99882e-06

           Step           Time
       18435000    36870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45229e+03    1.83274e+04    1.26351e+04    1.05717e+03   -2.83522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58473e+03    1.03720e+05    2.78275e+05   -1.71248e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22153e+04   -1.72846e+06    3.47386e+05   -1.38107e+06   -1.25749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11765e+02   -2.10405e+02   -3.21177e+01    4.18122e-06

           Step           Time
       18440000    36880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33578e+03    1.84262e+04    1.25223e+04    1.05719e+03   -2.92605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55063e+03    1.04034e+05    2.77534e+05   -1.71792e+04   -2.14685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72942e+06    3.48111e+05   -1.38131e+06   -1.25748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.11743e+02    8.06665e+00    4.22492e-06

           Step           Time
       18445000    36890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22250e+03    1.83656e+04    1.23733e+04    1.06084e+03   -2.88923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58206e+03    1.04002e+05    2.80628e+05   -1.71926e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20320e+04   -1.73032e+06    3.47767e+05   -1.38255e+06   -1.25743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.12072e+02    1.28290e+02    4.02318e-06

           Step           Time
       18450000    36900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37210e+03    1.82304e+04    1.24458e+04    1.13529e+03   -2.87633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59223e+03    1.04804e+05    2.78995e+05   -1.71366e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20189e+04   -1.73024e+06    3.48227e+05   -1.38202e+06   -1.25738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10695e+02   -6.24826e+01    4.07645e-06

           Step           Time
       18455000    36910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56675e+03    1.82992e+04    1.22798e+04    1.04184e+03   -2.80738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47302e+03    1.03929e+05    2.78023e+05   -1.71433e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22883e+04   -1.72895e+06    3.48064e+05   -1.38088e+06   -1.25739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10860e+02   -3.93198e+01    4.09641e-06

           Step           Time
       18460000    36920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38853e+03    1.84167e+04    1.23656e+04    1.09515e+03   -2.88641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53410e+03    1.04100e+05    2.82146e+05   -1.71930e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22088e+04   -1.73018e+06    3.49842e+05   -1.38034e+06   -1.25734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13970e+02   -2.12083e+02    1.33919e+02    4.11337e-06

           Step           Time
       18465000    36930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42940e+03    1.82562e+04    1.24414e+04    1.07406e+03   -2.85648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44362e+03    1.04357e+05    2.80198e+05   -1.71691e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21629e+04   -1.72896e+06    3.47779e+05   -1.38118e+06   -1.25732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12118e+02   -2.11494e+02    3.63275e+01    4.28224e-06

           Step           Time
       18470000    36940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66302e+03    1.81566e+04    1.23965e+04    1.11300e+03   -2.84950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42447e+03    1.04127e+05    2.79274e+05   -1.71076e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21669e+04   -1.72946e+06    3.48534e+05   -1.38092e+06   -1.25726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.09983e+02   -8.97482e+01    4.38324e-06

           Step           Time
       18475000    36950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58597e+03    1.81435e+04    1.25309e+04    1.04441e+03   -2.93670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50950e+03    1.04004e+05    2.80734e+05   -1.71714e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21217e+04   -1.72923e+06    3.48466e+05   -1.38077e+06   -1.25728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.11552e+02    7.72670e+01    4.00431e-06

           Step           Time
       18480000    36960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78910e+03    1.85516e+04    1.23682e+04    1.10460e+03   -2.81807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45062e+03    1.03944e+05    2.79727e+05   -1.71732e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20125e+04   -1.72880e+06    3.49281e+05   -1.37952e+06   -1.25719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11596e+02   -2.16307e+01    4.26395e-06

           Step           Time
       18485000    36970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43365e+03    1.80889e+04    1.26138e+04    1.13792e+03   -2.93224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51734e+03    1.03668e+05    2.80814e+05   -1.71813e+04   -2.15290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19582e+04   -1.73278e+06    3.48626e+05   -1.38415e+06   -1.25719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11795e+02    5.04833e+01    3.93612e-06

           Step           Time
       18490000    36980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67790e+03    1.82388e+04    1.23515e+04    1.05175e+03   -2.86768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40239e+03    1.03817e+05    2.77329e+05   -1.71673e+04   -2.14489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.72799e+06    3.46508e+05   -1.38148e+06   -1.25713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.11451e+02   -9.59085e+01    4.26735e-06

           Step           Time
       18495000    36990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57692e+03    1.84574e+04    1.24088e+04    1.19388e+03   -2.86599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48369e+03    1.04000e+05    2.78231e+05   -1.71576e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21178e+04   -1.72927e+06    3.48327e+05   -1.38095e+06   -1.25712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11211e+02   -1.86195e+01    4.01654e-06

           Step           Time
       18500000    37000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70802e+03    1.82619e+04    1.23226e+04    1.17774e+03   -2.93776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40140e+03    1.04258e+05    2.77361e+05   -1.71827e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23412e+04   -1.72951e+06    3.49506e+05   -1.38000e+06   -1.25709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13668e+02   -2.11829e+02   -8.72293e+01    4.01884e-06

           Step           Time
       18505000    37010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52366e+03    1.85416e+04    1.23790e+04    1.09296e+03   -2.93892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54237e+03    1.04054e+05    2.78513e+05   -1.71784e+04   -2.14840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20266e+04   -1.72984e+06    3.48182e+05   -1.38166e+06   -1.25708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11724e+02    1.19996e+00    4.04100e-06

           Step           Time
       18510000    37020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51078e+03    1.82760e+04    1.22268e+04    1.15077e+03   -2.88110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47365e+03    1.03658e+05    2.82302e+05   -1.71607e+04   -2.15341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19952e+04   -1.73185e+06    3.50014e+05   -1.38184e+06   -1.25711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14124e+02   -2.11287e+02    9.26270e+01    4.21472e-06

           Step           Time
       18515000    37030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70182e+03    1.82417e+04    1.24965e+04    1.11647e+03   -2.91609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43874e+03    1.03701e+05    2.79440e+05   -1.71766e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21822e+04   -1.73030e+06    3.49856e+05   -1.38044e+06   -1.25703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13982e+02   -2.11680e+02   -2.16711e+01    4.15329e-06

           Step           Time
       18520000    37040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16499e+03    1.83524e+04    1.24745e+04    1.08269e+03   -2.92166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55396e+03    1.03699e+05    2.76218e+05   -1.71489e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23187e+04   -1.73031e+06    3.47729e+05   -1.38258e+06   -1.25700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.10998e+02   -1.26804e+02    4.12286e-06

           Step           Time
       18525000    37050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47470e+03    1.83588e+04    1.25191e+04    1.09269e+03   -2.78935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57380e+03    1.04220e+05    2.79019e+05   -1.71759e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20224e+04   -1.72989e+06    3.48351e+05   -1.38154e+06   -1.25698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.11663e+02    9.57683e+01    4.02475e-06

           Step           Time
       18530000    37060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63621e+03    1.83198e+04    1.25635e+04    1.17109e+03   -2.88353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40710e+03    1.04121e+05    2.79797e+05   -1.71686e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18593e+04   -1.73041e+06    3.49348e+05   -1.38106e+06   -1.25696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.11482e+02   -3.01854e+01    4.24717e-06

           Step           Time
       18535000    37070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58619e+03    1.86049e+04    1.24522e+04    1.07771e+03   -2.92838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60262e+03    1.03159e+05    2.77207e+05   -1.71815e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19849e+04   -1.72932e+06    3.49576e+05   -1.37975e+06   -1.25693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.11799e+02   -2.96070e+01    4.05716e-06

           Step           Time
       18540000    37080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64872e+03    1.83252e+04    1.25062e+04    1.12831e+03   -2.83820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49190e+03    1.03736e+05    2.76882e+05   -1.71328e+04   -2.14346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20920e+04   -1.72663e+06    3.48864e+05   -1.37776e+06   -1.25686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.10601e+02   -7.02845e+01    4.11787e-06

           Step           Time
       18545000    37090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58085e+03    1.84561e+04    1.24042e+04    1.08330e+03   -2.93264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55638e+03    1.03549e+05    2.79209e+05   -1.71368e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21819e+04   -1.73104e+06    3.49065e+05   -1.38198e+06   -1.25683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.10701e+02   -2.26449e+01    4.03023e-06

           Step           Time
       18550000    37100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64091e+03    1.87391e+04    1.23867e+04    1.14107e+03   -2.75643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40590e+03    1.02980e+05    2.80058e+05   -1.71758e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20275e+04   -1.73036e+06    3.48829e+05   -1.38153e+06   -1.25683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11659e+02    3.63080e+01    4.18554e-06

           Step           Time
       18555000    37110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90988e+03    1.83048e+04    1.26852e+04    1.11247e+03   -2.88019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41036e+03    1.03386e+05    2.79077e+05   -1.71913e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20920e+04   -1.72993e+06    3.49364e+05   -1.38057e+06   -1.25677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.12042e+02   -2.78625e+01    3.98103e-06

           Step           Time
       18560000    37120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45415e+03    1.81247e+04    1.24199e+04    1.12249e+03   -2.81502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48864e+03    1.03851e+05    2.78974e+05   -1.71593e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21071e+04   -1.73021e+06    3.47986e+05   -1.38223e+06   -1.25676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.11253e+02    4.49342e+01    4.11824e-06

           Step           Time
       18565000    37130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46162e+03    1.80003e+04    1.24582e+04    1.12879e+03   -2.95406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53972e+03    1.03561e+05    2.80471e+05   -1.71281e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20793e+04   -1.73224e+06    3.49380e+05   -1.38286e+06   -1.25677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.10488e+02   -5.33521e+01    4.13759e-06

           Step           Time
       18570000    37140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57304e+03    1.83506e+04    1.22696e+04    1.02081e+03   -2.80186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42813e+03    1.03816e+05    2.78375e+05   -1.71713e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21402e+04   -1.73134e+06    3.49905e+05   -1.38144e+06   -1.25672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14026e+02   -2.11549e+02   -1.23272e+02    4.07308e-06

           Step           Time
       18575000    37150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76626e+03    1.86795e+04    1.25076e+04    1.13448e+03   -2.82162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54301e+03    1.03249e+05    2.80085e+05   -1.71313e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23149e+04   -1.72609e+06    3.50954e+05   -1.37514e+06   -1.25666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14967e+02   -2.10566e+02    5.90536e+01    4.14673e-06

           Step           Time
       18580000    37160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23155e+03    1.82176e+04    1.23117e+04    1.02044e+03   -2.88582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54049e+03    1.04161e+05    2.81332e+05   -1.71538e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21331e+04   -1.73097e+06    3.48079e+05   -1.38289e+06   -1.25666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.11119e+02    8.98114e+01    4.10124e-06

           Step           Time
       18585000    37170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35445e+03    1.82628e+04    1.23563e+04    1.13842e+03   -2.89357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56035e+03    1.03414e+05    2.79972e+05   -1.71898e+04   -2.15212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21258e+04   -1.73301e+06    3.46431e+05   -1.38658e+06   -1.25661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10908e+02   -2.12003e+02    1.18765e+01    4.11077e-06

           Step           Time
       18590000    37180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71588e+03    1.83415e+04    1.23824e+04    1.10964e+03   -2.90389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54533e+03    1.03807e+05    2.79890e+05   -1.71679e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20244e+04   -1.73068e+06    3.48404e+05   -1.38227e+06   -1.25655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11465e+02   -6.27373e+00    4.10982e-06

           Step           Time
       18595000    37190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51193e+03    1.85335e+04    1.23137e+04    1.04844e+03   -2.86523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56898e+03    1.04230e+05    2.83376e+05   -1.71523e+04   -2.15491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21362e+04   -1.73121e+06    3.49458e+05   -1.38176e+06   -1.25650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11081e+02    2.15569e+02    3.96036e-06

           Step           Time
       18600000    37200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50292e+03    1.80350e+04    1.21060e+04    1.17441e+03   -2.76495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58906e+03    1.03943e+05    2.80173e+05   -1.71444e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22206e+04   -1.73010e+06    3.47117e+05   -1.38299e+06   -1.25648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11524e+02   -2.10886e+02    7.01854e+01    4.02652e-06

           Step           Time
       18605000    37210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50377e+03    1.82814e+04    1.24619e+04    1.12302e+03   -3.02925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43621e+03    1.04364e+05    2.80016e+05   -1.71923e+04   -2.15296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19286e+04   -1.73307e+06    3.48566e+05   -1.38450e+06   -1.25648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.12065e+02    1.05598e+00    4.06381e-06

           Step           Time
       18610000    37220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35457e+03    1.81291e+04    1.25644e+04    1.03078e+03   -2.84315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57160e+03    1.04120e+05    2.81178e+05   -1.71944e+04   -2.15275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19269e+04   -1.73191e+06    3.46544e+05   -1.38536e+06   -1.25640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11010e+02   -2.12116e+02    9.93441e+01    4.12899e-06

           Step           Time
       18615000    37230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46114e+03    1.83428e+04    1.25564e+04    1.07464e+03   -2.90196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50423e+03    1.03739e+05    2.79140e+05   -1.71538e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19663e+04   -1.72901e+06    3.47234e+05   -1.38178e+06   -1.25638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11629e+02   -2.11119e+02    5.83714e+00    4.10296e-06

           Step           Time
       18620000    37240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44395e+03    1.77157e+04    1.24809e+04    1.06892e+03   -2.85572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47740e+03    1.04215e+05    2.78437e+05   -1.71659e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20866e+04   -1.73152e+06    3.48284e+05   -1.38324e+06   -1.25638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.11416e+02   -7.96987e+01    4.12451e-06

           Step           Time
       18625000    37250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50917e+03    1.86902e+04    1.22585e+04    1.09740e+03   -2.83752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47237e+03    1.03769e+05    2.81085e+05   -1.71681e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22504e+04   -1.72750e+06    3.50381e+05   -1.37712e+06   -1.25636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14453e+02   -2.11470e+02    5.92957e+01    4.00387e-06

           Step           Time
       18630000    37260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70373e+03    1.83967e+04    1.23990e+04    1.07095e+03   -2.88418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37706e+03    1.03569e+05    2.79750e+05   -1.71776e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21648e+04   -1.72849e+06    3.48639e+05   -1.37985e+06   -1.25632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.11704e+02    6.76877e+01    4.16873e-06

           Step           Time
       18635000    37270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44267e+03    1.85737e+04    1.23371e+04    1.09463e+03   -2.99016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45588e+03    1.04201e+05    2.78943e+05   -1.71887e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19893e+04   -1.73068e+06    3.48738e+05   -1.38194e+06   -1.25624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11976e+02    4.12645e+01    3.99296e-06

           Step           Time
       18640000    37280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66835e+03    1.84785e+04    1.23031e+04    1.13469e+03   -2.93113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56108e+03    1.03594e+05    2.80548e+05   -1.71805e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21445e+04   -1.72936e+06    3.47535e+05   -1.38182e+06   -1.25621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.11775e+02    8.01818e+01    4.04634e-06

           Step           Time
       18645000    37290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53417e+03    1.80650e+04    1.24810e+04    1.02307e+03   -2.87354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48239e+03    1.04025e+05    2.78578e+05   -1.71457e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19496e+04   -1.72993e+06    3.46400e+05   -1.38353e+06   -1.25619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10881e+02   -2.10918e+02   -1.10476e+01    3.97335e-06

           Step           Time
       18650000    37300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57511e+03    1.87360e+04    1.24594e+04    1.11846e+03   -2.96019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54313e+03    1.03833e+05    2.78308e+05   -1.72092e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21400e+04   -1.73070e+06    3.50212e+05   -1.38048e+06   -1.25615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14302e+02   -2.12483e+02   -3.08037e+00    4.00520e-06

           Step           Time
       18655000    37310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34773e+03    1.80781e+04    1.24156e+04    1.13331e+03   -2.83254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60759e+03    1.03844e+05    2.78000e+05   -1.71730e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21917e+04   -1.73098e+06    3.49084e+05   -1.38189e+06   -1.25615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11589e+02   -3.08550e+01    4.05178e-06

           Step           Time
       18660000    37320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50085e+03    1.81932e+04    1.26229e+04    1.20280e+03   -2.85624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46399e+03    1.03357e+05    2.78523e+05   -1.72044e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21616e+04   -1.73136e+06    3.48457e+05   -1.38290e+06   -1.25613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.12363e+02    1.14899e+01    4.06178e-06

           Step           Time
       18665000    37330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44074e+03    1.83800e+04    1.23729e+04    1.01357e+03   -2.91852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57773e+03    1.03702e+05    2.81043e+05   -1.71757e+04   -2.15268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20530e+04   -1.73219e+06    3.49103e+05   -1.38309e+06   -1.25610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.11657e+02    4.17152e+01    4.12577e-06

           Step           Time
       18670000    37340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52398e+03    1.79726e+04    1.24834e+04    9.95684e+02   -2.83270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52839e+03    1.03527e+05    2.81124e+05   -1.71671e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19294e+04   -1.73191e+06    3.47931e+05   -1.38398e+06   -1.25609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.11445e+02    1.31189e+01    3.94864e-06

           Step           Time
       18675000    37350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49145e+03    1.85003e+04    1.23850e+04    1.17400e+03   -2.96520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52687e+03    1.03630e+05    2.81199e+05   -1.71399e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20504e+04   -1.72874e+06    3.47125e+05   -1.38161e+06   -1.25599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11532e+02   -2.10776e+02    7.56301e+01    3.95544e-06

           Step           Time
       18680000    37360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31556e+03    1.85181e+04    1.26447e+04    1.08137e+03   -2.71719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57701e+03    1.03193e+05    2.76274e+05   -1.71303e+04   -2.14487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20717e+04   -1.72904e+06    3.49669e+05   -1.37938e+06   -1.25601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.10540e+02   -1.18829e+02    4.05321e-06

           Step           Time
       18685000    37370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67281e+03    1.83186e+04    1.23565e+04    1.11301e+03   -2.91670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50041e+03    1.03521e+05    2.78096e+05   -1.71707e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20020e+04   -1.73009e+06    3.49521e+05   -1.38057e+06   -1.25597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.11533e+02   -7.10890e+01    4.03290e-06

           Step           Time
       18690000    37380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69380e+03    1.85393e+04    1.25106e+04    1.15835e+03   -2.93862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44641e+03    1.03499e+05    2.81257e+05   -1.71992e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72962e+06    3.49065e+05   -1.38055e+06   -1.25593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.12235e+02    1.27062e+02    4.13524e-06

           Step           Time
       18695000    37390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85327e+03    1.82776e+04    1.22570e+04    1.13095e+03   -2.83125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42094e+03    1.03665e+05    2.81620e+05   -1.71679e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21764e+04   -1.72901e+06    3.48847e+05   -1.38017e+06   -1.25588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11465e+02    8.30318e+01    3.87390e-06

           Step           Time
       18700000    37400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25998e+03    1.78943e+04    1.23798e+04    1.11907e+03   -2.87438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56950e+03    1.03754e+05    2.77844e+05   -1.71516e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20124e+04   -1.73211e+06    3.46989e+05   -1.38512e+06   -1.25590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11409e+02   -2.11064e+02   -6.57833e+01    4.08450e-06

           Step           Time
       18705000    37410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40146e+03    1.84429e+04    1.24702e+04    1.07868e+03   -2.78430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41401e+03    1.03627e+05    2.78926e+05   -1.71695e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72899e+06    3.49732e+05   -1.37925e+06   -1.25586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.11503e+02    1.79565e+01    3.97365e-06

           Step           Time
       18710000    37420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57524e+03    1.82445e+04    1.25029e+04    1.10660e+03   -2.96038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50757e+03    1.03303e+05    2.81771e+05   -1.71808e+04   -2.15224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18904e+04   -1.73148e+06    3.48275e+05   -1.38320e+06   -1.25579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11781e+02    1.25106e+02    4.04439e-06

           Step           Time
       18715000    37430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37401e+03    1.81236e+04    1.24347e+04    1.09183e+03   -2.92904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48562e+03    1.03370e+05    2.79028e+05   -1.71857e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22701e+04   -1.73196e+06    3.47293e+05   -1.38466e+06   -1.25581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11682e+02   -2.11904e+02    3.64016e+00    4.06466e-06

           Step           Time
       18720000    37440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40802e+03    1.80572e+04    1.24657e+04    1.04220e+03   -2.85145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50897e+03    1.04059e+05    2.79427e+05   -1.72005e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19829e+04   -1.73136e+06    3.48855e+05   -1.38251e+06   -1.25577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.12269e+02    9.63090e+01    3.90892e-06

           Step           Time
       18725000    37450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42119e+03    1.80477e+04    1.23955e+04    1.12584e+03   -2.89030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61496e+03    1.03861e+05    2.78604e+05   -1.71583e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20595e+04   -1.73056e+06    3.48713e+05   -1.38185e+06   -1.25575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.11229e+02   -4.16913e+01    4.06492e-06

           Step           Time
       18730000    37460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35247e+03    1.83570e+04    1.25244e+04    1.15488e+03   -2.81577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57365e+03    1.03746e+05    2.80123e+05   -1.71556e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22736e+04   -1.72951e+06    3.49065e+05   -1.38044e+06   -1.25566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.11161e+02    1.06724e+02    4.00359e-06

           Step           Time
       18735000    37470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66143e+03    1.81079e+04    1.25355e+04    1.06567e+03   -2.87362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62715e+03    1.03915e+05    2.78838e+05   -1.71608e+04   -2.14561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21820e+04   -1.72671e+06    3.49117e+05   -1.37759e+06   -1.25568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11289e+02    5.79381e+01    4.12556e-06

           Step           Time
       18740000    37480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43642e+03    1.82776e+04    1.25111e+04    1.07168e+03   -2.85404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62470e+03    1.03994e+05    2.79433e+05   -1.71761e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21548e+04   -1.73094e+06    3.48728e+05   -1.38221e+06   -1.25565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11666e+02    1.76294e+01    4.03473e-06

           Step           Time
       18745000    37490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61672e+03    1.77968e+04    1.23226e+04    1.20814e+03   -2.91971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56382e+03    1.03602e+05    2.80573e+05   -1.71737e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20273e+04   -1.73060e+06    3.47940e+05   -1.38266e+06   -1.25559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.11607e+02    1.28135e+02    4.12540e-06

           Step           Time
       18750000    37500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55303e+03    1.82231e+04    1.24386e+04    1.02452e+03   -2.84202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56572e+03    1.03869e+05    2.80034e+05   -1.71702e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20943e+04   -1.73264e+06    3.50071e+05   -1.38257e+06   -1.25551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14175e+02   -2.11522e+02   -1.04902e+01    4.07666e-06

           Step           Time
       18755000    37510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59304e+03    1.83494e+04    1.25274e+04    1.11895e+03   -2.90305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55986e+03    1.03925e+05    2.77426e+05   -1.71684e+04   -2.14534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.72782e+06    3.48333e+05   -1.37949e+06   -1.25551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11477e+02   -5.30795e+01    3.91937e-06

           Step           Time
       18760000    37520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29657e+03    1.84630e+04    1.24502e+04    1.12393e+03   -2.96394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55192e+03    1.04134e+05    2.75669e+05   -1.71599e+04   -2.14387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20818e+04   -1.72823e+06    3.49711e+05   -1.37852e+06   -1.25553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.11268e+02   -6.63036e+01    4.04822e-06

           Step           Time
       18765000    37530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42474e+03    1.77966e+04    1.24949e+04    1.13402e+03   -2.84542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72220e+03    1.03887e+05    2.80304e+05   -1.71739e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21058e+04   -1.73028e+06    3.48612e+05   -1.38167e+06   -1.25546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11613e+02    7.81597e+01    4.08388e-06

           Step           Time
       18770000    37540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42937e+03    1.81998e+04    1.25758e+04    1.09033e+03   -2.99525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51494e+03    1.04657e+05    2.80372e+05   -1.72015e+04   -2.15259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21391e+04   -1.73181e+06    3.48400e+05   -1.38341e+06   -1.25538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.12291e+02   -9.01358e+00    4.13834e-06

           Step           Time
       18775000    37550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51658e+03    1.78382e+04    1.25025e+04    1.03110e+03   -2.90081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57115e+03    1.04342e+05    2.78972e+05   -1.71384e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19047e+04   -1.72950e+06    3.48953e+05   -1.38055e+06   -1.25539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10740e+02    2.65370e+01    4.00262e-06

           Step           Time
       18780000    37560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63490e+03    1.87333e+04    1.26335e+04    1.09566e+03   -2.81045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49371e+03    1.04043e+05    2.76642e+05   -1.71629e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22688e+04   -1.72890e+06    3.49385e+05   -1.37952e+06   -1.25531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11342e+02   -1.27905e+02    4.03902e-06

           Step           Time
       18785000    37570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42216e+03    1.80783e+04    1.24177e+04    1.06020e+03   -2.86538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60427e+03    1.04256e+05    2.79084e+05   -1.71796e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22712e+04   -1.72959e+06    3.48718e+05   -1.38087e+06   -1.25531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.11752e+02    5.22714e+01    3.98356e-06

           Step           Time
       18790000    37580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60780e+03    1.83059e+04    1.25327e+04    1.17568e+03   -2.92655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46294e+03    1.04347e+05    2.78898e+05   -1.71449e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22086e+04   -1.72844e+06    3.46968e+05   -1.38147e+06   -1.25527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.10899e+02   -5.64817e+01    3.94198e-06

           Step           Time
       18795000    37590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40473e+03    1.87724e+04    1.25115e+04    1.05125e+03   -2.84473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42773e+03    1.03697e+05    2.80283e+05   -1.71691e+04   -2.15327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20110e+04   -1.73313e+06    3.50167e+05   -1.38296e+06   -1.25526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.11494e+02    1.52726e+01    4.15510e-06

           Step           Time
       18800000    37600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60914e+03    1.79316e+04    1.24196e+04    1.11600e+03   -2.91743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49623e+03    1.04269e+05    2.80499e+05   -1.71643e+04   -2.15395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21202e+04   -1.73357e+06    3.50047e+05   -1.38353e+06   -1.25525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14154e+02   -2.11377e+02    2.32987e+01    3.95985e-06

           Step           Time
       18805000    37610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63696e+03    1.85670e+04    1.24363e+04    1.01766e+03   -2.87600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52876e+03    1.03910e+05    2.78836e+05   -1.71214e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21251e+04   -1.72758e+06    3.48844e+05   -1.37874e+06   -1.25515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10323e+02   -2.68209e+01    4.13740e-06

           Step           Time
       18810000    37620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74914e+03    1.85452e+04    1.22159e+04    9.86445e+02   -2.90960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50911e+03    1.03829e+05    2.75603e+05   -1.71405e+04   -2.14411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22061e+04   -1.72852e+06    3.50124e+05   -1.37839e+06   -1.25516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14223e+02   -2.10790e+02   -1.00957e+02    4.04934e-06

           Step           Time
       18815000    37630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43317e+03    1.82882e+04    1.24156e+04    9.84945e+02   -2.84727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57381e+03    1.04269e+05    2.81958e+05   -1.71323e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21100e+04   -1.72924e+06    3.47257e+05   -1.38198e+06   -1.25506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11650e+02   -2.10590e+02    8.40476e+01    4.02690e-06

           Step           Time
       18820000    37640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54102e+03    1.82722e+04    1.25809e+04    1.06076e+03   -2.83070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41846e+03    1.04004e+05    2.79716e+05   -1.71562e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22869e+04   -1.72906e+06    3.49220e+05   -1.37984e+06   -1.25508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.11178e+02    5.82646e+01    4.05803e-06

           Step           Time
       18825000    37650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66116e+03    1.81371e+04    1.23736e+04    1.06049e+03   -2.91521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57735e+03    1.03820e+05    2.79840e+05   -1.71411e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.72891e+06    3.48306e+05   -1.38061e+06   -1.25505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.10807e+02   -1.63546e+00    4.04741e-06

           Step           Time
       18830000    37660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20883e+03    1.80302e+04    1.25238e+04    1.05665e+03   -2.84968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56407e+03    1.04324e+05    2.81239e+05   -1.71491e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21648e+04   -1.73076e+06    3.47291e+05   -1.38347e+06   -1.25504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11680e+02   -2.11003e+02    6.63438e+01    4.02175e-06

           Step           Time
       18835000    37670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73810e+03    1.79440e+04    1.23479e+04    1.10685e+03   -2.75193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34476e+03    1.03568e+05    2.81687e+05   -1.71586e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21646e+04   -1.72975e+06    3.46871e+05   -1.38288e+06   -1.25499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11303e+02   -2.11237e+02    3.89425e+01    4.04741e-06

           Step           Time
       18840000    37680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41181e+03    1.84505e+04    1.24864e+04    1.12168e+03   -2.80551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58333e+03    1.03709e+05    2.80792e+05   -1.72049e+04   -2.15134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20345e+04   -1.73076e+06    3.49004e+05   -1.38175e+06   -1.25492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.12377e+02    1.08578e+02    4.14300e-06

           Step           Time
       18845000    37690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48599e+03    1.83937e+04    1.26686e+04    1.13316e+03   -2.76364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44518e+03    1.03834e+05    2.80078e+05   -1.72118e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20419e+04   -1.73189e+06    3.49899e+05   -1.38199e+06   -1.25491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.12547e+02    8.49504e+01    4.08353e-06

           Step           Time
       18850000    37700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43636e+03    1.87570e+04    1.25273e+04    1.05401e+03   -2.93257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53781e+03    1.04073e+05    2.79028e+05   -1.71508e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21354e+04   -1.73064e+06    3.49666e+05   -1.38097e+06   -1.25488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.11044e+02   -2.87161e+01    4.11802e-06

           Step           Time
       18855000    37710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69008e+03    1.84442e+04    1.24849e+04    1.10796e+03   -2.82188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44126e+03    1.03975e+05    2.78428e+05   -1.71521e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21666e+04   -1.73028e+06    3.50087e+05   -1.38020e+06   -1.25485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14189e+02   -2.11077e+02   -6.62703e+01    4.12374e-06

           Step           Time
       18860000    37720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51517e+03    1.85088e+04    1.23869e+04    1.05861e+03   -2.82876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40836e+03    1.03481e+05    2.78009e+05   -1.71770e+04   -2.14840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20087e+04   -1.73103e+06    3.51120e+05   -1.37991e+06   -1.25492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15117e+02   -2.11688e+02   -7.69512e+01    4.19568e-06

           Step           Time
       18865000    37730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62444e+03    1.82781e+04    1.23988e+04    1.16611e+03   -2.80511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45686e+03    1.03900e+05    2.80714e+05   -1.71852e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21957e+04   -1.72874e+06    3.49092e+05   -1.37964e+06   -1.25481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.11891e+02    6.98291e+01    4.03489e-06

           Step           Time
       18870000    37740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76856e+03    1.83475e+04    1.25636e+04    1.10046e+03   -2.85866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52011e+03    1.03853e+05    2.78671e+05   -1.71799e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21527e+04   -1.72993e+06    3.46849e+05   -1.38308e+06   -1.25474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11284e+02   -2.11761e+02   -5.61215e+01    3.90452e-06

           Step           Time
       18875000    37750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37370e+03    1.78586e+04    1.23479e+04    1.03935e+03   -2.87677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57626e+03    1.04430e+05    2.78874e+05   -1.71337e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22386e+04   -1.73165e+06    3.49664e+05   -1.38198e+06   -1.25483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13809e+02   -2.10624e+02   -9.65987e+00    4.05578e-06

           Step           Time
       18880000    37760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37987e+03    1.82142e+04    1.26191e+04    1.11214e+03   -2.82548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58027e+03    1.03869e+05    2.78397e+05   -1.71705e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20312e+04   -1.72905e+06    3.48177e+05   -1.38087e+06   -1.25473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11530e+02   -1.09164e+01    4.00422e-06

           Step           Time
       18885000    37770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50776e+03    1.88751e+04    1.23639e+04    1.10246e+03   -2.82434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51297e+03    1.04130e+05    2.77562e+05   -1.71797e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21182e+04   -1.72871e+06    3.50923e+05   -1.37779e+06   -1.25470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14940e+02   -2.11754e+02    1.98625e+01    4.05814e-06

           Step           Time
       18890000    37780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57088e+03    1.85785e+04    1.22871e+04    1.03944e+03   -2.78049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44714e+03    1.04017e+05    2.80406e+05   -1.71750e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21427e+04   -1.73059e+06    3.48771e+05   -1.38182e+06   -1.25466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11640e+02    1.06671e+01    3.92992e-06

           Step           Time
       18895000    37790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16772e+03    1.82719e+04    1.24603e+04    1.09773e+03   -2.90431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56815e+03    1.04421e+05    2.80924e+05   -1.71797e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21140e+04   -1.73057e+06    3.49372e+05   -1.38120e+06   -1.25466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.11754e+02    1.07127e+02    4.11151e-06

           Step           Time
       18900000    37800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41845e+03    1.84029e+04    1.25748e+04    1.10709e+03   -2.90177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42389e+03    1.04036e+05    2.79102e+05   -1.71789e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20780e+04   -1.73225e+06    3.47404e+05   -1.38485e+06   -1.25460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11781e+02   -2.11735e+02   -9.74216e+00    4.08025e-06

           Step           Time
       18905000    37810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48675e+03    1.82761e+04    1.24541e+04    1.08844e+03   -2.93429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59558e+03    1.03753e+05    2.78182e+05   -1.71588e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21691e+04   -1.72846e+06    3.47804e+05   -1.38065e+06   -1.25456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11242e+02   -1.24583e+01    3.97310e-06

           Step           Time
       18910000    37820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51205e+03    1.81616e+04    1.24920e+04    1.11433e+03   -2.89582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57062e+03    1.04419e+05    2.77475e+05   -1.70861e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21336e+04   -1.72884e+06    3.48702e+05   -1.38014e+06   -1.25452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.09458e+02   -1.02590e+02    3.99506e-06

           Step           Time
       18915000    37830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74098e+03    1.82561e+04    1.24323e+04    1.04260e+03   -2.82992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57108e+03    1.04361e+05    2.79103e+05   -1.71587e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21286e+04   -1.72915e+06    3.48454e+05   -1.38070e+06   -1.25443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.11237e+02    3.94649e+01    4.00973e-06

           Step           Time
       18920000    37840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53727e+03    1.80738e+04    1.24064e+04    1.12505e+03   -2.90966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52981e+03    1.04220e+05    2.78546e+05   -1.71383e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20554e+04   -1.72901e+06    3.47805e+05   -1.38121e+06   -1.25443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12142e+02   -2.10738e+02   -4.85292e+01    4.06559e-06

           Step           Time
       18925000    37850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48642e+03    1.79561e+04    1.22996e+04    1.08086e+03   -2.81730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46056e+03    1.04101e+05    2.80742e+05   -1.71174e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20699e+04   -1.73197e+06    3.47951e+05   -1.38402e+06   -1.25438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.10223e+02   -4.93819e+01    4.06441e-06

           Step           Time
       18930000    37860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47940e+03    1.81614e+04    1.24629e+04    1.16865e+03   -2.94373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59428e+03    1.04026e+05    2.79831e+05   -1.71372e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20041e+04   -1.73199e+06    3.47752e+05   -1.38424e+06   -1.25433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.10709e+02   -2.65450e+01    4.04915e-06

           Step           Time
       18935000    37870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39684e+03    1.82971e+04    1.25090e+04    1.01771e+03   -3.00582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51388e+03    1.04071e+05    2.80360e+05   -1.71577e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19276e+04   -1.73007e+06    3.47472e+05   -1.38259e+06   -1.25430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11843e+02   -2.11214e+02    6.87019e+01    3.92478e-06

           Step           Time
       18940000    37880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52775e+03    1.84151e+04    1.25593e+04    1.10462e+03   -2.91640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50356e+03    1.03974e+05    2.79140e+05   -1.71564e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20789e+04   -1.72965e+06    3.47861e+05   -1.38179e+06   -1.25429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.11181e+02    4.41925e+01    4.15110e-06

           Step           Time
       18945000    37890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62602e+03    1.80850e+04    1.25094e+04    1.06179e+03   -2.81988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45067e+03    1.04251e+05    2.75800e+05   -1.71511e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19932e+04   -1.73060e+06    3.48276e+05   -1.38232e+06   -1.25424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11051e+02   -1.22692e+02    4.04072e-06

           Step           Time
       18950000    37900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32940e+03    1.85963e+04    1.23692e+04    1.09051e+03   -2.81743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56050e+03    1.03871e+05    2.79997e+05   -1.71467e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21054e+04   -1.73035e+06    3.48209e+05   -1.38214e+06   -1.25419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.10943e+02    6.23354e+01    3.93549e-06

           Step           Time
       18955000    37910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50708e+03    1.82479e+04    1.23904e+04    1.19011e+03   -2.83394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46143e+03    1.03735e+05    2.80561e+05   -1.71790e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.72964e+06    3.48830e+05   -1.38081e+06   -1.25416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11737e+02    3.40014e+01    4.07810e-06

           Step           Time
       18960000    37920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44911e+03    1.85286e+04    1.23788e+04    1.05991e+03   -2.97206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51367e+03    1.03480e+05    2.77527e+05   -1.71554e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21674e+04   -1.73108e+06    3.49354e+05   -1.38172e+06   -1.25411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.11158e+02   -8.63036e+01    4.12486e-06

           Step           Time
       18965000    37930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70539e+03    1.81828e+04    1.23619e+04    1.13896e+03   -2.95277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52661e+03    1.03686e+05    2.79406e+05   -1.71505e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22476e+04   -1.72990e+06    3.49548e+05   -1.38035e+06   -1.25409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.11036e+02   -3.58309e+01    3.97896e-06

           Step           Time
       18970000    37940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62464e+03    1.86513e+04    1.23273e+04    1.05234e+03   -2.93524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43611e+03    1.03772e+05    2.78616e+05   -1.71862e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23228e+04   -1.73171e+06    3.49501e+05   -1.38221e+06   -1.25408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.11915e+02   -7.20978e+01    4.13215e-06

Writing checkpoint, step 18973300 at Wed Dec 13 22:29:24 2023


           Step           Time
       18975000    37950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76879e+03    1.82252e+04    1.23842e+04    1.09300e+03   -2.96931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41288e+03    1.03935e+05    2.79583e+05   -1.71558e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22083e+04   -1.73116e+06    3.50258e+05   -1.38090e+06   -1.25408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14343e+02   -2.11167e+02   -5.29666e+01    4.17120e-06

           Step           Time
       18980000    37960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51155e+03    1.80732e+04    1.24855e+04    1.07617e+03   -2.97084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48047e+03    1.03746e+05    2.79595e+05   -1.72012e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23941e+04   -1.73039e+06    3.48658e+05   -1.38173e+06   -1.25402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.12284e+02   -2.92011e+01    4.10685e-06

           Step           Time
       18985000    37970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65556e+03    1.81548e+04    1.26088e+04    1.16056e+03   -2.92944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57569e+03    1.03929e+05    2.77625e+05   -1.72435e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20321e+04   -1.73016e+06    3.49630e+05   -1.38053e+06   -1.25400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.13329e+02   -6.30943e+01    4.02728e-06

           Step           Time
       18990000    37980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85785e+03    1.84398e+04    1.26460e+04    1.04453e+03   -2.98096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35828e+03    1.03705e+05    2.77092e+05   -1.71524e+04   -2.14580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20958e+04   -1.72870e+06    3.47598e+05   -1.38110e+06   -1.25396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11956e+02   -2.11083e+02   -1.48198e+02    4.08013e-06

           Step           Time
       18995000    37990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42584e+03    1.83555e+04    1.23840e+04    1.13066e+03   -2.97742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52573e+03    1.03553e+05    2.80991e+05   -1.71826e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22531e+04   -1.73072e+06    3.47546e+05   -1.38317e+06   -1.25392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.11826e+02    1.03854e+02    4.28883e-06

           Step           Time
       19000000    38000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54526e+03    1.83872e+04    1.25422e+04    1.02015e+03   -2.91007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43891e+03    1.03746e+05    2.78007e+05   -1.72054e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21043e+04   -1.73280e+06    3.47563e+05   -1.38524e+06   -1.25392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11924e+02   -2.12388e+02   -5.83112e+01    4.04594e-06

           Step           Time
       19005000    38010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88720e+03    1.82703e+04    1.24474e+04    1.08159e+03   -2.92542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44175e+03    1.03349e+05    2.75681e+05   -1.71504e+04   -2.14329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23818e+04   -1.72783e+06    3.47619e+05   -1.38021e+06   -1.25386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11974e+02   -2.11034e+02   -1.75517e+02    3.96658e-06

           Step           Time
       19010000    38020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49913e+03    1.81547e+04    1.23921e+04    1.13367e+03   -2.89772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61983e+03    1.04063e+05    2.78412e+05   -1.71774e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22749e+04   -1.73210e+06    3.47568e+05   -1.38453e+06   -1.25381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11928e+02   -2.11698e+02   -2.38182e+01    4.18219e-06

           Step           Time
       19015000    38030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55143e+03    1.79560e+04    1.25168e+04    1.16943e+03   -2.85090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67551e+03    1.04223e+05    2.79899e+05   -1.71839e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20768e+04   -1.72817e+06    3.50622e+05   -1.37755e+06   -1.25380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14670e+02   -2.11859e+02    1.04834e+02    4.10110e-06

           Step           Time
       19020000    38040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59532e+03    1.84918e+04    1.24161e+04    1.14015e+03   -2.83002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56519e+03    1.03348e+05    2.79799e+05   -1.71768e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23124e+04   -1.73097e+06    3.49170e+05   -1.38180e+06   -1.25374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11683e+02    3.91447e+01    4.06834e-06

           Step           Time
       19025000    38050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48918e+03    1.84983e+04    1.23886e+04    1.07354e+03   -2.84450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56659e+03    1.03648e+05    2.82249e+05   -1.71806e+04   -2.15339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21374e+04   -1.73137e+06    3.49818e+05   -1.38155e+06   -1.25372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.11777e+02    1.79763e+02    4.12486e-06

           Step           Time
       19030000    38060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75083e+03    1.82064e+04    1.25147e+04    1.14508e+03   -2.83622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50505e+03    1.04298e+05    2.82124e+05   -1.71696e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22463e+04   -1.72985e+06    3.47437e+05   -1.38242e+06   -1.25366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11811e+02   -2.11507e+02    9.63797e+01    3.94040e-06

           Step           Time
       19035000    38070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56240e+03    1.84469e+04    1.25708e+04    1.12553e+03   -2.91336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44882e+03    1.04007e+05    2.76068e+05   -1.71686e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22363e+04   -1.72866e+06    3.50844e+05   -1.37782e+06   -1.25367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14869e+02   -2.11482e+02   -1.69576e+02    4.01324e-06

           Step           Time
       19040000    38080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62462e+03    1.83715e+04    1.24171e+04    1.02893e+03   -2.86898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49975e+03    1.04110e+05    2.77252e+05   -1.71315e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20498e+04   -1.73126e+06    3.48842e+05   -1.38241e+06   -1.25360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10569e+02   -1.17414e+02    3.97768e-06

           Step           Time
       19045000    38090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76908e+03    1.82685e+04    1.24642e+04    1.05189e+03   -2.88619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50072e+03    1.03881e+05    2.81800e+05   -1.71670e+04   -2.15298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23229e+04   -1.73097e+06    3.47257e+05   -1.38371e+06   -1.25358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11650e+02   -2.11441e+02    8.13696e+01    4.02994e-06

           Step           Time
       19050000    38100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60597e+03    1.83650e+04    1.25106e+04    1.12288e+03   -2.91818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63765e+03    1.03881e+05    2.80294e+05   -1.71942e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22731e+04   -1.72894e+06    3.48581e+05   -1.38036e+06   -1.25353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.12113e+02    1.35117e+02    4.10108e-06

           Step           Time
       19055000    38110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39607e+03    1.80072e+04    1.23340e+04    1.07674e+03   -2.83840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63608e+03    1.04242e+05    2.80204e+05   -1.72014e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.73098e+06    3.49955e+05   -1.38103e+06   -1.25353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.12291e+02    9.07720e+01    4.05782e-06

           Step           Time
       19060000    38120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59442e+03    1.82331e+04    1.26513e+04    1.10887e+03   -2.95270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37554e+03    1.04067e+05    2.78888e+05   -1.71722e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.73121e+06    3.48900e+05   -1.38231e+06   -1.25349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.11570e+02   -6.45126e+01    3.91545e-06

           Step           Time
       19065000    38130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60428e+03    1.81740e+04    1.25703e+04    1.17370e+03   -2.90340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53131e+03    1.03855e+05    2.77832e+05   -1.71703e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21040e+04   -1.72914e+06    3.50313e+05   -1.37883e+06   -1.25347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14392e+02   -2.11525e+02    1.82893e+01    4.13445e-06

           Step           Time
       19070000    38140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30517e+03    1.81849e+04    1.23925e+04    1.05123e+03   -2.90905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51544e+03    1.04267e+05    2.79109e+05   -1.71643e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22119e+04   -1.73055e+06    3.47878e+05   -1.38267e+06   -1.25343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12207e+02   -2.11376e+02    7.33769e+00    4.15260e-06

           Step           Time
       19075000    38150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45944e+03    1.83945e+04    1.24526e+04    1.04435e+03   -2.91370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51075e+03    1.04225e+05    2.79602e+05   -1.71293e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20075e+04   -1.73081e+06    3.49029e+05   -1.38178e+06   -1.25337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10515e+02   -1.60795e+01    3.99682e-06

           Step           Time
       19080000    38160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44596e+03    1.82112e+04    1.24869e+04    1.09461e+03   -2.94201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50521e+03    1.03971e+05    2.79155e+05   -1.72097e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21505e+04   -1.73138e+06    3.49928e+05   -1.38145e+06   -1.25337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14047e+02   -2.12495e+02    5.69053e+01    4.11438e-06

           Step           Time
       19085000    38170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75413e+03    1.83486e+04    1.24319e+04    1.04539e+03   -2.86798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45583e+03    1.03559e+05    2.81929e+05   -1.71992e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.73060e+06    3.47960e+05   -1.38264e+06   -1.25330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.12234e+02    1.45300e+02    4.00198e-06

           Step           Time
       19090000    38180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58422e+03    1.81585e+04    1.24525e+04    1.06023e+03   -2.88801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44532e+03    1.03959e+05    2.79064e+05   -1.71858e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19571e+04   -1.73198e+06    3.48672e+05   -1.38331e+06   -1.25327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11906e+02   -4.95399e+00    4.00544e-06

           Step           Time
       19095000    38190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34770e+03    1.79792e+04    1.23601e+04    1.01461e+03   -2.84447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54517e+03    1.04224e+05    2.80864e+05   -1.71590e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20924e+04   -1.72952e+06    3.48358e+05   -1.38117e+06   -1.25327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11245e+02    7.07568e+01    4.02096e-06

           Step           Time
       19100000    38200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64910e+03    1.85836e+04    1.24670e+04    1.00938e+03   -2.87412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51546e+03    1.03771e+05    2.78852e+05   -1.71863e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18645e+04   -1.73027e+06    3.50348e+05   -1.37992e+06   -1.25324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14424e+02   -2.11917e+02   -6.38152e+00    3.96184e-06

           Step           Time
       19105000    38210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47221e+03    1.82655e+04    1.24372e+04    1.10125e+03   -2.92923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40660e+03    1.04471e+05    2.77904e+05   -1.71167e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22033e+04   -1.72985e+06    3.49243e+05   -1.38061e+06   -1.25323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.10207e+02   -5.01943e+01    4.02941e-06

           Step           Time
       19110000    38220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58836e+03    1.85736e+04    1.24641e+04    1.10460e+03   -2.90159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51148e+03    1.03724e+05    2.80206e+05   -1.71601e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22538e+04   -1.72941e+06    3.50480e+05   -1.37893e+06   -1.25317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14542e+02   -2.11273e+02    3.48465e+01    3.98373e-06

           Step           Time
       19115000    38230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54358e+03    1.86055e+04    1.24464e+04    1.11640e+03   -2.95954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43805e+03    1.04010e+05    2.81523e+05   -1.71840e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20733e+04   -1.72908e+06    3.49264e+05   -1.37982e+06   -1.25312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11861e+02    1.42277e+02    4.12237e-06

           Step           Time
       19120000    38240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49090e+03    1.81693e+04    1.24449e+04    1.12449e+03   -2.83879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33316e+03    1.04182e+05    2.80228e+05   -1.71466e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20314e+04   -1.72902e+06    3.48753e+05   -1.38026e+06   -1.25308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10941e+02    8.63525e+00    4.07967e-06

           Step           Time
       19125000    38250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48399e+03    1.82175e+04    1.21883e+04    1.03053e+03   -2.83787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43575e+03    1.04031e+05    2.78644e+05   -1.71380e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20300e+04   -1.73106e+06    3.48141e+05   -1.38292e+06   -1.25306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10730e+02   -1.04480e+02    4.08271e-06

           Step           Time
       19130000    38260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71411e+03    1.84637e+04    1.25569e+04    1.11742e+03   -2.82181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49542e+03    1.03707e+05    2.78800e+05   -1.71682e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22682e+04   -1.73016e+06    3.49772e+05   -1.38039e+06   -1.25300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13907e+02   -2.11473e+02    6.42967e+00    4.00253e-06

           Step           Time
       19135000    38270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67636e+03    1.82632e+04    1.24147e+04    1.07925e+03   -2.91163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57161e+03    1.03711e+05    2.79347e+05   -1.71537e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20968e+04   -1.73021e+06    3.50340e+05   -1.37987e+06   -1.25297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14417e+02   -2.11115e+02    5.18042e+00    4.16013e-06

           Step           Time
       19140000    38280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50828e+03    1.80783e+04    1.26707e+04    1.12244e+03   -2.93176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54207e+03    1.04268e+05    2.79990e+05   -1.71652e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21677e+04   -1.73034e+06    3.49723e+05   -1.38062e+06   -1.25293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13863e+02   -2.11398e+02    1.60368e+01    4.17988e-06

           Step           Time
       19145000    38290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59125e+03    1.85934e+04    1.22896e+04    1.07752e+03   -3.00451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40721e+03    1.04206e+05    2.78750e+05   -1.71520e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17889e+04   -1.73002e+06    3.48229e+05   -1.38179e+06   -1.25290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.11073e+02   -8.12619e+01    4.02192e-06

           Step           Time
       19150000    38300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67716e+03    1.87977e+04    1.22472e+04    1.04113e+03   -2.75526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45428e+03    1.03396e+05    2.80011e+05   -1.71411e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22254e+04   -1.72835e+06    3.48370e+05   -1.37998e+06   -1.25283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.10806e+02    3.95583e+01    3.96775e-06

           Step           Time
       19155000    38310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60991e+03    1.81213e+04    1.24743e+04    1.10618e+03   -2.95580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54094e+03    1.04247e+05    2.78706e+05   -1.71539e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21564e+04   -1.73038e+06    3.49747e+05   -1.38063e+06   -1.25285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13884e+02   -2.11120e+02   -3.55260e+01    4.08184e-06

           Step           Time
       19160000    38320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61587e+03    1.82916e+04    1.24864e+04    1.10454e+03   -2.80937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46535e+03    1.03688e+05    2.79321e+05   -1.71811e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21482e+04   -1.72767e+06    3.49678e+05   -1.37799e+06   -1.25282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11789e+02    4.28104e+01    4.08400e-06

           Step           Time
       19165000    38330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64223e+03    1.82605e+04    1.25792e+04    1.08081e+03   -2.83095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54003e+03    1.03810e+05    2.81320e+05   -1.71668e+04   -2.15174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20810e+04   -1.73043e+06    3.48839e+05   -1.38159e+06   -1.25276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11437e+02    4.28218e+01    4.06087e-06

           Step           Time
       19170000    38340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52860e+03    1.82098e+04    1.25044e+04    1.06840e+03   -2.88858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65383e+03    1.04247e+05    2.79365e+05   -1.71684e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20279e+04   -1.73052e+06    3.49378e+05   -1.38114e+06   -1.25273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11478e+02    2.66757e+01    4.04871e-06

           Step           Time
       19175000    38350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60613e+03    1.81532e+04    1.24468e+04    1.14943e+03   -2.89080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53941e+03    1.04242e+05    2.82057e+05   -1.71884e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22231e+04   -1.72949e+06    3.47764e+05   -1.38173e+06   -1.25269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.11970e+02    9.55401e+01    4.05335e-06

           Step           Time
       19180000    38360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51431e+03    1.85260e+04    1.23724e+04    1.11573e+03   -2.90470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54045e+03    1.04555e+05    2.79599e+05   -1.71132e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22060e+04   -1.72829e+06    3.51079e+05   -1.37721e+06   -1.25265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15080e+02   -2.10122e+02    2.51913e+01    4.08933e-06

           Step           Time
       19185000    38370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24729e+03    1.84629e+04    1.23211e+04    1.07809e+03   -2.85354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63991e+03    1.04429e+05    2.79572e+05   -1.71251e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22410e+04   -1.73042e+06    3.48235e+05   -1.38219e+06   -1.25262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.10412e+02    3.98433e+01    4.21288e-06

           Step           Time
       19190000    38380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61511e+03    1.82291e+04    1.23657e+04    1.13778e+03   -2.90691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54205e+03    1.04179e+05    2.78894e+05   -1.71429e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20312e+04   -1.73024e+06    3.48516e+05   -1.38172e+06   -1.25261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.10850e+02   -9.59151e+01    4.12833e-06

           Step           Time
       19195000    38390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77267e+03    1.79755e+04    1.23238e+04    1.07309e+03   -2.93376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52367e+03    1.04198e+05    2.77206e+05   -1.71401e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20217e+04   -1.72997e+06    3.49216e+05   -1.38075e+06   -1.25261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10780e+02   -9.06420e+01    4.10824e-06

           Step           Time
       19200000    38400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40767e+03    1.82037e+04    1.23003e+04    1.09543e+03   -2.91094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49345e+03    1.03537e+05    2.77603e+05   -1.70958e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20079e+04   -1.73151e+06    3.47472e+05   -1.38404e+06   -1.25255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11842e+02   -2.09694e+02   -1.80423e+02    3.98139e-06

           Step           Time
       19205000    38410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49303e+03    1.79930e+04    1.23164e+04    1.08717e+03   -2.89949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46165e+03    1.04121e+05    2.80221e+05   -1.71332e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23801e+04   -1.72994e+06    3.48034e+05   -1.38190e+06   -1.25254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.10613e+02   -2.74469e+01    3.98732e-06

           Step           Time
       19210000    38420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41481e+03    1.82250e+04    1.23424e+04    1.09281e+03   -2.81715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72156e+03    1.04243e+05    2.82851e+05   -1.72001e+04   -2.15477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20062e+04   -1.73189e+06    3.48488e+05   -1.38340e+06   -1.25248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.12259e+02    2.23566e+02    3.97088e-06

           Step           Time
       19215000    38430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57196e+03    1.85843e+04    1.23464e+04    1.13499e+03   -2.84983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41997e+03    1.04150e+05    2.78800e+05   -1.71860e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19347e+04   -1.73134e+06    3.47678e+05   -1.38367e+06   -1.25244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11911e+02   -8.16484e+01    3.85154e-06

           Step           Time
       19220000    38440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51639e+03    1.83696e+04    1.23700e+04    1.12240e+03   -2.81348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53123e+03    1.03748e+05    2.76999e+05   -1.71176e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21102e+04   -1.72821e+06    3.51618e+05   -1.37659e+06   -1.25245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15563e+02   -2.10228e+02   -8.44730e+01    4.05540e-06

           Step           Time
       19225000    38450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53602e+03    1.83205e+04    1.26037e+04    1.04928e+03   -2.84505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43159e+03    1.03872e+05    2.82182e+05   -1.71874e+04   -2.15284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19736e+04   -1.73090e+06    3.48076e+05   -1.38283e+06   -1.25240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.11945e+02    4.28247e+01    4.09065e-06

           Step           Time
       19230000    38460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61047e+03    1.83993e+04    1.23914e+04    1.15354e+03   -2.88162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45769e+03    1.03579e+05    2.78281e+05   -1.71379e+04   -2.14713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20485e+04   -1.72923e+06    3.49862e+05   -1.37936e+06   -1.25236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.10726e+02   -6.44078e+01    4.05521e-06

           Step           Time
       19235000    38470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41000e+03    1.84680e+04    1.22022e+04    1.12236e+03   -2.73264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61436e+03    1.04206e+05    2.79598e+05   -1.71642e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20885e+04   -1.72988e+06    3.48323e+05   -1.38155e+06   -1.25232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.11375e+02    8.80769e+01    4.08230e-06

           Step           Time
       19240000    38480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61270e+03    1.84566e+04    1.24126e+04    1.13798e+03   -2.91428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40984e+03    1.03552e+05    2.78601e+05   -1.71525e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21582e+04   -1.73015e+06    3.48148e+05   -1.38200e+06   -1.25230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.11087e+02   -9.64078e+01    3.91986e-06

           Step           Time
       19245000    38490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65059e+03    1.79724e+04    1.26739e+04    1.22516e+03   -2.92533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36137e+03    1.03565e+05    2.76912e+05   -1.71689e+04   -2.14485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21005e+04   -1.72848e+06    3.49010e+05   -1.37947e+06   -1.25233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11489e+02   -8.09079e+01    4.04092e-06

           Step           Time
       19250000    38500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80898e+03    1.81033e+04    1.25119e+04    1.13370e+03   -2.91092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52978e+03    1.03891e+05    2.80202e+05   -1.72018e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18440e+04   -1.73014e+06    3.47942e+05   -1.38219e+06   -1.25217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.12299e+02    5.56188e+01    3.98617e-06

           Step           Time
       19255000    38510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61761e+03    1.81987e+04    1.25206e+04    1.02841e+03   -2.81649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56099e+03    1.03782e+05    2.77055e+05   -1.71545e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20827e+04   -1.73089e+06    3.48848e+05   -1.38204e+06   -1.25215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.11136e+02   -6.52309e+01    4.04866e-06

           Step           Time
       19260000    38520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65486e+03    1.84656e+04    1.23436e+04    1.07933e+03   -2.92236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49053e+03    1.04171e+05    2.78398e+05   -1.71850e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21418e+04   -1.73194e+06    3.49472e+05   -1.38247e+06   -1.25213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.11885e+02   -5.31741e+01    3.98078e-06

           Step           Time
       19265000    38530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75299e+03    1.83177e+04    1.24623e+04    1.07059e+03   -2.93512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46255e+03    1.04004e+05    2.78323e+05   -1.71579e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21027e+04   -1.72944e+06    3.50318e+05   -1.37913e+06   -1.25213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14397e+02   -2.11219e+02   -2.73461e+01    4.15873e-06

           Step           Time
       19270000    38540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39477e+03    1.76668e+04    1.23687e+04    1.08993e+03   -2.87704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56243e+03    1.04508e+05    2.78503e+05   -1.71813e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19323e+04   -1.73155e+06    3.46000e+05   -1.38555e+06   -1.25209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10521e+02   -2.11796e+02   -4.46324e+01    4.06350e-06

           Step           Time
       19275000    38550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34914e+03    1.81616e+04    1.24742e+04    1.07057e+03   -2.93951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68623e+03    1.04610e+05    2.78595e+05   -1.70947e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.72941e+06    3.50479e+05   -1.37893e+06   -1.25207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14541e+02   -2.09669e+02    1.33733e+01    3.99132e-06

           Step           Time
       19280000    38560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61865e+03    1.82409e+04    1.23267e+04    1.06659e+03   -2.88234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49683e+03    1.04038e+05    2.78968e+05   -1.71570e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21445e+04   -1.73114e+06    3.48050e+05   -1.38309e+06   -1.25203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11196e+02   -7.74426e+01    4.06848e-06

           Step           Time
       19285000    38570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58805e+03    1.83248e+04    1.25145e+04    1.05758e+03   -2.99539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44349e+03    1.03982e+05    2.81956e+05   -1.71445e+04   -2.15288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22662e+04   -1.73089e+06    3.48353e+05   -1.38254e+06   -1.25198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.10889e+02    1.05703e+02    3.99615e-06

           Step           Time
       19290000    38580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25802e+03    1.86619e+04    1.24542e+04    1.13237e+03   -2.83313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57935e+03    1.04398e+05    2.81761e+05   -1.71317e+04   -2.15276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22564e+04   -1.73022e+06    3.48600e+05   -1.38162e+06   -1.25193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.10576e+02    1.17435e+02    4.05554e-06

           Step           Time
       19295000    38590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46350e+03    1.80731e+04    1.25010e+04    1.07296e+03   -2.76339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55590e+03    1.04108e+05    2.77016e+05   -1.71544e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20650e+04   -1.72884e+06    3.50101e+05   -1.37874e+06   -1.25197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14202e+02   -2.11132e+02   -7.04346e+01    4.32979e-06

           Step           Time
       19300000    38600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54862e+03    1.81884e+04    1.24556e+04    1.13731e+03   -2.95297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49063e+03    1.04293e+05    2.78520e+05   -1.71684e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20103e+04   -1.73071e+06    3.48389e+05   -1.38232e+06   -1.25190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.11477e+02   -7.19123e+01    4.02717e-06

           Step           Time
       19305000    38610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42388e+03    1.82133e+04    1.24691e+04    1.13643e+03   -2.90224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58935e+03    1.04491e+05    2.79130e+05   -1.71906e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20614e+04   -1.73122e+06    3.47760e+05   -1.38346e+06   -1.25190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12101e+02   -2.12024e+02    8.69773e+01    3.99969e-06

           Step           Time
       19310000    38620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51761e+03    1.83097e+04    1.25872e+04    1.10879e+03   -2.74186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51186e+03    1.03780e+05    2.79610e+05   -1.71478e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.73033e+06    3.47916e+05   -1.38242e+06   -1.25185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.10971e+02   -2.53345e+01    4.08405e-06

           Step           Time
       19315000    38630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85378e+03    1.85355e+04    1.25074e+04    1.14638e+03   -2.86945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42738e+03    1.03789e+05    2.78395e+05   -1.71676e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20894e+04   -1.73001e+06    3.51266e+05   -1.37874e+06   -1.25184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15247e+02   -2.11457e+02   -1.67785e+01    4.09374e-06

           Step           Time
       19320000    38640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63027e+03    1.82604e+04    1.22114e+04    1.09717e+03   -2.78086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65965e+03    1.03700e+05    2.75642e+05   -1.71572e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21448e+04   -1.72912e+06    3.49716e+05   -1.37940e+06   -1.25183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.11201e+02   -6.39309e+01    4.15485e-06

           Step           Time
       19325000    38650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49303e+03    1.82849e+04    1.23030e+04    1.05039e+03   -2.83966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49682e+03    1.04764e+05    2.81370e+05   -1.71829e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21628e+04   -1.72870e+06    3.46850e+05   -1.38185e+06   -1.25173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11284e+02   -2.11835e+02    1.13951e+02    3.93435e-06

           Step           Time
       19330000    38660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84222e+03    1.80546e+04    1.21887e+04    1.08434e+03   -2.83380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38381e+03    1.04200e+05    2.80544e+05   -1.71743e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20889e+04   -1.73151e+06    3.48748e+05   -1.38276e+06   -1.25175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11622e+02   -3.62482e+01    4.10858e-06

           Step           Time
       19335000    38670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82833e+03    1.84012e+04    1.23733e+04    1.07977e+03   -2.78544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42486e+03    1.04369e+05    2.77192e+05   -1.71746e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19819e+04   -1.72870e+06    3.51120e+05   -1.37758e+06   -1.25168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15116e+02   -2.11629e+02   -9.40707e+01    4.23441e-06

           Step           Time
       19340000    38680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62318e+03    1.83839e+04    1.23225e+04    1.08152e+03   -2.94345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38599e+03    1.04363e+05    2.80107e+05   -1.71889e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.73083e+06    3.47116e+05   -1.38371e+06   -1.25163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11523e+02   -2.11982e+02    7.15881e+01    4.19051e-06

           Step           Time
       19345000    38690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49411e+03    1.80879e+04    1.22182e+04    1.11363e+03   -2.78161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52932e+03    1.04305e+05    2.77449e+05   -1.71831e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19837e+04   -1.73318e+06    3.48832e+05   -1.38435e+06   -1.25160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11838e+02   -7.97530e+01    4.12722e-06

           Step           Time
       19350000    38700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57274e+03    1.84994e+04    1.23052e+04    1.08349e+03   -2.81911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43569e+03    1.03930e+05    2.78421e+05   -1.71630e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19713e+04   -1.73074e+06    3.49557e+05   -1.38118e+06   -1.25157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.11345e+02   -7.88940e+01    4.00366e-06

           Step           Time
       19355000    38710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73859e+03    1.81361e+04    1.24524e+04    1.06213e+03   -2.81686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56412e+03    1.03995e+05    2.77802e+05   -1.71691e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21085e+04   -1.73011e+06    3.51529e+05   -1.37858e+06   -1.25158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15484e+02   -2.11494e+02   -7.59490e+01    4.19484e-06

           Step           Time
       19360000    38720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68500e+03    1.79848e+04    1.23635e+04    1.15977e+03   -2.91514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43272e+03    1.04036e+05    2.78533e+05   -1.71669e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21186e+04   -1.73023e+06    3.48804e+05   -1.38143e+06   -1.25155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.11441e+02   -5.95600e+01    4.07699e-06

           Step           Time
       19365000    38730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60925e+03    1.84033e+04    1.26274e+04    1.11431e+03   -2.93999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43750e+03    1.04249e+05    2.77893e+05   -1.71692e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21393e+04   -1.72804e+06    3.48314e+05   -1.37973e+06   -1.25150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.11498e+02   -6.04364e+01    4.02566e-06

           Step           Time
       19370000    38740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54183e+03    1.81680e+04    1.22983e+04    1.05848e+03   -2.86992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36772e+03    1.04189e+05    2.79991e+05   -1.71745e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21075e+04   -1.73138e+06    3.48254e+05   -1.38313e+06   -1.25148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11626e+02    2.91205e-01    4.14544e-06

           Step           Time
       19375000    38750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48157e+03    1.84602e+04    1.22855e+04    1.16927e+03   -2.87669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33612e+03    1.04575e+05    2.81354e+05   -1.71486e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20914e+04   -1.73004e+06    3.47462e+05   -1.38257e+06   -1.25143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11834e+02   -2.10989e+02    2.40491e+01    4.04963e-06

           Step           Time
       19380000    38760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56281e+03    1.83926e+04    1.25922e+04    1.11618e+03   -2.94958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45121e+03    1.04283e+05    2.79700e+05   -1.71185e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22218e+04   -1.72787e+06    3.48890e+05   -1.37898e+06   -1.25138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10251e+02    6.14440e+00    3.91909e-06

           Step           Time
       19385000    38770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55910e+03    1.82255e+04    1.24164e+04    1.09157e+03   -2.88461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55489e+03    1.04327e+05    2.79842e+05   -1.71887e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20170e+04   -1.72974e+06    3.47832e+05   -1.38191e+06   -1.25135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.11976e+02    7.52382e+01    4.05280e-06

           Step           Time
       19390000    38780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74339e+03    1.84485e+04    1.20825e+04    1.13859e+03   -2.85225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53189e+03    1.04053e+05    2.79635e+05   -1.71578e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19156e+04   -1.72806e+06    3.49101e+05   -1.37896e+06   -1.25131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11217e+02    4.49288e+01    4.09660e-06

           Step           Time
       19395000    38790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49383e+03    1.81939e+04    1.22401e+04    1.08539e+03   -2.83219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50913e+03    1.04491e+05    2.76960e+05   -1.71536e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21150e+04   -1.72984e+06    3.50981e+05   -1.37886e+06   -1.25127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14992e+02   -2.11113e+02   -5.37425e+01    4.14823e-06

           Step           Time
       19400000    38800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40913e+03    1.81440e+04    1.24019e+04    1.13260e+03   -2.82564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49016e+03    1.04741e+05    2.79413e+05   -1.71651e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22542e+04   -1.72947e+06    3.47755e+05   -1.38171e+06   -1.25123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.11395e+02    2.33528e+01    4.11370e-06

           Step           Time
       19405000    38810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47163e+03    1.81917e+04    1.22910e+04    1.08335e+03   -2.86114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53459e+03    1.04365e+05    2.79123e+05   -1.71709e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19271e+04   -1.73036e+06    3.49432e+05   -1.38092e+06   -1.25122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.11537e+02    3.11042e+00    4.16505e-06

           Step           Time
       19410000    38820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51940e+03    1.82179e+04    1.21960e+04    1.10972e+03   -2.81268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42555e+03    1.04210e+05    2.78259e+05   -1.71518e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20495e+04   -1.73289e+06    3.47380e+05   -1.38551e+06   -1.25114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.11069e+02   -1.03047e+02    4.03041e-06

           Step           Time
       19415000    38830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76462e+03    1.79559e+04    1.25058e+04    1.05135e+03   -2.87448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54232e+03    1.04305e+05    2.79154e+05   -1.71258e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21664e+04   -1.72928e+06    3.48598e+05   -1.38068e+06   -1.25109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10430e+02   -5.99063e+01    3.96949e-06

           Step           Time
       19420000    38840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48188e+03    1.82828e+04    1.23418e+04    1.00654e+03   -2.90449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47337e+03    1.04078e+05    2.79415e+05   -1.71646e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20890e+04   -1.72920e+06    3.48777e+05   -1.38042e+06   -1.25109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.11384e+02    6.46958e+01    4.22529e-06

           Step           Time
       19425000    38850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65654e+03    1.84971e+04    1.24969e+04    1.08934e+03   -3.00447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33903e+03    1.04519e+05    2.82620e+05   -1.71981e+04   -2.15446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22051e+04   -1.73124e+06    3.50376e+05   -1.38087e+06   -1.25102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14449e+02   -2.12208e+02    1.31018e+02    4.13648e-06

           Step           Time
       19430000    38860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69638e+03    1.82192e+04    1.24911e+04    1.10473e+03   -2.89570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56202e+03    1.04425e+05    2.76636e+05   -1.71504e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20766e+04   -1.72788e+06    3.50089e+05   -1.37779e+06   -1.25102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14191e+02   -2.11035e+02    1.57322e+01    4.05623e-06

           Step           Time
       19435000    38870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46443e+03    1.80490e+04    1.25130e+04    1.08817e+03   -2.88710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57482e+03    1.04512e+05    2.81588e+05   -1.71813e+04   -2.15316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22374e+04   -1.73120e+06    3.50186e+05   -1.38101e+06   -1.25099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14278e+02   -2.11795e+02    1.41951e+02    4.12531e-06

           Step           Time
       19440000    38880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49020e+03    1.86516e+04    1.25186e+04    1.12340e+03   -2.95032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59596e+03    1.04151e+05    2.76946e+05   -1.71486e+04   -2.14490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22160e+04   -1.72731e+06    3.49398e+05   -1.37791e+06   -1.25095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10990e+02   -7.35399e+01    4.10400e-06

           Step           Time
       19445000    38890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67753e+03    1.82875e+04    1.23665e+04    1.07243e+03   -2.77023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47325e+03    1.04066e+05    2.80800e+05   -1.71306e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21002e+04   -1.72907e+06    3.46876e+05   -1.38219e+06   -1.25089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.10549e+02    3.31976e+00    4.13676e-06

           Step           Time
       19450000    38900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61668e+03    1.81548e+04    1.23893e+04    1.11270e+03   -2.76112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45024e+03    1.04563e+05    2.79200e+05   -1.71380e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22408e+04   -1.72995e+06    3.50391e+05   -1.37956e+06   -1.25091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14462e+02   -2.10731e+02    7.80467e+00    4.32667e-06

           Step           Time
       19455000    38910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48538e+03    1.81257e+04    1.23647e+04    1.14894e+03   -2.73869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62028e+03    1.04543e+05    2.78038e+05   -1.71460e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20888e+04   -1.72934e+06    3.47841e+05   -1.38150e+06   -1.25086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.10927e+02   -1.34313e+01    4.20810e-06

           Step           Time
       19460000    38920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50179e+03    1.84046e+04    1.25015e+04    1.22910e+03   -2.92594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54287e+03    1.04437e+05    2.77547e+05   -1.71530e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20297e+04   -1.72888e+06    3.50481e+05   -1.37840e+06   -1.25081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14543e+02   -2.11099e+02   -2.12271e+01    3.96642e-06

           Step           Time
       19465000    38930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48009e+03    1.83130e+04    1.23851e+04    1.14058e+03   -2.90306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56074e+03    1.04522e+05    2.77519e+05   -1.71387e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21614e+04   -1.73024e+06    3.49148e+05   -1.38110e+06   -1.25077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.10747e+02   -1.36785e+02    4.13958e-06

           Step           Time
       19470000    38940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38906e+03    1.83608e+04    1.24593e+04    1.17801e+03   -2.87575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42631e+03    1.04682e+05    2.76324e+05   -1.71386e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19992e+04   -1.72855e+06    3.49267e+05   -1.37929e+06   -1.25077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.10744e+02   -1.34396e+02    4.11528e-06

           Step           Time
       19475000    38950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48652e+03    1.83710e+04    1.25137e+04    1.03546e+03   -2.88646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52226e+03    1.04411e+05    2.77807e+05   -1.71958e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20322e+04   -1.72979e+06    3.49804e+05   -1.37998e+06   -1.25075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.12152e+02    2.90736e+01    4.08481e-06

           Step           Time
       19480000    38960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61122e+03    1.87693e+04    1.22016e+04    9.88887e+02   -2.77017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46579e+03    1.04124e+05    2.81400e+05   -1.71698e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20074e+04   -1.72908e+06    3.49189e+05   -1.37990e+06   -1.25066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11512e+02    8.89079e+01    4.09344e-06

           Step           Time
       19485000    38970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40065e+03    1.80992e+04    1.25368e+04    1.20672e+03   -2.88649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52312e+03    1.04115e+05    2.80629e+05   -1.71777e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20994e+04   -1.72954e+06    3.49652e+05   -1.37989e+06   -1.25066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.11706e+02    9.49714e+01    4.18040e-06

           Step           Time
       19490000    38980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51413e+03    1.84097e+04    1.26305e+04    1.14036e+03   -2.88903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52133e+03    1.04223e+05    2.79378e+05   -1.71453e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20928e+04   -1.72722e+06    3.48444e+05   -1.37877e+06   -1.25065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.10910e+02    8.64843e+01    4.37417e-06

           Step           Time
       19495000    38990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62012e+03    1.79332e+04    1.24730e+04    1.12954e+03   -2.90786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34381e+03    1.03870e+05    2.79999e+05   -1.71684e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21026e+04   -1.73210e+06    3.46597e+05   -1.38550e+06   -1.25061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11057e+02   -2.11477e+02   -7.97698e+01    4.03427e-06

           Step           Time
       19500000    39000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44905e+03    1.85517e+04    1.23899e+04    1.14767e+03   -2.84985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52851e+03    1.04098e+05    2.78325e+05   -1.71750e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19835e+04   -1.73047e+06    3.48713e+05   -1.38176e+06   -1.25058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.11639e+02   -1.34246e+01    4.22520e-06

           Step           Time
       19505000    39010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47413e+03    1.84959e+04    1.23052e+04    1.05803e+03   -2.96725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51100e+03    1.04095e+05    2.80488e+05   -1.70857e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20689e+04   -1.72862e+06    3.49404e+05   -1.37921e+06   -1.25055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.09448e+02    4.00314e+01    4.06433e-06

           Step           Time
       19510000    39020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55492e+03    1.84503e+04    1.24480e+04    1.08942e+03   -2.90964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45090e+03    1.03957e+05    2.78365e+05   -1.71539e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20290e+04   -1.73092e+06    3.48242e+05   -1.38268e+06   -1.25052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.11122e+02   -6.57255e+01    4.04782e-06

           Step           Time
       19515000    39030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36619e+03    1.80333e+04    1.25487e+04    1.06720e+03   -2.93521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34036e+03    1.04155e+05    2.77140e+05   -1.71902e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21299e+04   -1.73184e+06    3.47988e+05   -1.38385e+06   -1.25056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.12015e+02   -8.52357e+01    4.28602e-06

           Step           Time
       19520000    39040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40093e+03    1.80710e+04    1.24577e+04    9.73467e+02   -2.95088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48073e+03    1.04133e+05    2.80835e+05   -1.71636e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21304e+04   -1.73106e+06    3.47510e+05   -1.38355e+06   -1.25045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.11359e+02    5.28332e+01    3.97722e-06

           Step           Time
       19525000    39050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51915e+03    1.82396e+04    1.25146e+04    1.05305e+03   -3.03439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43412e+03    1.04102e+05    2.77195e+05   -1.71548e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22268e+04   -1.72939e+06    3.49200e+05   -1.38019e+06   -1.25049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11143e+02   -8.88519e+01    4.22438e-06

           Step           Time
       19530000    39060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65068e+03    1.85978e+04    1.23654e+04    1.08022e+03   -2.82391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41829e+03    1.04074e+05    2.78805e+05   -1.71678e+04   -2.14476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21583e+04   -1.72561e+06    3.49240e+05   -1.37637e+06   -1.25040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11464e+02    8.18132e+01    4.18257e-06

           Step           Time
       19535000    39070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62076e+03    1.85280e+04    1.23666e+04    1.07747e+03   -2.90938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61570e+03    1.04065e+05    2.79489e+05   -1.71359e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23250e+04   -1.72767e+06    3.50085e+05   -1.37759e+06   -1.25036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14187e+02   -2.10678e+02   -1.08381e+01    4.13995e-06

           Step           Time
       19540000    39080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45202e+03    1.83832e+04    1.22867e+04    1.12087e+03   -2.87216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55585e+03    1.04152e+05    2.80401e+05   -1.71461e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22979e+04   -1.72877e+06    3.49747e+05   -1.37902e+06   -1.25039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13884e+02   -2.10930e+02    8.21568e+01    4.14796e-06

           Step           Time
       19545000    39090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52868e+03    1.81861e+04    1.23404e+04    1.05228e+03   -2.89696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52459e+03    1.03937e+05    2.78815e+05   -1.71834e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22093e+04   -1.73056e+06    3.49229e+05   -1.38133e+06   -1.25037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11846e+02   -3.81942e+01    4.09647e-06

           Step           Time
       19550000    39100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49444e+03    1.81505e+04    1.25400e+04    1.10318e+03   -2.80399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61259e+03    1.03933e+05    2.78689e+05   -1.71567e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21215e+04   -1.72830e+06    3.48370e+05   -1.37993e+06   -1.25031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11190e+02    6.57965e+01    4.09945e-06

           Step           Time
       19555000    39110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56132e+03    1.80212e+04    1.22711e+04    1.10869e+03   -2.91126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55350e+03    1.04034e+05    2.78226e+05   -1.71486e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19162e+04   -1.73255e+06    3.49298e+05   -1.38325e+06   -1.25033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.10990e+02   -9.07851e+01    4.20290e-06

           Step           Time
       19560000    39120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63104e+03    1.82729e+04    1.22745e+04    1.11414e+03   -2.84807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50041e+03    1.04059e+05    2.79648e+05   -1.71784e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20590e+04   -1.73107e+06    3.48734e+05   -1.38234e+06   -1.25027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.11723e+02    7.35371e+00    4.07249e-06

           Step           Time
       19565000    39130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40254e+03    1.86848e+04    1.23276e+04    1.06687e+03   -2.88437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38625e+03    1.03906e+05    2.80880e+05   -1.72256e+04   -2.15316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21033e+04   -1.73251e+06    3.48427e+05   -1.38408e+06   -1.25024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.12887e+02    6.59040e+01    3.94879e-06

           Step           Time
       19570000    39140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59487e+03    1.85095e+04    1.25839e+04    1.14337e+03   -2.91283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49855e+03    1.03755e+05    2.77604e+05   -1.71715e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20679e+04   -1.73004e+06    3.48751e+05   -1.38129e+06   -1.25019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11553e+02   -8.08975e+00    3.96852e-06

           Step           Time
       19575000    39150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23935e+03    1.85374e+04    1.23037e+04    1.04500e+03   -2.89276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60893e+03    1.03732e+05    2.78211e+05   -1.71823e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20825e+04   -1.73066e+06    3.49943e+05   -1.38071e+06   -1.25015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14061e+02   -2.11819e+02    8.55842e+01    4.29482e-06

           Step           Time
       19580000    39160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46252e+03    1.84659e+04    1.23612e+04    1.06170e+03   -2.88736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49203e+03    1.03656e+05    2.77056e+05   -1.71534e+04   -2.14557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21013e+04   -1.72896e+06    3.47304e+05   -1.38165e+06   -1.25009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11692e+02   -2.11109e+02   -9.75336e+01    4.11964e-06

           Step           Time
       19585000    39170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46824e+03    1.83009e+04    1.23333e+04    1.11375e+03   -2.86325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43373e+03    1.03820e+05    2.83028e+05   -1.72003e+04   -2.15487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21170e+04   -1.73232e+06    3.48220e+05   -1.38410e+06   -1.25011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.12262e+02    1.76112e+02    4.06255e-06

           Step           Time
       19590000    39180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77672e+03    1.86509e+04    1.25674e+04    1.09044e+03   -2.95930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45771e+03    1.03542e+05    2.78365e+05   -1.70972e+04   -2.14539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22563e+04   -1.72674e+06    3.50549e+05   -1.37619e+06   -1.25006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.09728e+02   -4.24793e-01    4.10488e-06

           Step           Time
       19595000    39190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42078e+03    1.82373e+04    1.24535e+04    1.12171e+03   -2.96683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56020e+03    1.04199e+05    2.79659e+05   -1.71816e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22442e+04   -1.72998e+06    3.49232e+05   -1.38075e+06   -1.25004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.11802e+02   -1.21917e+00    4.02267e-06

           Step           Time
       19600000    39200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50674e+03    1.80665e+04    1.24758e+04    1.12018e+03   -2.95303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55024e+03    1.04350e+05    2.80523e+05   -1.71529e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20337e+04   -1.73150e+06    3.50179e+05   -1.38132e+06   -1.24996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14272e+02   -2.11097e+02    3.04149e+00    4.12975e-06

           Step           Time
       19605000    39210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69932e+03    1.83115e+04    1.22907e+04    1.06842e+03   -2.87029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45170e+03    1.04272e+05    2.79369e+05   -1.71676e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19889e+04   -1.73028e+06    3.47444e+05   -1.38283e+06   -1.24990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11818e+02   -2.11457e+02   -2.92631e+01    3.97852e-06

           Step           Time
       19610000    39220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38988e+03    1.84552e+04    1.23575e+04    1.15381e+03   -2.86792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61815e+03    1.03984e+05    2.78098e+05   -1.72159e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20267e+04   -1.73245e+06    3.49091e+05   -1.38336e+06   -1.24986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.12648e+02    5.01658e+00    4.14200e-06

           Step           Time
       19615000    39230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63317e+03    1.83082e+04    1.23787e+04    1.02863e+03   -2.91987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55025e+03    1.03319e+05    2.78561e+05   -1.71340e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20995e+04   -1.73048e+06    3.48104e+05   -1.38238e+06   -1.24984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10631e+02   -7.50407e+01    4.09523e-06

           Step           Time
       19620000    39240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63965e+03    1.81331e+04    1.23938e+04    1.12243e+03   -2.92298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36296e+03    1.03525e+05    2.78634e+05   -1.71524e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20465e+04   -1.73138e+06    3.49313e+05   -1.38207e+06   -1.24983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.11083e+02   -8.39193e+01    4.05833e-06

           Step           Time
       19625000    39250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50114e+03    1.82765e+04    1.24806e+04    1.10477e+03   -2.90231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51010e+03    1.04154e+05    2.80498e+05   -1.71996e+04   -2.15141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20151e+04   -1.73098e+06    3.48861e+05   -1.38212e+06   -1.24978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.12245e+02    8.52103e+01    4.08284e-06

           Step           Time
       19630000    39260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60526e+03    1.82033e+04    1.24771e+04    1.03962e+03   -2.85318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54280e+03    1.03786e+05    2.79068e+05   -1.71327e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22990e+04   -1.72855e+06    3.48233e+05   -1.38031e+06   -1.24976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10599e+02    5.91550e+00    4.14065e-06

           Step           Time
       19635000    39270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76082e+03    1.84808e+04    1.25166e+04    1.20121e+03   -2.93356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50010e+03    1.03705e+05    2.77014e+05   -1.71565e+04   -2.14521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22458e+04   -1.72788e+06    3.50359e+05   -1.37752e+06   -1.24976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14433e+02   -2.11184e+02   -5.05552e+01    4.10952e-06

           Step           Time
       19640000    39280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64534e+03    1.83833e+04    1.24766e+04    1.05928e+03   -2.94438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50966e+03    1.03821e+05    2.81272e+05   -1.72222e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22611e+04   -1.72986e+06    3.50392e+05   -1.37946e+06   -1.24975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14463e+02   -2.12803e+02    1.40275e+02    4.16172e-06

Writing checkpoint, step 19644900 at Wed Dec 13 22:44:24 2023


           Step           Time
       19645000    39290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64146e+03    1.87982e+04    1.22996e+04    1.02390e+03   -2.89412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40539e+03    1.03850e+05    2.79206e+05   -1.71452e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20996e+04   -1.72918e+06    3.49853e+05   -1.37932e+06   -1.24971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.10906e+02   -2.00889e+01    4.18335e-06

           Step           Time
       19650000    39300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29299e+03    1.82667e+04    1.24692e+04    1.10596e+03   -2.98291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44188e+03    1.04360e+05    2.79167e+05   -1.71427e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21673e+04   -1.73276e+06    3.47916e+05   -1.38484e+06   -1.24967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.10844e+02   -9.76462e+01    4.02448e-06

           Step           Time
       19655000    39310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52533e+03    1.84513e+04    1.25451e+04    1.10963e+03   -2.91406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60037e+03    1.03960e+05    2.80749e+05   -1.72044e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21418e+04   -1.72858e+06    3.49151e+05   -1.37943e+06   -1.24965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.12364e+02    1.71825e+02    4.07835e-06

           Step           Time
       19660000    39320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57197e+03    1.83360e+04    1.25944e+04    1.11330e+03   -3.00925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52226e+03    1.03777e+05    2.79807e+05   -1.71046e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21249e+04   -1.72894e+06    3.46734e+05   -1.38221e+06   -1.24961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11180e+02   -2.09909e+02   -5.44550e+01    4.08874e-06

           Step           Time
       19665000    39330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68092e+03    1.84778e+04    1.23995e+04    1.07651e+03   -2.93608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41026e+03    1.03709e+05    2.78599e+05   -1.71450e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19793e+04   -1.72988e+06    3.48906e+05   -1.38097e+06   -1.24955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.10901e+02   -6.91926e+01    4.12161e-06

           Step           Time
       19670000    39340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44118e+03    1.80979e+04    1.24137e+04    1.05332e+03   -2.90049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58360e+03    1.03962e+05    2.76997e+05   -1.71521e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21659e+04   -1.73138e+06    3.49481e+05   -1.38190e+06   -1.24959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.11077e+02   -7.40087e+01    4.15958e-06

           Step           Time
       19675000    39350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70047e+03    1.80545e+04    1.23175e+04    1.07011e+03   -2.89153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57106e+03    1.03390e+05    2.78696e+05   -1.72004e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21546e+04   -1.73118e+06    3.47523e+05   -1.38366e+06   -1.24952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11889e+02   -2.12265e+02    9.59560e+00    4.10723e-06

           Step           Time
       19680000    39360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80429e+03    1.81390e+04    1.23909e+04    1.06759e+03   -2.94683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50144e+03    1.04006e+05    2.81157e+05   -1.71538e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23352e+04   -1.72940e+06    3.48832e+05   -1.38056e+06   -1.24948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11118e+02    1.23478e+01    4.04288e-06

           Step           Time
       19685000    39370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63891e+03    1.85318e+04    1.24788e+04    1.05562e+03   -2.93593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42234e+03    1.04145e+05    2.80222e+05   -1.71317e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19410e+04   -1.73119e+06    3.48822e+05   -1.38237e+06   -1.24945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10576e+02   -6.05182e+00    4.05356e-06

           Step           Time
       19690000    39380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39946e+03    1.82348e+04    1.24229e+04    1.19305e+03   -2.84326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50519e+03    1.04222e+05    2.77277e+05   -1.71517e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20000e+04   -1.73157e+06    3.50124e+05   -1.38145e+06   -1.24942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14222e+02   -2.11066e+02   -7.85179e+01    4.23658e-06

           Step           Time
       19695000    39390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70890e+03    1.82105e+04    1.21761e+04    1.09887e+03   -2.75364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38276e+03    1.03877e+05    2.79500e+05   -1.72148e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19378e+04   -1.73234e+06    3.49076e+05   -1.38327e+06   -1.24934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.12620e+02   -3.28428e+01    3.91409e-06

           Step           Time
       19700000    39400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80545e+03    1.85966e+04    1.23450e+04    1.04163e+03   -2.90648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47522e+03    1.03981e+05    2.78506e+05   -1.71758e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72912e+06    3.49569e+05   -1.37955e+06   -1.24930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.11659e+02   -2.41798e+01    4.29884e-06

           Step           Time
       19705000    39410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65686e+03    1.84261e+04    1.24386e+04    1.08573e+03   -2.90925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47413e+03    1.04008e+05    2.81084e+05   -1.71831e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21352e+04   -1.73047e+06    3.49023e+05   -1.38144e+06   -1.24926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.11840e+02    4.55820e+01    4.19389e-06

           Step           Time
       19710000    39420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54042e+03    1.84845e+04    1.23093e+04    1.04274e+03   -2.89925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48252e+03    1.03542e+05    2.80488e+05   -1.71826e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21807e+04   -1.72905e+06    3.47803e+05   -1.38125e+06   -1.24925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11827e+02    7.11340e+01    4.06347e-06

           Step           Time
       19715000    39430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67915e+03    1.86991e+04    1.25417e+04    1.10384e+03   -2.88452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48016e+03    1.03584e+05    2.77024e+05   -1.71205e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22293e+04   -1.72857e+06    3.50528e+05   -1.37804e+06   -1.24922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14585e+02   -2.10300e+02   -8.77331e+01    4.04181e-06

           Step           Time
       19720000    39440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27434e+03    1.80624e+04    1.23163e+04    1.05328e+03   -2.92685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47815e+03    1.04296e+05    2.78659e+05   -1.71358e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21593e+04   -1.73294e+06    3.47812e+05   -1.38512e+06   -1.24920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.10675e+02   -1.74892e+01    4.09912e-06

           Step           Time
       19725000    39450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65996e+03    1.85052e+04    1.24089e+04    1.21538e+03   -2.86523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44257e+03    1.03274e+05    2.78915e+05   -1.71304e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23143e+04   -1.72814e+06    3.49064e+05   -1.37908e+06   -1.24917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10544e+02   -3.82002e+01    4.14970e-06

           Step           Time
       19730000    39460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35041e+03    1.83051e+04    1.24938e+04    1.08543e+03   -2.87566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43506e+03    1.04092e+05    2.79383e+05   -1.71904e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.73021e+06    3.49962e+05   -1.38025e+06   -1.24915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14077e+02   -2.12019e+02    7.57210e+01    3.99337e-06

           Step           Time
       19735000    39470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63531e+03    1.85179e+04    1.24489e+04    1.08296e+03   -2.95744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42091e+03    1.03939e+05    2.82029e+05   -1.71788e+04   -2.15315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.73102e+06    3.47874e+05   -1.38315e+06   -1.24908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.11734e+02    1.03031e+02    4.06253e-06

           Step           Time
       19740000    39480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52188e+03    1.85218e+04    1.23866e+04    1.10299e+03   -2.83902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44446e+03    1.03471e+05    2.82481e+05   -1.71435e+04   -2.15382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21692e+04   -1.73171e+06    3.49262e+05   -1.38245e+06   -1.24910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.10864e+02    7.85525e+01    4.23341e-06

           Step           Time
       19745000    39490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57805e+03    1.83960e+04    1.22195e+04    1.05948e+03   -2.84712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51950e+03    1.03645e+05    2.79999e+05   -1.71247e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20275e+04   -1.72829e+06    3.46335e+05   -1.38196e+06   -1.24904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10822e+02   -2.10404e+02   -4.65149e+00    4.03574e-06

           Step           Time
       19750000    39500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79197e+03    1.86188e+04    1.25543e+04    1.07138e+03   -2.87655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46468e+03    1.03459e+05    2.77667e+05   -1.71401e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.72997e+06    3.49904e+05   -1.38007e+06   -1.24906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14025e+02   -2.10782e+02   -1.06296e+02    4.07178e-06

           Step           Time
       19755000    39510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27568e+03    1.81973e+04    1.23674e+04    1.09050e+03   -2.87421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44911e+03    1.03866e+05    2.78949e+05   -1.71641e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21426e+04   -1.73015e+06    3.47922e+05   -1.38222e+06   -1.24902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.11371e+02    4.23904e+00    4.23525e-06

           Step           Time
       19760000    39520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55961e+03    1.83135e+04    1.22281e+04    1.07066e+03   -2.87780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49910e+03    1.03605e+05    2.80278e+05   -1.71822e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21118e+04   -1.72938e+06    3.46670e+05   -1.38271e+06   -1.24896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11123e+02   -2.11816e+02    8.31705e+01    4.06613e-06

           Step           Time
       19765000    39530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71519e+03    1.82042e+04    1.24866e+04    1.18643e+03   -2.84841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51371e+03    1.03502e+05    2.80613e+05   -1.71972e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21039e+04   -1.72973e+06    3.48457e+05   -1.38127e+06   -1.24892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.12186e+02    1.16711e+02    4.06153e-06

           Step           Time
       19770000    39540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38207e+03    1.80797e+04    1.24243e+04    1.08044e+03   -2.91237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56998e+03    1.03648e+05    2.78784e+05   -1.71662e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23344e+04   -1.73047e+06    3.48568e+05   -1.38190e+06   -1.24889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11423e+02    1.67924e+00    4.00657e-06

           Step           Time
       19775000    39550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56884e+03    1.84366e+04    1.23872e+04    1.07756e+03   -2.83948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42786e+03    1.03825e+05    2.80572e+05   -1.71454e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21781e+04   -1.72989e+06    3.48285e+05   -1.38161e+06   -1.24883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.10911e+02    3.88567e+01    4.08303e-06

           Step           Time
       19780000    39560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37946e+03    1.83343e+04    1.24574e+04    1.08581e+03   -2.93887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50043e+03    1.03608e+05    2.79114e+05   -1.71471e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20679e+04   -1.73103e+06    3.47432e+05   -1.38359e+06   -1.24881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11807e+02   -2.10954e+02   -2.29813e+01    4.27815e-06

           Step           Time
       19785000    39570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57759e+03    1.82651e+04    1.26810e+04    1.07992e+03   -2.89746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46544e+03    1.03733e+05    2.77733e+05   -1.71858e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20227e+04   -1.73140e+06    3.49499e+05   -1.38190e+06   -1.24881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.11905e+02   -3.19959e+01    3.98789e-06

           Step           Time
       19790000    39580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62361e+03    1.82175e+04    1.24161e+04    1.11398e+03   -2.81417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47535e+03    1.03918e+05    2.76326e+05   -1.71657e+04   -2.14458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21625e+04   -1.72831e+06    3.48726e+05   -1.37959e+06   -1.24874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11411e+02   -5.94956e+01    4.04441e-06

           Step           Time
       19795000    39590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53986e+03    1.83805e+04    1.22873e+04    1.08254e+03   -2.84303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40189e+03    1.04130e+05    2.78256e+05   -1.71715e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.72984e+06    3.47540e+05   -1.38230e+06   -1.24868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.11554e+02   -4.09717e+01    4.13549e-06

           Step           Time
       19800000    39600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46698e+03    1.81669e+04    1.23553e+04    1.10222e+03   -2.87960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54239e+03    1.03864e+05    2.78832e+05   -1.71542e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20717e+04   -1.73090e+06    3.48736e+05   -1.38217e+06   -1.24869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.11129e+02   -4.41694e+01    4.06603e-06

           Step           Time
       19805000    39610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37863e+03    1.82808e+04    1.23600e+04    1.02082e+03   -2.88756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51598e+03    1.04358e+05    2.81367e+05   -1.71867e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19551e+04   -1.73028e+06    3.47224e+05   -1.38306e+06   -1.24865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11620e+02   -2.11926e+02    3.69475e+00    4.17890e-06

           Step           Time
       19810000    39620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57768e+03    1.86380e+04    1.25000e+04    1.07579e+03   -2.90957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60903e+03    1.03858e+05    2.79063e+05   -1.71081e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.72755e+06    3.49718e+05   -1.37783e+06   -1.24864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.09996e+02    4.02064e+00    4.00256e-06

           Step           Time
       19815000    39630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28601e+03    1.83232e+04    1.26589e+04    1.10265e+03   -2.85998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58160e+03    1.03684e+05    2.78433e+05   -1.71713e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20398e+04   -1.72933e+06    3.47524e+05   -1.38181e+06   -1.24856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11890e+02   -2.11549e+02    6.86863e+01    3.98822e-06

           Step           Time
       19820000    39640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67149e+03    1.82211e+04    1.25132e+04    1.06430e+03   -2.78569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38829e+03    1.04414e+05    2.79714e+05   -1.72135e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18721e+04   -1.73088e+06    3.47008e+05   -1.38388e+06   -1.24850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11426e+02   -2.12588e+02    2.66535e+01    4.04224e-06

           Step           Time
       19825000    39650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51261e+03    1.85850e+04    1.23584e+04    1.09009e+03   -2.79911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42065e+03    1.03951e+05    2.76775e+05   -1.71539e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21335e+04   -1.72906e+06    3.49101e+05   -1.37996e+06   -1.24846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11120e+02   -7.70999e+01    4.10697e-06

           Step           Time
       19830000    39660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81158e+03    1.83765e+04    1.24947e+04    1.20095e+03   -2.89520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49065e+03    1.03400e+05    2.79132e+05   -1.71732e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21439e+04   -1.73112e+06    3.48766e+05   -1.38235e+06   -1.24842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11594e+02   -1.42773e+01    4.11470e-06

           Step           Time
       19835000    39670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44961e+03    1.81985e+04    1.23814e+04    1.15122e+03   -2.92282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39353e+03    1.04160e+05    2.79898e+05   -1.71599e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21735e+04   -1.72866e+06    3.47585e+05   -1.38108e+06   -1.24840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11944e+02   -2.11267e+02   -5.28571e+00    4.12418e-06

           Step           Time
       19840000    39680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50299e+03    1.79733e+04    1.25189e+04    1.03685e+03   -2.96791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40863e+03    1.04351e+05    2.79548e+05   -1.71959e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22615e+04   -1.73020e+06    3.47785e+05   -1.38241e+06   -1.24837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.12153e+02    2.73980e+01    4.03303e-06

           Step           Time
       19845000    39690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70479e+03    1.80869e+04    1.23802e+04    1.09359e+03   -2.75797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48751e+03    1.04009e+05    2.81473e+05   -1.71491e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22425e+04   -1.73007e+06    3.49636e+05   -1.38043e+06   -1.24833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13785e+02   -2.11003e+02    7.89488e+01    4.05057e-06

           Step           Time
       19850000    39700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48969e+03    1.84215e+04    1.24213e+04    1.09767e+03   -2.92207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52240e+03    1.03756e+05    2.78122e+05   -1.71388e+04   -2.14558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19998e+04   -1.72781e+06    3.49423e+05   -1.37838e+06   -1.24831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.10750e+02   -4.42104e+01    4.09992e-06

           Step           Time
       19855000    39710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47966e+03    1.83952e+04    1.24449e+04    1.02369e+03   -2.84614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60941e+03    1.03940e+05    2.77322e+05   -1.71692e+04   -2.14564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22860e+04   -1.72815e+06    3.49412e+05   -1.37874e+06   -1.24826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11497e+02    1.48099e+01    4.10205e-06

           Step           Time
       19860000    39720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46623e+03    1.81559e+04    1.23406e+04    1.00972e+03   -2.93098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43322e+03    1.04023e+05    2.79951e+05   -1.71430e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20476e+04   -1.73334e+06    3.49878e+05   -1.38347e+06   -1.24823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.10853e+02    2.04999e-01    4.08387e-06

           Step           Time
       19865000    39730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53347e+03    1.81921e+04    1.25460e+04    1.15947e+03   -2.92321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45716e+03    1.04150e+05    2.78890e+05   -1.71977e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20422e+04   -1.72931e+06    3.47875e+05   -1.38143e+06   -1.24818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.12199e+02   -1.32588e+01    4.07949e-06

           Step           Time
       19870000    39740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49666e+03    1.83864e+04    1.25474e+04    1.06688e+03   -2.87737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73115e+03    1.04358e+05    2.78493e+05   -1.72149e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20533e+04   -1.72900e+06    3.50446e+05   -1.37856e+06   -1.24813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14511e+02   -2.12622e+02    1.35533e+02    4.00474e-06

           Step           Time
       19875000    39750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76706e+03    1.85074e+04    1.25882e+04    1.16587e+03   -2.90418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54955e+03    1.03683e+05    2.78644e+05   -1.71243e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20080e+04   -1.72715e+06    3.47808e+05   -1.37934e+06   -1.24809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.10394e+02   -6.41898e+01    4.12110e-06

           Step           Time
       19880000    39760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52583e+03    1.85790e+04    1.24633e+04    1.09800e+03   -2.94838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51238e+03    1.03883e+05    2.81200e+05   -1.71757e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22272e+04   -1.72971e+06    3.47252e+05   -1.38246e+06   -1.24806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.11658e+02    6.50419e+01    4.21984e-06

           Step           Time
       19885000    39770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42357e+03    1.81744e+04    1.25268e+04    1.05605e+03   -2.92872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45412e+03    1.04426e+05    2.79778e+05   -1.71643e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21947e+04   -1.72813e+06    3.49755e+05   -1.37837e+06   -1.24806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13892e+02   -2.11375e+02    1.83709e+01    4.13283e-06

           Step           Time
       19890000    39780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28272e+03    1.84922e+04    1.25190e+04    1.04106e+03   -2.95866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50228e+03    1.04439e+05    2.80911e+05   -1.71684e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19731e+04   -1.73146e+06    3.48026e+05   -1.38344e+06   -1.24803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.11477e+02    5.80883e+01    4.10188e-06

           Step           Time
       19895000    39790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85039e+03    1.81441e+04    1.25509e+04    1.05410e+03   -2.98148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39613e+03    1.04459e+05    2.76985e+05   -1.71515e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20888e+04   -1.73021e+06    3.48701e+05   -1.38151e+06   -1.24799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.11062e+02   -1.01056e+02    4.21133e-06

           Step           Time
       19900000    39800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67948e+03    1.81103e+04    1.23663e+04    1.09645e+03   -2.95842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49153e+03    1.04623e+05    2.79074e+05   -1.71817e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19478e+04   -1.73079e+06    3.49753e+05   -1.38104e+06   -1.24798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.11804e+02    1.84364e+01    4.07114e-06

           Step           Time
       19905000    39810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68383e+03    1.81711e+04    1.25133e+04    1.12858e+03   -2.80108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62495e+03    1.04276e+05    2.79434e+05   -1.71790e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21233e+04   -1.72884e+06    3.50214e+05   -1.37863e+06   -1.24790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14303e+02   -2.11737e+02   -9.30611e+00    3.98553e-06

           Step           Time
       19910000    39820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42624e+03    1.84748e+04    1.22480e+04    1.05184e+03   -2.83666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49782e+03    1.04220e+05    2.79207e+05   -1.71636e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21854e+04   -1.73227e+06    3.48656e+05   -1.38361e+06   -1.24788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.11359e+02   -7.85500e+00    4.24060e-06

           Step           Time
       19915000    39830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46086e+03    1.79289e+04    1.24191e+04    1.11505e+03   -2.91683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73180e+03    1.04073e+05    2.79791e+05   -1.71409e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21647e+04   -1.73078e+06    3.48757e+05   -1.38202e+06   -1.24782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10802e+02    6.36643e+01    4.16084e-06

           Step           Time
       19920000    39840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71611e+03    1.82225e+04    1.23066e+04    1.02273e+03   -2.93357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56143e+03    1.04028e+05    2.78606e+05   -1.71161e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21381e+04   -1.72999e+06    3.47789e+05   -1.38220e+06   -1.24776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.10191e+02   -3.84701e+01    3.98818e-06

           Step           Time
       19925000    39850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27116e+03    1.88719e+04    1.23312e+04    1.18017e+03   -2.83317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65506e+03    1.03973e+05    2.78886e+05   -1.71519e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20825e+04   -1.72804e+06    3.50128e+05   -1.37791e+06   -1.24773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14227e+02   -2.11072e+02    5.21559e+01    4.11499e-06

           Step           Time
       19930000    39860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67021e+03    1.86405e+04    1.23065e+04    1.15735e+03   -2.85471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30081e+03    1.03546e+05    2.77985e+05   -1.71475e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20207e+04   -1.72878e+06    3.47596e+05   -1.38119e+06   -1.24773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11954e+02   -2.10963e+02   -9.69079e+01    4.21438e-06

           Step           Time
       19935000    39870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59161e+03    1.79889e+04    1.24110e+04    1.04904e+03   -2.81006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43720e+03    1.04734e+05    2.77798e+05   -1.71258e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19713e+04   -1.73103e+06    3.48708e+05   -1.38232e+06   -1.24768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10431e+02   -1.50959e+02    4.23515e-06

           Step           Time
       19940000    39880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65688e+03    1.80794e+04    1.23910e+04    1.08851e+03   -2.89775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48468e+03    1.03991e+05    2.79460e+05   -1.71745e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22206e+04   -1.73042e+06    3.47403e+05   -1.38302e+06   -1.24765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11780e+02   -2.11627e+02    2.10371e+01    4.02673e-06

           Step           Time
       19945000    39890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64923e+03    1.83993e+04    1.25192e+04    1.18279e+03   -2.81951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50681e+03    1.04315e+05    2.79590e+05   -1.71807e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23189e+04   -1.72800e+06    3.49439e+05   -1.37856e+06   -1.24759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.11780e+02    8.86061e+01    4.15066e-06

           Step           Time
       19950000    39900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60200e+03    1.83992e+04    1.23718e+04    1.06092e+03   -2.79897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55820e+03    1.04012e+05    2.78397e+05   -1.71396e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.72874e+06    3.50283e+05   -1.37845e+06   -1.24762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14365e+02   -2.10768e+02   -4.10139e+01    4.15046e-06

           Step           Time
       19955000    39910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61696e+03    1.81836e+04    1.22513e+04    1.06699e+03   -2.93261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57076e+03    1.04358e+05    2.78038e+05   -1.71771e+04   -2.14681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21912e+04   -1.72864e+06    3.48073e+05   -1.38057e+06   -1.24757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11692e+02   -1.57359e+01    4.12574e-06

           Step           Time
       19960000    39920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48961e+03    1.80400e+04    1.24065e+04    1.08178e+03   -2.86658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59703e+03    1.04161e+05    2.79643e+05   -1.71839e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21821e+04   -1.73010e+06    3.47889e+05   -1.38221e+06   -1.24757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.11859e+02    5.00850e+01    4.07138e-06

           Step           Time
       19965000    39930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59277e+03    1.80171e+04    1.23488e+04    1.04744e+03   -2.78292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50913e+03    1.04660e+05    2.76995e+05   -1.71615e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20827e+04   -1.73047e+06    3.47527e+05   -1.38295e+06   -1.24751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11892e+02   -2.11307e+02   -1.21301e+02    4.17892e-06

           Step           Time
       19970000    39940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34648e+03    1.81459e+04    1.24406e+04    1.08778e+03   -2.93812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46367e+03    1.04480e+05    2.78648e+05   -1.71399e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20345e+04   -1.73102e+06    3.49398e+05   -1.38162e+06   -1.24752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10777e+02   -4.52800e+01    4.29637e-06

           Step           Time
       19975000    39950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80805e+03    1.82845e+04    1.25962e+04    1.18240e+03   -3.01702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42022e+03    1.04222e+05    2.81207e+05   -1.71255e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.72872e+06    3.49701e+05   -1.37902e+06   -1.24745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.10423e+02    4.96353e+01    4.10261e-06

           Step           Time
       19980000    39960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56160e+03    1.81242e+04    1.23082e+04    1.16412e+03   -2.89920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62797e+03    1.03830e+05    2.77130e+05   -1.71671e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20428e+04   -1.72934e+06    3.50388e+05   -1.37895e+06   -1.24748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14460e+02   -2.11445e+02   -5.12768e+01    4.03425e-06

           Step           Time
       19985000    39970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49114e+03    1.83702e+04    1.25069e+04    9.96160e+02   -2.87523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51886e+03    1.04158e+05    2.79519e+05   -1.71854e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20754e+04   -1.72872e+06    3.48271e+05   -1.38045e+06   -1.24740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11894e+02    3.65795e+01    3.95611e-06

           Step           Time
       19990000    39980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56751e+03    1.85238e+04    1.22364e+04    1.05228e+03   -2.78466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49993e+03    1.04173e+05    2.78181e+05   -1.71714e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21597e+04   -1.72955e+06    3.47214e+05   -1.38233e+06   -1.24735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11611e+02   -2.11550e+02    2.99765e+00    4.02142e-06

           Step           Time
       19995000    39990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55888e+03    1.83769e+04    1.22477e+04    1.12084e+03   -2.93955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50001e+03    1.04184e+05    2.78594e+05   -1.71698e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21210e+04   -1.73074e+06    3.48423e+05   -1.38232e+06   -1.24733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.11510e+02   -6.54862e+01    4.06636e-06

           Step           Time
       20000000    40000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52079e+03    1.84849e+04    1.23484e+04    1.06788e+03   -2.88171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48283e+03    1.04222e+05    2.78942e+05   -1.71345e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21905e+04   -1.73049e+06    3.49011e+05   -1.38148e+06   -1.24731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.10644e+02   -3.60454e+01    4.25070e-06

           Step           Time
       20005000    40010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42623e+03    1.78309e+04    1.23506e+04    1.07588e+03   -2.83850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48575e+03    1.04515e+05    2.78260e+05   -1.71484e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19847e+04   -1.73147e+06    3.47615e+05   -1.38385e+06   -1.24732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11971e+02   -2.10985e+02   -5.85251e+01    4.13439e-06

           Step           Time
       20010000    40020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58384e+03    1.81387e+04    1.22053e+04    1.04339e+03   -2.78773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65670e+03    1.04374e+05    2.79754e+05   -1.71323e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20970e+04   -1.72810e+06    3.49258e+05   -1.37885e+06   -1.24728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10590e+02    6.47711e+01    4.20677e-06

           Step           Time
       20015000    40030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61885e+03    1.81215e+04    1.23201e+04    1.11100e+03   -2.92551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51966e+03    1.04469e+05    2.78405e+05   -1.71320e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20807e+04   -1.73061e+06    3.47786e+05   -1.38282e+06   -1.24725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12125e+02   -2.10582e+02   -8.70484e+01    4.08012e-06

           Step           Time
       20020000    40040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60681e+03    1.80082e+04    1.24098e+04    1.10789e+03   -2.89440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59904e+03    1.04385e+05    2.77005e+05   -1.71635e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19248e+04   -1.72981e+06    3.49741e+05   -1.38007e+06   -1.24723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.11356e+02   -7.89287e+01    4.19606e-06

           Step           Time
       20025000    40050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59847e+03    1.81107e+04    1.23472e+04    1.12555e+03   -2.90211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45288e+03    1.04048e+05    2.78320e+05   -1.71703e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21123e+04   -1.73156e+06    3.47760e+05   -1.38380e+06   -1.24717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.11523e+02   -7.96110e+01    4.01283e-06

           Step           Time
       20030000    40060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74934e+03    1.81987e+04    1.24344e+04    1.12780e+03   -2.78442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52767e+03    1.04178e+05    2.76971e+05   -1.71762e+04   -2.14564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21294e+04   -1.72828e+06    3.49062e+05   -1.37922e+06   -1.24713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11670e+02   -1.29734e+01    4.11905e-06

           Step           Time
       20035000    40070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60305e+03    1.81425e+04    1.24199e+04    1.09978e+03   -2.82521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47562e+03    1.04233e+05    2.80305e+05   -1.71577e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23055e+04   -1.72988e+06    3.50110e+05   -1.37977e+06   -1.24711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14210e+02   -2.11214e+02    8.67328e+01    4.02414e-06

           Step           Time
       20040000    40080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53330e+03    1.86555e+04    1.25637e+04    1.12463e+03   -2.89692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51093e+03    1.03726e+05    2.77056e+05   -1.71465e+04   -2.14612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21646e+04   -1.72883e+06    3.49873e+05   -1.37895e+06   -1.24703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13997e+02   -2.10939e+02   -9.45829e+01    4.07964e-06

           Step           Time
       20045000    40090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41979e+03    1.83634e+04    1.22838e+04    1.02061e+03   -2.80364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45073e+03    1.04232e+05    2.77091e+05   -1.71717e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22903e+04   -1.72868e+06    3.47739e+05   -1.38094e+06   -1.24701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12082e+02   -2.11559e+02   -2.81952e+01    4.18318e-06

           Step           Time
       20050000    40100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78462e+03    1.79101e+04    1.23457e+04    1.02462e+03   -2.82067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42607e+03    1.04355e+05    2.80226e+05   -1.71448e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20627e+04   -1.73085e+06    3.46816e+05   -1.38403e+06   -1.24698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11254e+02   -2.10897e+02   -6.50839e+01    4.20742e-06

           Step           Time
       20055000    40110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37884e+03    1.78530e+04    1.24947e+04    1.07400e+03   -2.83375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53886e+03    1.04317e+05    2.76849e+05   -1.71658e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23583e+04   -1.73258e+06    3.47345e+05   -1.38524e+06   -1.24693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11728e+02   -2.11413e+02   -8.18990e+01    4.08950e-06

           Step           Time
       20060000    40120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50613e+03    1.82619e+04    1.24577e+04    1.12423e+03   -2.89950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52508e+03    1.04489e+05    2.77885e+05   -1.71576e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20240e+04   -1.72862e+06    3.50152e+05   -1.37847e+06   -1.24693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14248e+02   -2.11212e+02   -3.39297e+01    4.26057e-06

           Step           Time
       20065000    40130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73847e+03    1.80158e+04    1.23181e+04    1.06631e+03   -2.76068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36964e+03    1.04046e+05    2.79975e+05   -1.71487e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18764e+04   -1.73015e+06    3.48986e+05   -1.38117e+06   -1.24690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10993e+02   -1.83046e+01    4.10064e-06

           Step           Time
       20070000    40140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63453e+03    1.85173e+04    1.23910e+04    1.02738e+03   -2.80411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46469e+03    1.04272e+05    2.79075e+05   -1.71739e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22755e+04   -1.72895e+06    3.49276e+05   -1.37967e+06   -1.24684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11611e+02    1.54176e+01    4.20668e-06

           Step           Time
       20075000    40150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51265e+03    1.83690e+04    1.23765e+04    1.13155e+03   -2.93119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47534e+03    1.03966e+05    2.82062e+05   -1.71738e+04   -2.15376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20692e+04   -1.73190e+06    3.49884e+05   -1.38202e+06   -1.24681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.11609e+02    1.07686e+02    4.11222e-06

           Step           Time
       20080000    40160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45145e+03    1.81770e+04    1.23523e+04    1.07745e+03   -2.83424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61042e+03    1.03888e+05    2.82700e+05   -1.71871e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21940e+04   -1.73002e+06    3.49224e+05   -1.38079e+06   -1.24681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.11938e+02    2.27405e+02    4.42131e-06

           Step           Time
       20085000    40170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48607e+03    1.85174e+04    1.24123e+04    1.15410e+03   -3.00790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51898e+03    1.04072e+05    2.82564e+05   -1.71861e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21208e+04   -1.72978e+06    3.47181e+05   -1.38260e+06   -1.24668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11581e+02   -2.11912e+02    1.88002e+02    4.02195e-06

           Step           Time
       20090000    40180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66159e+03    1.80331e+04    1.23484e+04    1.10198e+03   -2.90888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51301e+03    1.03738e+05    2.81068e+05   -1.71481e+04   -2.15192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21518e+04   -1.73137e+06    3.49041e+05   -1.38233e+06   -1.24671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.10978e+02    5.39684e+00    4.22179e-06

           Step           Time
       20095000    40190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55529e+03    1.86606e+04    1.23315e+04    1.08287e+03   -2.94328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55912e+03    1.04411e+05    2.79394e+05   -1.71834e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20724e+04   -1.72883e+06    3.47645e+05   -1.38118e+06   -1.24661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11998e+02   -2.11847e+02    4.71948e+01    4.17725e-06

           Step           Time
       20100000    40200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53145e+03    1.80663e+04    1.24139e+04    1.06098e+03   -2.84291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43645e+03    1.04242e+05    2.78491e+05   -1.71809e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21714e+04   -1.73223e+06    3.48606e+05   -1.38363e+06   -1.24658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.11786e+02   -5.49585e+01    3.95073e-06

           Step           Time
       20105000    40210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61338e+03    1.79404e+04    1.23473e+04    9.98093e+02   -2.93028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52110e+03    1.04432e+05    2.79740e+05   -1.71620e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19494e+04   -1.73066e+06    3.49409e+05   -1.38126e+06   -1.24659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.11321e+02    3.04698e+01    4.11224e-06

           Step           Time
       20110000    40220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54481e+03    1.84987e+04    1.24786e+04    1.08018e+03   -2.87385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39472e+03    1.04048e+05    2.78026e+05   -1.71740e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22758e+04   -1.72845e+06    3.47792e+05   -1.38066e+06   -1.24652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.11614e+02   -4.94233e+01    4.12782e-06

           Step           Time
       20115000    40230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60924e+03    1.81903e+04    1.24713e+04    1.09613e+03   -2.88195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44128e+03    1.04621e+05    2.78009e+05   -1.71196e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21141e+04   -1.72889e+06    3.49746e+05   -1.37914e+06   -1.24650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13884e+02   -2.10277e+02   -1.42470e+02    4.21570e-06

           Step           Time
       20120000    40240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56835e+03    1.82115e+04    1.24117e+04    1.07764e+03   -2.86741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50280e+03    1.04188e+05    2.76407e+05   -1.71322e+04   -2.14435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21737e+04   -1.72780e+06    3.49709e+05   -1.37810e+06   -1.24643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.10586e+02   -1.30948e+02    4.17239e-06

           Step           Time
       20125000    40250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82816e+03    1.83151e+04    1.24433e+04    1.11211e+03   -2.92022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44943e+03    1.04376e+05    2.78906e+05   -1.71280e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22530e+04   -1.72723e+06    3.51127e+05   -1.37611e+06   -1.24639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15123e+02   -2.10485e+02    3.82338e+00    4.19078e-06

           Step           Time
       20130000    40260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57391e+03    1.79434e+04    1.22560e+04    1.05728e+03   -2.81434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46630e+03    1.04703e+05    2.81726e+05   -1.71791e+04   -2.15318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20847e+04   -1.73137e+06    3.49211e+05   -1.38215e+06   -1.24635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11741e+02    1.33840e+02    4.08103e-06

           Step           Time
       20135000    40270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28238e+03    1.81967e+04    1.24929e+04    1.10398e+03   -2.89168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41697e+03    1.04479e+05    2.81366e+05   -1.72151e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21567e+04   -1.73039e+06    3.47064e+05   -1.38332e+06   -1.24634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11476e+02   -2.12629e+02    1.15699e+02    4.20223e-06

           Step           Time
       20140000    40280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72838e+03    1.81756e+04    1.23182e+04    1.04583e+03   -2.82706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47157e+03    1.03996e+05    2.79410e+05   -1.71510e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21019e+04   -1.73044e+06    3.47572e+05   -1.38287e+06   -1.24629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.11050e+02   -5.77323e+01    4.29776e-06

           Step           Time
       20145000    40290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66240e+03    1.83970e+04    1.23501e+04    1.09941e+03   -2.78379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52431e+03    1.04302e+05    2.77120e+05   -1.71733e+04   -2.14399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21713e+04   -1.72633e+06    3.51163e+05   -1.37516e+06   -1.24630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15155e+02   -2.11598e+02   -2.04081e+01    4.30118e-06

           Step           Time
       20150000    40300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66398e+03    1.77488e+04    1.22717e+04    1.10473e+03   -2.88687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62460e+03    1.04149e+05    2.79626e+05   -1.71491e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20101e+04   -1.73174e+06    3.45175e+05   -1.38657e+06   -1.24626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.11003e+02    9.12597e+00    4.04814e-06

           Step           Time
       20155000    40310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57355e+03    1.78637e+04    1.25841e+04    1.16251e+03   -3.02873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52316e+03    1.04620e+05    2.80548e+05   -1.71565e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21287e+04   -1.73064e+06    3.47702e+05   -1.38294e+06   -1.24621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.11184e+02   -1.30288e+01    3.99167e-06

           Step           Time
       20160000    40320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52027e+03    1.82162e+04    1.23230e+04    1.02494e+03   -2.91716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51878e+03    1.04182e+05    2.76865e+05   -1.71443e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19669e+04   -1.72930e+06    3.46834e+05   -1.38247e+06   -1.24620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11270e+02   -2.10885e+02   -9.31198e+01    4.06156e-06

           Step           Time
       20165000    40330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24730e+03    1.84314e+04    1.23423e+04    1.08661e+03   -2.91341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55834e+03    1.04289e+05    2.79628e+05   -1.71864e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20308e+04   -1.73264e+06    3.48481e+05   -1.38416e+06   -1.24612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.11920e+02    4.79610e+01    4.10903e-06

           Step           Time
       20170000    40340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48181e+03    1.85052e+04    1.23961e+04    1.08889e+03   -2.75383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43328e+03    1.04051e+05    2.78699e+05   -1.71488e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19706e+04   -1.72928e+06    3.48677e+05   -1.38060e+06   -1.24611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10996e+02   -4.28932e+01    4.16109e-06

           Step           Time
       20175000    40350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79142e+03    1.84983e+04    1.25773e+04    1.16346e+03   -2.87295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44038e+03    1.03550e+05    2.80917e+05   -1.71830e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19469e+04   -1.73072e+06    3.49785e+05   -1.38093e+06   -1.24612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.11836e+02    4.01017e+01    4.04700e-06

           Step           Time
       20180000    40360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30038e+03    1.81010e+04    1.23608e+04    1.10602e+03   -2.88955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54650e+03    1.04518e+05    2.77432e+05   -1.71624e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21840e+04   -1.73079e+06    3.47682e+05   -1.38311e+06   -1.24609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.11330e+02   -8.30420e+01    4.15526e-06

           Step           Time
       20185000    40370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62760e+03    1.83161e+04    1.23030e+04    1.14443e+03   -2.87098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52028e+03    1.03824e+05    2.78366e+05   -1.71550e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20556e+04   -1.72904e+06    3.49532e+05   -1.37951e+06   -1.24611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11148e+02   -8.52720e+00    3.96485e-06

           Step           Time
       20190000    40380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70918e+03    1.81498e+04    1.23949e+04    1.04541e+03   -2.88600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45308e+03    1.04721e+05    2.76493e+05   -1.71519e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21638e+04   -1.72837e+06    3.48938e+05   -1.37943e+06   -1.24606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11072e+02   -1.05653e+02    3.96971e-06

           Step           Time
       20195000    40390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58261e+03    1.82133e+04    1.24087e+04    1.10347e+03   -2.93871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50846e+03    1.04516e+05    2.78760e+05   -1.71347e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20897e+04   -1.73068e+06    3.48551e+05   -1.38213e+06   -1.24600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10648e+02   -6.61459e+01    4.13129e-06

           Step           Time
       20200000    40400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35923e+03    1.84807e+04    1.23904e+04    1.06388e+03   -2.86814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48163e+03    1.04394e+05    2.76387e+05   -1.71735e+04   -2.14530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21408e+04   -1.72864e+06    3.48076e+05   -1.38057e+06   -1.24597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.11601e+02   -3.90710e+01    4.16346e-06

           Step           Time
       20205000    40410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47285e+03    1.81307e+04    1.24218e+04    1.20058e+03   -2.96558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50162e+03    1.04370e+05    2.80150e+05   -1.71414e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18803e+04   -1.72972e+06    3.46945e+05   -1.38278e+06   -1.24594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11370e+02   -2.10814e+02    1.81064e+01    4.00455e-06

           Step           Time
       20210000    40420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77768e+03    1.80764e+04    1.25685e+04    1.18319e+03   -2.83174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54210e+03    1.04971e+05    2.78055e+05   -1.71380e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21003e+04   -1.72748e+06    3.48993e+05   -1.37849e+06   -1.24590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10729e+02   -6.02543e+01    4.14388e-06

           Step           Time
       20215000    40430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52362e+03    1.84102e+04    1.23379e+04    1.08685e+03   -2.99493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56286e+03    1.04197e+05    2.79823e+05   -1.71489e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19758e+04   -1.72944e+06    3.49475e+05   -1.37996e+06   -1.24590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.10997e+02    6.63512e+01    4.15740e-06

           Step           Time
       20220000    40440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50466e+03    1.81465e+04    1.21664e+04    1.10872e+03   -2.83342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54697e+03    1.04287e+05    2.79105e+05   -1.71548e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20021e+04   -1.73008e+06    3.49561e+05   -1.38052e+06   -1.24588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.11143e+02    1.21787e+01    4.22705e-06

           Step           Time
       20225000    40450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68826e+03    1.80686e+04    1.21890e+04    1.04799e+03   -2.73253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56940e+03    1.04509e+05    2.79358e+05   -1.71485e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21716e+04   -1.72935e+06    3.47781e+05   -1.38156e+06   -1.24579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.10988e+02   -1.36718e+01    4.06180e-06

           Step           Time
       20230000    40460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64871e+03    1.81235e+04    1.24156e+04    1.10194e+03   -2.78621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50348e+03    1.04276e+05    2.78492e+05   -1.72022e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19879e+04   -1.73078e+06    3.47034e+05   -1.38374e+06   -1.24575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11449e+02   -2.12310e+02   -2.67097e+01    3.99072e-06

           Step           Time
       20235000    40470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51843e+03    1.80879e+04    1.22282e+04    1.05453e+03   -2.94360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32776e+03    1.04304e+05    2.81989e+05   -1.71701e+04   -2.15288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21603e+04   -1.73132e+06    3.47583e+05   -1.38374e+06   -1.24574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11942e+02   -2.11520e+02    8.09237e+01    4.20375e-06

           Step           Time
       20240000    40480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74699e+03    1.83762e+04    1.23905e+04    1.12383e+03   -2.84535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43845e+03    1.04217e+05    2.79696e+05   -1.72006e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20970e+04   -1.72963e+06    3.49117e+05   -1.38051e+06   -1.24570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.12271e+02    4.83972e+01    4.08539e-06

           Step           Time
       20245000    40490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63103e+03    1.83484e+04    1.25336e+04    1.09264e+03   -2.90129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47360e+03    1.04287e+05    2.79435e+05   -1.71680e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21591e+04   -1.72910e+06    3.48288e+05   -1.38081e+06   -1.24566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.11468e+02   -1.26924e+01    4.01449e-06

           Step           Time
       20250000    40500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46619e+03    1.78468e+04    1.24237e+04    1.01430e+03   -2.86555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54236e+03    1.04319e+05    2.79163e+05   -1.71720e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21933e+04   -1.73235e+06    3.49347e+05   -1.38301e+06   -1.24569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.11566e+02    1.80767e+01    4.04345e-06

           Step           Time
       20255000    40510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59484e+03    1.79824e+04    1.23892e+04    1.01446e+03   -2.89404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39546e+03    1.03798e+05    2.79506e+05   -1.71911e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23055e+04   -1.73106e+06    3.47571e+05   -1.38349e+06   -1.24565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.12036e+02   -1.24633e+02    4.25118e-06

           Step           Time
       20260000    40520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54197e+03    1.84081e+04    1.24413e+04    1.13072e+03   -2.97207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40597e+03    1.04441e+05    2.81072e+05   -1.71883e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20812e+04   -1.73010e+06    3.48835e+05   -1.38127e+06   -1.24557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11966e+02    5.16539e+01    3.98190e-06

           Step           Time
       20265000    40530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39638e+03    1.85640e+04    1.25496e+04    1.12443e+03   -2.86635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58280e+03    1.03580e+05    2.79904e+05   -1.71762e+04   -2.15016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21569e+04   -1.73034e+06    3.50554e+05   -1.37978e+06   -1.24556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14609e+02   -2.11669e+02    6.50324e+01    4.06311e-06

           Step           Time
       20270000    40540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43301e+03    1.85552e+04    1.23880e+04    1.18914e+03   -2.85087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56279e+03    1.03727e+05    2.78955e+05   -1.71617e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20896e+04   -1.73021e+06    3.50992e+05   -1.37922e+06   -1.24553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15002e+02   -2.11313e+02   -4.60049e+01    4.16050e-06

           Step           Time
       20275000    40550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35458e+03    1.83906e+04    1.24683e+04    1.12658e+03   -2.90927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42363e+03    1.04040e+05    2.77765e+05   -1.71987e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21056e+04   -1.73208e+06    3.48351e+05   -1.38373e+06   -1.24547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.12224e+02   -5.84256e+01    3.89052e-06

           Step           Time
       20280000    40560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41566e+03    1.86324e+04    1.24243e+04    1.09196e+03   -2.89662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44568e+03    1.04096e+05    2.79380e+05   -1.71737e+04   -2.14685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21826e+04   -1.72726e+06    3.50239e+05   -1.37702e+06   -1.24551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14326e+02   -2.11607e+02    1.14305e+02    4.20824e-06

           Step           Time
       20285000    40570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66362e+03    1.80248e+04    1.24500e+04    1.03216e+03   -2.86835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43341e+03    1.04281e+05    2.82064e+05   -1.71788e+04   -2.15471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19833e+04   -1.73283e+06    3.48947e+05   -1.38388e+06   -1.24544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11733e+02    9.61367e+01    4.16729e-06

           Step           Time
       20290000    40580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39324e+03    1.80371e+04    1.22133e+04    1.09050e+03   -2.85308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52174e+03    1.03501e+05    2.78313e+05   -1.71632e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20466e+04   -1.73147e+06    3.45180e+05   -1.38629e+06   -1.24541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09786e+02   -2.11348e+02   -8.26805e+01    4.13622e-06

           Step           Time
       20295000    40590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80166e+03    1.83254e+04    1.22391e+04    1.03586e+03   -2.73113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36508e+03    1.04383e+05    2.79155e+05   -1.71697e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20792e+04   -1.73127e+06    3.49734e+05   -1.38153e+06   -1.24534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.11508e+02   -1.18521e+02    3.99689e-06

           Step           Time
       20300000    40600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61973e+03    1.81163e+04    1.21779e+04    1.14298e+03   -2.88114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43665e+03    1.04202e+05    2.77470e+05   -1.71609e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20373e+04   -1.72999e+06    3.47649e+05   -1.38234e+06   -1.24529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.11292e+02   -1.23179e+02    4.03017e-06

           Step           Time
       20305000    40610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73797e+03    1.88485e+04    1.23070e+04    1.12784e+03   -2.85802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46649e+03    1.03760e+05    2.76542e+05   -1.71534e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20906e+04   -1.72885e+06    3.48459e+05   -1.38039e+06   -1.24524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11108e+02   -1.02073e+02    3.98857e-06

           Step           Time
       20310000    40620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32983e+03    1.81738e+04    1.23745e+04    1.02538e+03   -2.82778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66678e+03    1.04316e+05    2.77431e+05   -1.71599e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.72981e+06    3.49161e+05   -1.38064e+06   -1.24530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11268e+02    6.13732e+00    4.11154e-06

           Step           Time
       20315000    40630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44957e+03    1.82892e+04    1.24190e+04    1.12124e+03   -2.83287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41377e+03    1.04122e+05    2.79315e+05   -1.71896e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21032e+04   -1.72846e+06    3.47254e+05   -1.38120e+06   -1.24525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11647e+02   -2.11999e+02    1.04913e+02    4.09816e-06

Writing checkpoint, step 20315800 at Wed Dec 13 22:59:24 2023


           Step           Time
       20320000    40640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26148e+03    1.78001e+04    1.22892e+04    1.10779e+03   -2.79693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64849e+03    1.04425e+05    2.78040e+05   -1.71447e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20931e+04   -1.73153e+06    3.46112e+05   -1.38542e+06   -1.24522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.10894e+02   -7.50095e+01    4.01689e-06

           Step           Time
       20325000    40650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71136e+03    1.79556e+04    1.25261e+04    1.10013e+03   -2.76888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48924e+03    1.04228e+05    2.77660e+05   -1.71820e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.72856e+06    3.47535e+05   -1.38103e+06   -1.24518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.11813e+02   -5.99654e+01    4.07049e-06

           Step           Time
       20330000    40660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74354e+03    1.82883e+04    1.23421e+04    1.12732e+03   -2.86070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47108e+03    1.03897e+05    2.78819e+05   -1.71736e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20532e+04   -1.72917e+06    3.48253e+05   -1.38092e+06   -1.24517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11605e+02    3.46236e+00    4.09661e-06

           Step           Time
       20335000    40670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72043e+03    1.82152e+04    1.23719e+04    1.07166e+03   -2.78440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51481e+03    1.04247e+05    2.77623e+05   -1.71944e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20834e+04   -1.72920e+06    3.48952e+05   -1.38025e+06   -1.24515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.12117e+02    8.01891e+00    4.01222e-06

           Step           Time
       20340000    40680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56847e+03    1.78838e+04    1.23581e+04    1.14483e+03   -2.89066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40288e+03    1.04132e+05    2.79769e+05   -1.71287e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22761e+04   -1.72961e+06    3.47531e+05   -1.38208e+06   -1.24511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11896e+02   -2.10501e+02   -4.34770e+01    4.03264e-06

           Step           Time
       20345000    40690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71125e+03    1.84105e+04    1.23634e+04    1.10528e+03   -2.81586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51745e+03    1.04326e+05    2.79632e+05   -1.71399e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.72964e+06    3.50742e+05   -1.37890e+06   -1.24507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14777e+02   -2.10776e+02    5.30266e+00    4.02446e-06

           Step           Time
       20350000    40700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60059e+03    1.83217e+04    1.24152e+04    1.09707e+03   -2.92549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48149e+03    1.04285e+05    2.77563e+05   -1.71409e+04   -2.14562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21033e+04   -1.72782e+06    3.49272e+05   -1.37855e+06   -1.24506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.10801e+02   -2.22735e+01    4.13234e-06

           Step           Time
       20355000    40710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62668e+03    1.88841e+04    1.23980e+04    1.02601e+03   -2.79388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46789e+03    1.03443e+05    2.78518e+05   -1.71598e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20241e+04   -1.72889e+06    3.48287e+05   -1.38060e+06   -1.24499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11267e+02   -3.04048e+00    4.03618e-06

           Step           Time
       20360000    40720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36715e+03    1.81889e+04    1.22990e+04    1.08588e+03   -2.89861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56906e+03    1.04321e+05    2.79418e+05   -1.71972e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20242e+04   -1.72916e+06    3.46811e+05   -1.38235e+06   -1.24498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11250e+02   -2.12188e+02    1.13344e+02    3.88412e-06

           Step           Time
       20365000    40730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66018e+03    1.84473e+04    1.23816e+04    1.12870e+03   -2.81899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60500e+03    1.04056e+05    2.79511e+05   -1.71323e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20146e+04   -1.72982e+06    3.49464e+05   -1.38035e+06   -1.24495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13630e+02   -2.10590e+02   -2.59538e+01    4.08155e-06

           Step           Time
       20370000    40740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65281e+03    1.82960e+04    1.23792e+04    1.10696e+03   -2.86217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57038e+03    1.04258e+05    2.79458e+05   -1.71718e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21047e+04   -1.73014e+06    3.49343e+05   -1.38080e+06   -1.24491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11561e+02    1.03613e+01    4.09557e-06

           Step           Time
       20375000    40750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43089e+03    1.79940e+04    1.24626e+04    1.12236e+03   -2.90120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55040e+03    1.04582e+05    2.81228e+05   -1.71818e+04   -2.15266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20343e+04   -1.73133e+06    3.48522e+05   -1.38281e+06   -1.24486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.11806e+02    1.16394e+02    4.10261e-06

           Step           Time
       20380000    40760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68781e+03    1.86642e+04    1.21690e+04    1.05269e+03   -2.91675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45403e+03    1.03644e+05    2.79360e+05   -1.71682e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18903e+04   -1.73199e+06    3.47596e+05   -1.38439e+06   -1.24480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11954e+02   -2.11473e+02   -7.01166e+01    3.91800e-06

           Step           Time
       20385000    40770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55006e+03    1.83740e+04    1.24339e+04    1.07593e+03   -2.90031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51542e+03    1.03992e+05    2.80547e+05   -1.71917e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21770e+04   -1.73025e+06    3.48236e+05   -1.38201e+06   -1.24478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.12051e+02    1.42004e+02    4.20128e-06

           Step           Time
       20390000    40780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81374e+03    1.87137e+04    1.23777e+04    1.10940e+03   -2.81518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37089e+03    1.03615e+05    2.78183e+05   -1.71543e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19928e+04   -1.72843e+06    3.48660e+05   -1.37977e+06   -1.24476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.11131e+02   -9.60013e+01    4.01205e-06

           Step           Time
       20395000    40790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51940e+03    1.82030e+04    1.24042e+04    1.09435e+03   -2.77919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44760e+03    1.04036e+05    2.77232e+05   -1.71438e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21753e+04   -1.73023e+06    3.48551e+05   -1.38168e+06   -1.24473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10872e+02   -9.88239e+01    4.13681e-06

           Step           Time
       20400000    40800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33283e+03    1.82667e+04    1.26217e+04    1.05893e+03   -2.80490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60205e+03    1.04063e+05    2.76402e+05   -1.71596e+04   -2.14559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21248e+04   -1.72908e+06    3.49759e+05   -1.37932e+06   -1.24472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13895e+02   -2.11260e+02   -7.23582e+01    4.14825e-06

           Step           Time
       20405000    40810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49666e+03    1.83038e+04    1.22625e+04    1.06676e+03   -2.91695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40792e+03    1.04437e+05    2.78093e+05   -1.71566e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23345e+04   -1.73055e+06    3.46264e+05   -1.38428e+06   -1.24469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.11188e+02   -8.13778e+01    3.94943e-06

           Step           Time
       20410000    40820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52940e+03    1.82762e+04    1.23178e+04    1.07811e+03   -2.81205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47218e+03    1.04447e+05    2.77669e+05   -1.71308e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21763e+04   -1.73051e+06    3.49225e+05   -1.38128e+06   -1.24466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10552e+02   -1.48045e+02    3.95896e-06

           Step           Time
       20415000    40830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40550e+03    1.84879e+04    1.25004e+04    1.16327e+03   -2.84980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48308e+03    1.03999e+05    2.82024e+05   -1.71842e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23221e+04   -1.72778e+06    3.49113e+05   -1.37867e+06   -1.24463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11867e+02    1.51983e+02    4.09015e-06

           Step           Time
       20420000    40840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65273e+03    1.81678e+04    1.25397e+04    1.06798e+03   -2.79917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58769e+03    1.04162e+05    2.80238e+05   -1.71851e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22046e+04   -1.72929e+06    3.49871e+05   -1.37942e+06   -1.24461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13995e+02   -2.11888e+02    1.29375e+00    4.01537e-06

           Step           Time
       20425000    40850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43220e+03    1.82787e+04    1.24673e+04    1.14584e+03   -2.80410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63059e+03    1.04803e+05    2.77688e+05   -1.71504e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20914e+04   -1.72963e+06    3.45408e+05   -1.38422e+06   -1.24451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.11034e+02   -4.44749e+01    4.08018e-06

           Step           Time
       20430000    40860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68327e+03    1.81925e+04    1.25157e+04    1.15008e+03   -2.89181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47190e+03    1.03728e+05    2.78916e+05   -1.71276e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23108e+04   -1.73153e+06    3.48063e+05   -1.38347e+06   -1.24451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12373e+02   -2.10473e+02   -9.42467e+01    4.00588e-06

           Step           Time
       20435000    40870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59972e+03    1.82576e+04    1.26030e+04    1.15212e+03   -2.84333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40312e+03    1.04329e+05    2.76873e+05   -1.71728e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19225e+04   -1.72911e+06    3.50159e+05   -1.37895e+06   -1.24453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14254e+02   -2.11586e+02   -1.04951e+02    4.16497e-06

           Step           Time
       20440000    40880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45197e+03    1.83346e+04    1.25588e+04    1.17440e+03   -2.79647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51269e+03    1.04424e+05    2.80773e+05   -1.71867e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20639e+04   -1.72911e+06    3.49916e+05   -1.37920e+06   -1.24450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.11928e+02    1.32586e+02    3.95143e-06

           Step           Time
       20445000    40890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60358e+03    1.86248e+04    1.24048e+04    1.10794e+03   -2.81546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53496e+03    1.04455e+05    2.79901e+05   -1.71803e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22471e+04   -1.73123e+06    3.49392e+05   -1.38184e+06   -1.24441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11769e+02   -4.05621e+01    4.07324e-06

           Step           Time
       20450000    40900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73356e+03    1.79331e+04    1.25544e+04    1.02603e+03   -2.94724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47601e+03    1.04155e+05    2.77830e+05   -1.71317e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20759e+04   -1.73014e+06    3.48864e+05   -1.38128e+06   -1.24442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.10576e+02   -1.30556e+02    4.15514e-06

           Step           Time
       20455000    40910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53592e+03    1.84866e+04    1.25402e+04    1.05585e+03   -2.87198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45434e+03    1.03811e+05    2.77246e+05   -1.71505e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21077e+04   -1.72923e+06    3.48255e+05   -1.38097e+06   -1.24437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11036e+02   -6.86366e+01    4.14508e-06

           Step           Time
       20460000    40920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40549e+03    1.81280e+04    1.24550e+04    1.12257e+03   -2.89026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57677e+03    1.04590e+05    2.77734e+05   -1.71417e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21777e+04   -1.72944e+06    3.47568e+05   -1.38187e+06   -1.24439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11929e+02   -2.10820e+02   -2.80554e+01    3.95228e-06

           Step           Time
       20465000    40930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65036e+03    1.83142e+04    1.26690e+04    1.07760e+03   -2.97998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51019e+03    1.04036e+05    2.77512e+05   -1.71529e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21856e+04   -1.73057e+06    3.49060e+05   -1.38151e+06   -1.24433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11095e+02   -9.04122e+01    4.04595e-06

           Step           Time
       20470000    40940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43350e+03    1.83694e+04    1.24996e+04    1.04921e+03   -2.91303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54574e+03    1.04110e+05    2.78430e+05   -1.71630e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22679e+04   -1.72805e+06    3.49898e+05   -1.37815e+06   -1.24431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.11345e+02    2.84484e+01    3.91660e-06

           Step           Time
       20475000    40950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45317e+03    1.85942e+04    1.25504e+04    1.04382e+03   -2.98126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52657e+03    1.04185e+05    2.81131e+05   -1.71620e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20998e+04   -1.72955e+06    3.48574e+05   -1.38098e+06   -1.24429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11320e+02    9.90349e+01    4.02958e-06

           Step           Time
       20480000    40960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54972e+03    1.82996e+04    1.25830e+04    1.18386e+03   -2.88010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59677e+03    1.04123e+05    2.78468e+05   -1.71489e+04   -2.14635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20575e+04   -1.72752e+06    3.47268e+05   -1.38025e+06   -1.24424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11660e+02   -2.10998e+02    1.40054e+00    4.25043e-06

           Step           Time
       20485000    40970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44185e+03    1.81865e+04    1.27348e+04    1.09382e+03   -2.90716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57451e+03    1.04126e+05    2.77166e+05   -1.71475e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21758e+04   -1.73040e+06    3.49199e+05   -1.38120e+06   -1.24425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10963e+02   -7.85227e+01    4.14862e-06

           Step           Time
       20490000    40980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50832e+03    1.79188e+04    1.24920e+04    1.10750e+03   -2.83329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47724e+03    1.03931e+05    2.79188e+05   -1.71650e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22376e+04   -1.72838e+06    3.48373e+05   -1.38001e+06   -1.24425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.11394e+02   -3.88431e+01    4.09893e-06

           Step           Time
       20495000    40990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52164e+03    1.84805e+04    1.22546e+04    1.09981e+03   -2.94848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52092e+03    1.03906e+05    2.80663e+05   -1.71507e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21785e+04   -1.72931e+06    3.48234e+05   -1.38108e+06   -1.24413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.11042e+02    3.82870e+01    3.96259e-06

           Step           Time
       20500000    41000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64218e+03    1.83730e+04    1.23142e+04    1.04769e+03   -2.87139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48794e+03    1.04019e+05    2.79076e+05   -1.71753e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19316e+04   -1.72862e+06    3.50745e+05   -1.37787e+06   -1.24417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14780e+02   -2.11646e+02    3.86663e+01    4.09884e-06

           Step           Time
       20505000    41010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67314e+03    1.82597e+04    1.23939e+04    1.16152e+03   -2.92271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52834e+03    1.03910e+05    2.76429e+05   -1.71690e+04   -2.14565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21668e+04   -1.72922e+06    3.48452e+05   -1.38077e+06   -1.24411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.11493e+02   -6.36643e+01    3.88376e-06

           Step           Time
       20510000    41020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47047e+03    1.81833e+04    1.24005e+04    1.17984e+03   -2.84106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50937e+03    1.04025e+05    2.77245e+05   -1.71534e+04   -2.14635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20607e+04   -1.72927e+06    3.49543e+05   -1.37973e+06   -1.24414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.11108e+02   -2.75176e+01    3.95865e-06

           Step           Time
       20515000    41030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66717e+03    1.81591e+04    1.27493e+04    1.08954e+03   -2.91933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37618e+03    1.04520e+05    2.77679e+05   -1.71652e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21657e+04   -1.72815e+06    3.47178e+05   -1.38097e+06   -1.24406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11579e+02   -2.11398e+02   -6.98249e+01    4.02057e-06

           Step           Time
       20520000    41040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68794e+03    1.87724e+04    1.24231e+04    1.04905e+03   -2.78262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52944e+03    1.04234e+05    2.77354e+05   -1.71621e+04   -2.14541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20885e+04   -1.72722e+06    3.47944e+05   -1.37927e+06   -1.24395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.11323e+02   -7.90525e+01    4.04420e-06

           Step           Time
       20525000    41050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37558e+03    1.78170e+04    1.22360e+04    1.08074e+03   -2.88559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57267e+03    1.04311e+05    2.81575e+05   -1.71886e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20694e+04   -1.73068e+06    3.48250e+05   -1.38243e+06   -1.24404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11975e+02    1.82264e+02    4.08592e-06

           Step           Time
       20530000    41060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62459e+03    1.83647e+04    1.24457e+04    1.10029e+03   -2.88462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52945e+03    1.03868e+05    2.78227e+05   -1.71736e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19538e+04   -1.73027e+06    3.47393e+05   -1.38288e+06   -1.24396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11772e+02   -2.11606e+02   -5.60017e+01    3.95669e-06

           Step           Time
       20535000    41070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56073e+03    1.83999e+04    1.24645e+04    1.07168e+03   -3.05752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47739e+03    1.04514e+05    2.79233e+05   -1.71840e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18442e+04   -1.73032e+06    3.50201e+05   -1.38011e+06   -1.24396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14292e+02   -2.11860e+02    3.37967e+01    4.17059e-06

           Step           Time
       20540000    41080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45337e+03    1.82355e+04    1.23347e+04    1.06945e+03   -2.91510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59416e+03    1.04008e+05    2.78567e+05   -1.71885e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20962e+04   -1.73123e+06    3.47924e+05   -1.38331e+06   -1.24394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.11971e+02    3.81092e+01    4.07970e-06

           Step           Time
       20545000    41090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58106e+03    1.87544e+04    1.26037e+04    1.06721e+03   -2.79406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54071e+03    1.04138e+05    2.79367e+05   -1.71553e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20988e+04   -1.72851e+06    3.48360e+05   -1.38015e+06   -1.24386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.11155e+02   -2.13613e+01    4.08675e-06

           Step           Time
       20550000    41100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59184e+03    1.86515e+04    1.24199e+04    1.09165e+03   -2.89389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32072e+03    1.04123e+05    2.78552e+05   -1.71612e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18999e+04   -1.72987e+06    3.47868e+05   -1.38200e+06   -1.24382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11299e+02   -5.58050e+01    4.01050e-06

           Step           Time
       20555000    41110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80420e+03    1.82367e+04    1.23753e+04    1.11876e+03   -2.90865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60245e+03    1.03938e+05    2.76122e+05   -1.71625e+04   -2.14634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20744e+04   -1.73014e+06    3.48796e+05   -1.38134e+06   -1.24383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11331e+02   -1.58942e+02    4.13603e-06

           Step           Time
       20560000    41120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63090e+03    1.78928e+04    1.24833e+04    1.13560e+03   -2.80195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46880e+03    1.03940e+05    2.79494e+05   -1.71860e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20661e+04   -1.73149e+06    3.50238e+05   -1.38125e+06   -1.24380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14325e+02   -2.11911e+02   -1.65391e+01    4.00507e-06

           Step           Time
       20565000    41130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74054e+03    1.83695e+04    1.24303e+04    1.03644e+03   -2.93653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42805e+03    1.04541e+05    2.79780e+05   -1.71566e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21316e+04   -1.72887e+06    3.48861e+05   -1.38001e+06   -1.24375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11187e+02   -3.62465e+01    4.07228e-06

           Step           Time
       20570000    41140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69625e+03    1.81779e+04    1.22940e+04    1.06927e+03   -2.71515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55472e+03    1.04415e+05    2.78146e+05   -1.71826e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21837e+04   -1.72980e+06    3.48451e+05   -1.38135e+06   -1.24372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11825e+02    5.91411e+00    4.06880e-06

           Step           Time
       20575000    41150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40868e+03    1.81451e+04    1.22921e+04    1.11546e+03   -2.94825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38855e+03    1.04505e+05    2.80908e+05   -1.72096e+04   -2.15365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19357e+04   -1.73311e+06    3.45964e+05   -1.38715e+06   -1.24369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10489e+02   -2.12492e+02    5.79934e+01    4.05028e-06

           Step           Time
       20580000    41160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65000e+03    1.83515e+04    1.24219e+04    1.10304e+03   -2.90081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50961e+03    1.04505e+05    2.81142e+05   -1.72146e+04   -2.15327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18705e+04   -1.73183e+06    3.48699e+05   -1.38313e+06   -1.24363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.12615e+02    5.95398e+01    4.15649e-06

           Step           Time
       20585000    41170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57991e+03    1.76640e+04    1.25533e+04    1.11299e+03   -2.83457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62137e+03    1.04505e+05    2.81132e+05   -1.71341e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19617e+04   -1.73107e+06    3.47940e+05   -1.38313e+06   -1.24361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.10633e+02    9.74082e+01    4.11758e-06

           Step           Time
       20590000    41180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39580e+03    1.84224e+04    1.23972e+04    1.11420e+03   -2.74182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46841e+03    1.04643e+05    2.80556e+05   -1.71602e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20843e+04   -1.72893e+06    3.48337e+05   -1.38059e+06   -1.24355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11276e+02    1.06855e+02    4.09047e-06

           Step           Time
       20595000    41190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56370e+03    1.77974e+04    1.23550e+04    1.07678e+03   -2.81553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40545e+03    1.04812e+05    2.80311e+05   -1.71527e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21280e+04   -1.72978e+06    3.46644e+05   -1.38314e+06   -1.24356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11099e+02   -2.11092e+02   -3.90791e+01    3.96973e-06

           Step           Time
       20600000    41200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40438e+03    1.82504e+04    1.22706e+04    1.05159e+03   -2.93311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51638e+03    1.04223e+05    2.78642e+05   -1.71527e+04   -2.15003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20794e+04   -1.73167e+06    3.49092e+05   -1.38258e+06   -1.24354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.11091e+02   -8.69638e+01    4.07434e-06

           Step           Time
       20605000    41210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39325e+03    1.84795e+04    1.23370e+04    1.09877e+03   -2.79640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42277e+03    1.04530e+05    2.80418e+05   -1.71657e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20649e+04   -1.72919e+06    3.50965e+05   -1.37823e+06   -1.24356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14977e+02   -2.11411e+02    6.03801e+01    4.16948e-06

           Step           Time
       20610000    41220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43530e+03    1.83450e+04    1.23396e+04    1.10167e+03   -2.86859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52280e+03    1.04351e+05    2.76985e+05   -1.71552e+04   -2.14565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20517e+04   -1.72855e+06    3.48154e+05   -1.38039e+06   -1.24346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.11152e+02   -6.55207e+01    4.03922e-06

           Step           Time
       20615000    41230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61339e+03    1.82635e+04    1.25441e+04    1.02755e+03   -2.88524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45549e+03    1.04206e+05    2.78858e+05   -1.71329e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21541e+04   -1.72775e+06    3.48191e+05   -1.37956e+06   -1.24348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10605e+02   -3.90854e+01    4.02881e-06

           Step           Time
       20620000    41240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67881e+03    1.79717e+04    1.23297e+04    1.17647e+03   -2.85094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39279e+03    1.03874e+05    2.79319e+05   -1.71491e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21007e+04   -1.73147e+06    3.49869e+05   -1.38161e+06   -1.24345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11003e+02   -6.07350e+01    4.03832e-06

           Step           Time
       20625000    41250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56969e+03    1.84443e+04    1.22712e+04    1.08545e+03   -2.80276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39944e+03    1.03952e+05    2.80030e+05   -1.71554e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20454e+04   -1.72893e+06    3.47546e+05   -1.38139e+06   -1.24335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.11158e+02    5.40548e+01    4.01701e-06

           Step           Time
       20630000    41260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56507e+03    1.83195e+04    1.25029e+04    1.17347e+03   -2.82753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39864e+03    1.04021e+05    2.79479e+05   -1.71840e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21720e+04   -1.72871e+06    3.48636e+05   -1.38007e+06   -1.24330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11860e+02    4.60958e+01    4.00562e-06

           Step           Time
       20635000    41270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46378e+03    1.86691e+04    1.24187e+04    1.18910e+03   -2.90008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49830e+03    1.04353e+05    2.79699e+05   -1.71494e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20195e+04   -1.72692e+06    3.47913e+05   -1.37901e+06   -1.24326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.11011e+02    1.22166e+02    3.95411e-06

           Step           Time
       20640000    41280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52525e+03    1.83005e+04    1.24632e+04    1.04344e+03   -2.79167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42531e+03    1.04209e+05    2.79730e+05   -1.71430e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21397e+04   -1.73127e+06    3.48159e+05   -1.38311e+06   -1.24325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.10853e+02    4.61025e+00    4.11968e-06

           Step           Time
       20645000    41290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32182e+03    1.85580e+04    1.26119e+04    1.15191e+03   -2.79465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54454e+03    1.04045e+05    2.78425e+05   -1.71310e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20567e+04   -1.72950e+06    3.48859e+05   -1.38064e+06   -1.24322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10558e+02   -1.11004e+02    4.03446e-06

           Step           Time
       20650000    41300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69859e+03    1.80986e+04    1.23344e+04    1.01890e+03   -2.90192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37312e+03    1.04451e+05    2.80101e+05   -1.71238e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20087e+04   -1.73160e+06    3.48129e+05   -1.38347e+06   -1.24317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.10381e+02   -5.10739e+01    4.14572e-06

           Step           Time
       20655000    41310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60246e+03    1.81360e+04    1.24889e+04    1.08248e+03   -2.81576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52298e+03    1.03902e+05    2.80754e+05   -1.71571e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21561e+04   -1.72948e+06    3.49366e+05   -1.38011e+06   -1.24312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.11198e+02    7.85393e+01    4.01083e-06

           Step           Time
       20660000    41320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47556e+03    1.82625e+04    1.24290e+04    1.13645e+03   -2.85191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53045e+03    1.03754e+05    2.80491e+05   -1.72016e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19619e+04   -1.73058e+06    3.49552e+05   -1.38103e+06   -1.24312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.12294e+02    9.11639e+01    3.91552e-06

           Step           Time
       20665000    41330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69171e+03    1.84527e+04    1.22347e+04    1.12621e+03   -2.85599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46025e+03    1.03595e+05    2.79095e+05   -1.71567e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21567e+04   -1.72916e+06    3.48819e+05   -1.38034e+06   -1.24307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11190e+02    3.29087e+01    3.93361e-06

           Step           Time
       20670000    41340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35573e+03    1.83054e+04    1.25639e+04    1.09989e+03   -2.88489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62220e+03    1.03625e+05    2.77204e+05   -1.71608e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21224e+04   -1.72958e+06    3.48924e+05   -1.38066e+06   -1.24306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11290e+02   -3.07254e+00    4.12225e-06

           Step           Time
       20675000    41350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49250e+03    1.83550e+04    1.24750e+04    1.03583e+03   -2.85667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56479e+03    1.03848e+05    2.77038e+05   -1.71359e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21279e+04   -1.72862e+06    3.48078e+05   -1.38054e+06   -1.24304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.10678e+02   -9.91611e+01    4.09256e-06

           Step           Time
       20680000    41360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59472e+03    1.84859e+04    1.23461e+04    1.01583e+03   -2.85136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46704e+03    1.03563e+05    2.80572e+05   -1.71746e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21486e+04   -1.73107e+06    3.48079e+05   -1.38299e+06   -1.24299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.11630e+02   -6.38738e+00    4.04567e-06

           Step           Time
       20685000    41370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79472e+03    1.86187e+04    1.23347e+04    1.12020e+03   -2.88933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35652e+03    1.03861e+05    2.76875e+05   -1.71397e+04   -2.14467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21448e+04   -1.72759e+06    3.49136e+05   -1.37846e+06   -1.24292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10772e+02   -1.49650e+02    4.14323e-06

           Step           Time
       20690000    41380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61768e+03    1.83749e+04    1.23703e+04    1.13977e+03   -2.86484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39609e+03    1.03972e+05    2.80250e+05   -1.71810e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20465e+04   -1.73078e+06    3.50173e+05   -1.38061e+06   -1.24292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14267e+02   -2.11788e+02    2.04592e+01    4.00248e-06

           Step           Time
       20695000    41390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39020e+03    1.83166e+04    1.24368e+04    1.07226e+03   -2.81193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60328e+03    1.04068e+05    2.81464e+05   -1.72122e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21842e+04   -1.73087e+06    3.47936e+05   -1.38293e+06   -1.24284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.12557e+02    1.13897e+02    4.00349e-06

           Step           Time
       20700000    41400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62816e+03    1.80284e+04    1.23282e+04    1.09111e+03   -2.87413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66310e+03    1.03919e+05    2.77821e+05   -1.71558e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21100e+04   -1.72944e+06    3.50159e+05   -1.37928e+06   -1.24284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14254e+02   -2.11168e+02   -1.89847e+01    4.19549e-06

           Step           Time
       20705000    41410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55413e+03    1.79302e+04    1.23882e+04    1.10382e+03   -2.90078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59829e+03    1.04558e+05    2.78698e+05   -1.71939e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21027e+04   -1.73037e+06    3.49305e+05   -1.38107e+06   -1.24277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.12105e+02    2.09008e+01    4.23656e-06

           Step           Time
       20710000    41420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39471e+03    1.82407e+04    1.24075e+04    1.09357e+03   -2.86631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57998e+03    1.03955e+05    2.80387e+05   -1.71371e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21434e+04   -1.73044e+06    3.47289e+05   -1.38315e+06   -1.24274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11679e+02   -2.10708e+02    4.41136e+01    3.97231e-06

           Step           Time
       20715000    41430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58962e+03    1.80690e+04    1.24250e+04    1.14421e+03   -2.90583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47887e+03    1.04820e+05    2.78811e+05   -1.71748e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22329e+04   -1.72986e+06    3.49283e+05   -1.38058e+06   -1.24272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13468e+02   -2.11635e+02   -2.13317e+01    4.09332e-06

           Step           Time
       20720000    41440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63054e+03    1.83200e+04    1.26013e+04    1.17110e+03   -2.87043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50445e+03    1.04295e+05    2.78922e+05   -1.71730e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20390e+04   -1.72927e+06    3.50014e+05   -1.37925e+06   -1.24268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14124e+02   -2.11591e+02    6.71400e+00    3.98615e-06

           Step           Time
       20725000    41450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39604e+03    1.83685e+04    1.25080e+04    1.10075e+03   -2.81302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53566e+03    1.04016e+05    2.77786e+05   -1.71679e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19883e+04   -1.73098e+06    3.48833e+05   -1.38215e+06   -1.24265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.11464e+02   -4.34339e+01    3.85626e-06

           Step           Time
       20730000    41460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44303e+03    1.82813e+04    1.25697e+04    1.10885e+03   -2.85042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55707e+03    1.03689e+05    2.77182e+05   -1.72000e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21036e+04   -1.73090e+06    3.48303e+05   -1.38260e+06   -1.24265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.12254e+02   -2.20919e+01    4.12832e-06

           Step           Time
       20735000    41470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66350e+03    1.81502e+04    1.23874e+04    1.11469e+03   -2.79086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41774e+03    1.04392e+05    2.79742e+05   -1.71370e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21494e+04   -1.73014e+06    3.49727e+05   -1.38041e+06   -1.24260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13867e+02   -2.10706e+02   -2.18872e+01    4.02270e-06

           Step           Time
       20740000    41480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74285e+03    1.86285e+04    1.22873e+04    1.04568e+03   -2.76733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55400e+03    1.03758e+05    2.77141e+05   -1.71457e+04   -2.14552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21431e+04   -1.72814e+06    3.50269e+05   -1.37787e+06   -1.24253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14352e+02   -2.10919e+02   -6.13917e+01    3.87406e-06

           Step           Time
       20745000    41490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39842e+03    1.83109e+04    1.21250e+04    9.73676e+02   -2.63987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39864e+03    1.03811e+05    2.78009e+05   -1.71262e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21001e+04   -1.73179e+06    3.49258e+05   -1.38253e+06   -1.24257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10439e+02   -8.62172e+01    4.02262e-06

           Step           Time
       20750000    41500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52581e+03    1.84375e+04    1.25054e+04    1.11179e+03   -2.91728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45499e+03    1.03866e+05    2.79182e+05   -1.71242e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22458e+04   -1.72848e+06    3.48847e+05   -1.37964e+06   -1.24252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10390e+02    1.73579e+00    3.96986e-06

           Step           Time
       20755000    41510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50290e+03    1.86994e+04    1.24143e+04    1.08927e+03   -2.79431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49969e+03    1.04079e+05    2.78862e+05   -1.71337e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20609e+04   -1.72830e+06    3.50090e+05   -1.37822e+06   -1.24251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14192e+02   -2.10625e+02    1.30093e+01    3.86361e-06

           Step           Time
       20760000    41520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41576e+03    1.80190e+04    1.23410e+04    1.09345e+03   -2.87172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43188e+03    1.03973e+05    2.78974e+05   -1.72090e+04   -2.15283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.73456e+06    3.47652e+05   -1.38691e+06   -1.24252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12004e+02   -2.12476e+02   -6.07205e+01    4.14408e-06

           Step           Time
       20765000    41530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58267e+03    1.86008e+04    1.23298e+04    1.18849e+03   -2.86495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50849e+03    1.04155e+05    2.80677e+05   -1.71827e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19868e+04   -1.72951e+06    3.49744e+05   -1.37977e+06   -1.24240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.11830e+02    7.87462e+01    4.18702e-06

           Step           Time
       20770000    41540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70699e+03    1.84674e+04    1.22552e+04    1.12791e+03   -2.93512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42457e+03    1.04295e+05    2.80668e+05   -1.71713e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20630e+04   -1.73039e+06    3.48492e+05   -1.38189e+06   -1.24242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.11548e+02   -8.35288e+00    3.99061e-06

           Step           Time
       20775000    41550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53035e+03    1.87173e+04    1.23250e+04    1.06858e+03   -2.94078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51416e+03    1.04042e+05    2.79103e+05   -1.71680e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20428e+04   -1.73162e+06    3.48169e+05   -1.38345e+06   -1.24238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11468e+02   -5.50397e+01    3.84901e-06

           Step           Time
       20780000    41560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46779e+03    1.83877e+04    1.23748e+04    1.21387e+03   -3.00212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45858e+03    1.04410e+05    2.80421e+05   -1.71948e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21247e+04   -1.72980e+06    3.47285e+05   -1.38251e+06   -1.24236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11674e+02   -2.12128e+02    6.68042e+01    4.02562e-06

           Step           Time
       20785000    41570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33462e+03    1.82561e+04    1.21449e+04    1.09789e+03   -2.82525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49583e+03    1.04885e+05    2.77797e+05   -1.71623e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22145e+04   -1.72981e+06    3.50023e+05   -1.37979e+06   -1.24239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.11327e+02   -2.75785e+01    4.05487e-06

           Step           Time
       20790000    41580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37240e+03    1.82433e+04    1.23595e+04    1.02369e+03   -2.87320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45100e+03    1.04899e+05    2.80228e+05   -1.71655e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22220e+04   -1.73055e+06    3.49324e+05   -1.38123e+06   -1.24235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11406e+02    3.35591e+01    4.18643e-06

           Step           Time
       20795000    41590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29414e+03    1.83856e+04    1.24414e+04    1.13874e+03   -2.92104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45432e+03    1.04675e+05    2.79267e+05   -1.71450e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20007e+04   -1.73140e+06    3.48184e+05   -1.38322e+06   -1.24231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10902e+02   -1.32702e+00    4.03393e-06

           Step           Time
       20800000    41600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46409e+03    1.84098e+04    1.23395e+04    1.16501e+03   -2.97302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45620e+03    1.03872e+05    2.78631e+05   -1.71728e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21392e+04   -1.72930e+06    3.49524e+05   -1.37978e+06   -1.24230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13684e+02   -2.11584e+02   -2.43189e+00    4.05852e-06

           Step           Time
       20805000    41610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69936e+03    1.81738e+04    1.25428e+04    1.17425e+03   -3.00674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53702e+03    1.04140e+05    2.81315e+05   -1.71835e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19813e+04   -1.73017e+06    3.47330e+05   -1.38284e+06   -1.24222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11715e+02   -2.11850e+02    1.13234e+02    3.95563e-06

           Step           Time
       20810000    41620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50174e+03    1.81149e+04    1.23591e+04    1.14420e+03   -2.88587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38883e+03    1.04434e+05    2.79146e+05   -1.71606e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21425e+04   -1.73028e+06    3.50126e+05   -1.38015e+06   -1.24225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14224e+02   -2.11284e+02   -7.53240e+00    3.94492e-06

           Step           Time
       20815000    41630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34851e+03    1.79460e+04    1.25730e+04    1.14574e+03   -2.95267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55424e+03    1.03949e+05    2.79269e+05   -1.71799e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21261e+04   -1.73026e+06    3.49395e+05   -1.38086e+06   -1.24228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.11760e+02    5.32471e+01    4.20209e-06

           Step           Time
       20820000    41640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86766e+03    1.84046e+04    1.24846e+04    1.02797e+03   -2.90813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36134e+03    1.03695e+05    2.77389e+05   -1.71564e+04   -2.14426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21687e+04   -1.72693e+06    3.48368e+05   -1.37856e+06   -1.24217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11182e+02   -4.58452e+01    3.99630e-06

           Step           Time
       20825000    41650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67422e+03    1.80702e+04    1.22945e+04    1.05166e+03   -2.86084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41969e+03    1.04256e+05    2.75114e+05   -1.71299e+04   -2.14350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20575e+04   -1.72856e+06    3.47958e+05   -1.38060e+06   -1.24216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10531e+02   -1.96638e+02    4.01425e-06

           Step           Time
       20830000    41660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61290e+03    1.82140e+04    1.24602e+04    1.08916e+03   -2.89080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47319e+03    1.04129e+05    2.79528e+05   -1.71524e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20963e+04   -1.72896e+06    3.48636e+05   -1.38032e+06   -1.24212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11083e+02   -1.10564e+00    3.99627e-06

           Step           Time
       20835000    41670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58091e+03    1.84183e+04    1.22813e+04    1.07237e+03   -2.90114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47505e+03    1.04055e+05    2.81027e+05   -1.72087e+04   -2.15400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18942e+04   -1.73331e+06    3.47124e+05   -1.38618e+06   -1.24208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11531e+02   -2.12470e+02    2.94137e+01    3.97846e-06

           Step           Time
       20840000    41680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80851e+03    1.87214e+04    1.22780e+04    1.05990e+03   -3.02274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45233e+03    1.04055e+05    2.77777e+05   -1.71743e+04   -2.14419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21830e+04   -1.72605e+06    3.48754e+05   -1.37730e+06   -1.24199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.11622e+02   -2.43942e+01    3.93460e-06

           Step           Time
       20845000    41690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35184e+03    1.80833e+04    1.23888e+04    1.08849e+03   -2.80257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43699e+03    1.04152e+05    2.77566e+05   -1.71342e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20147e+04   -1.73212e+06    3.46979e+05   -1.38514e+06   -1.24203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11400e+02   -2.10636e+02   -1.69793e+02    4.08619e-06

           Step           Time
       20850000    41700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64683e+03    1.85545e+04    1.22876e+04    1.05948e+03   -2.92329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47685e+03    1.04310e+05    2.78897e+05   -1.71706e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21920e+04   -1.72942e+06    3.48207e+05   -1.38122e+06   -1.24195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.11531e+02   -4.44431e+01    3.90704e-06

           Step           Time
       20855000    41710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37128e+03    1.81385e+04    1.24183e+04    1.06947e+03   -2.92496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50549e+03    1.03789e+05    2.77924e+05   -1.71673e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20558e+04   -1.72990e+06    3.48576e+05   -1.38132e+06   -1.24200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11450e+02   -1.14715e+01    4.07618e-06

           Step           Time
       20860000    41720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84942e+03    1.80898e+04    1.22442e+04    9.72089e+02   -2.81167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37347e+03    1.03579e+05    2.76612e+05   -1.71560e+04   -2.14617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21423e+04   -1.73027e+06    3.49621e+05   -1.38065e+06   -1.24197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.11172e+02   -1.33951e+02    4.18269e-06

           Step           Time
       20865000    41730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66427e+03    1.80479e+04    1.25189e+04    1.18421e+03   -2.98466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60474e+03    1.03702e+05    2.79559e+05   -1.71599e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20893e+04   -1.72877e+06    3.49919e+05   -1.37885e+06   -1.24192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.11268e+02   -8.18377e+00    4.04755e-06

           Step           Time
       20870000    41740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73391e+03    1.82972e+04    1.24860e+04    1.07700e+03   -3.00073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40444e+03    1.03864e+05    2.77657e+05   -1.71736e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21314e+04   -1.73009e+06    3.48694e+05   -1.38140e+06   -1.24189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11606e+02   -5.90007e+01    4.06727e-06

           Step           Time
       20875000    41750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58009e+03    1.82194e+04    1.24165e+04    1.01462e+03   -2.87845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46161e+03    1.03968e+05    2.80288e+05   -1.71398e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20087e+04   -1.72942e+06    3.49919e+05   -1.37950e+06   -1.24190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.10774e+02    3.46751e+01    4.09482e-06

           Step           Time
       20880000    41760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53299e+03    1.83642e+04    1.25455e+04    1.05298e+03   -2.99932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58738e+03    1.04259e+05    2.78700e+05   -1.71756e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20651e+04   -1.73053e+06    3.48860e+05   -1.38167e+06   -1.24184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11655e+02    6.92284e+01    4.11885e-06

           Step           Time
       20885000    41770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35968e+03    1.85504e+04    1.23950e+04    1.06909e+03   -2.98893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49704e+03    1.03621e+05    2.78898e+05   -1.71131e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19940e+04   -1.72832e+06    3.48188e+05   -1.38013e+06   -1.24183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.10118e+02    1.58280e+01    4.24008e-06

           Step           Time
       20890000    41780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58056e+03    1.78008e+04    1.25517e+04    1.10358e+03   -2.88865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66223e+03    1.04148e+05    2.77666e+05   -1.72032e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19974e+04   -1.73062e+06    3.50065e+05   -1.38056e+06   -1.24184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14170e+02   -2.12334e+02    1.25568e+01    4.00904e-06

           Step           Time
       20895000    41790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39572e+03    1.79229e+04    1.24192e+04    1.15172e+03   -2.87270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53713e+03    1.04458e+05    2.77013e+05   -1.71918e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72911e+06    3.48324e+05   -1.38079e+06   -1.24177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.12053e+02   -1.08811e+02    4.15299e-06

           Step           Time
       20900000    41800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76241e+03    1.82517e+04    1.21924e+04    1.12346e+03   -2.96309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41475e+03    1.03435e+05    2.78643e+05   -1.71879e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17971e+04   -1.73021e+06    3.48045e+05   -1.38217e+06   -1.24168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.11958e+02   -2.59970e+01    3.94494e-06

           Step           Time
       20905000    41810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39117e+03    1.85628e+04    1.25217e+04    1.13079e+03   -2.93696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29696e+03    1.04111e+05    2.78408e+05   -1.71247e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21801e+04   -1.72972e+06    3.50256e+05   -1.37946e+06   -1.24172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14341e+02   -2.10404e+02   -6.18987e+01    4.09955e-06

           Step           Time
       20910000    41820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51714e+03    1.84516e+04    1.24601e+04    1.12959e+03   -2.92725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51759e+03    1.03879e+05    2.78479e+05   -1.71708e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21792e+04   -1.72894e+06    3.47964e+05   -1.38098e+06   -1.24165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12284e+02   -2.11535e+02   -3.38360e+00    4.27617e-06

           Step           Time
       20915000    41830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52151e+03    1.84576e+04    1.23595e+04    1.17188e+03   -2.92382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48524e+03    1.03965e+05    2.80750e+05   -1.71523e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20931e+04   -1.73138e+06    3.51166e+05   -1.38021e+06   -1.24158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15158e+02   -2.11082e+02    3.52014e+01    3.99004e-06

           Step           Time
       20920000    41840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45527e+03    1.85845e+04    1.23452e+04    1.08112e+03   -2.91884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47759e+03    1.04490e+05    2.78534e+05   -1.71511e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21591e+04   -1.72887e+06    3.50221e+05   -1.37865e+06   -1.24153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14310e+02   -2.11052e+02   -3.64961e+01    3.90920e-06

           Step           Time
       20925000    41850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61627e+03    1.83047e+04    1.25189e+04    1.10917e+03   -2.83540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46252e+03    1.03656e+05    2.80624e+05   -1.71308e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19975e+04   -1.72815e+06    3.49575e+05   -1.37857e+06   -1.24154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13730e+02   -2.10554e+02    4.39649e+00    4.08466e-06

           Step           Time
       20930000    41860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40488e+03    1.83824e+04    1.24254e+04    1.14379e+03   -2.87913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58706e+03    1.03937e+05    2.77660e+05   -1.71839e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22614e+04   -1.72919e+06    3.49501e+05   -1.37969e+06   -1.24148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.11860e+02    3.38342e+01    4.09292e-06

           Step           Time
       20935000    41870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78060e+03    1.77493e+04    1.23729e+04    1.07821e+03   -2.89621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44633e+03    1.04415e+05    2.80538e+05   -1.71680e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22100e+04   -1.72855e+06    3.47722e+05   -1.38083e+06   -1.24148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.11467e+02    4.42587e+01    4.04794e-06

           Step           Time
       20940000    41880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47037e+03    1.85586e+04    1.23261e+04    1.11438e+03   -2.88018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52161e+03    1.03545e+05    2.80862e+05   -1.71457e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21449e+04   -1.72875e+06    3.48948e+05   -1.37980e+06   -1.24143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10919e+02    9.52932e+01    3.93114e-06

           Step           Time
       20945000    41890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47521e+03    1.86880e+04    1.24055e+04    1.05923e+03   -2.92645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47248e+03    1.03573e+05    2.80596e+05   -1.71665e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21709e+04   -1.72975e+06    3.48426e+05   -1.38132e+06   -1.24139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11430e+02    1.17727e+02    4.24381e-06

           Step           Time
       20950000    41900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64074e+03    1.81205e+04    1.24403e+04    1.08069e+03   -2.78572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54906e+03    1.03838e+05    2.80406e+05   -1.71664e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21173e+04   -1.73024e+06    3.48316e+05   -1.38192e+06   -1.24134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11428e+02    8.32307e+01    4.17114e-06

           Step           Time
       20955000    41910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22534e+03    1.81750e+04    1.24726e+04    1.06191e+03   -3.00570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51157e+03    1.04131e+05    2.77510e+05   -1.71882e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22555e+04   -1.73046e+06    3.46823e+05   -1.38364e+06   -1.24134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.11964e+02   -1.05751e+02    4.08567e-06

           Step           Time
       20960000    41920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47336e+03    1.80391e+04    1.21805e+04    1.04000e+03   -2.91222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43555e+03    1.04071e+05    2.80195e+05   -1.71460e+04   -2.15241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22840e+04   -1.73275e+06    3.48702e+05   -1.38405e+06   -1.24130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.10925e+02   -9.52860e+00    3.99611e-06

           Step           Time
       20965000    41930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58694e+03    1.80386e+04    1.22339e+04    1.08721e+03   -2.92578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39707e+03    1.03987e+05    2.77797e+05   -1.71563e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22539e+04   -1.72900e+06    3.48035e+05   -1.38096e+06   -1.24123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.11179e+02   -1.35066e+02    4.03697e-06

           Step           Time
       20970000    41940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53997e+03    1.80066e+04    1.24977e+04    1.08324e+03   -2.76746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44989e+03    1.03757e+05    2.78632e+05   -1.71877e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22711e+04   -1.73145e+06    3.47187e+05   -1.38427e+06   -1.24120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11587e+02   -2.11953e+02   -8.20204e+01    4.03162e-06

           Step           Time
       20975000    41950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39649e+03    1.81928e+04    1.22771e+04    1.08478e+03   -2.89592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54469e+03    1.04588e+05    2.81061e+05   -1.72013e+04   -2.15363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20168e+04   -1.73256e+06    3.50158e+05   -1.38240e+06   -1.24117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14253e+02   -2.12288e+02    8.37657e+01    4.08144e-06

           Step           Time
       20980000    41960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66147e+03    1.82093e+04    1.24325e+04    1.06913e+03   -2.86721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43674e+03    1.04200e+05    2.77452e+05   -1.71504e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21748e+04   -1.73087e+06    3.47677e+05   -1.38319e+06   -1.24111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11034e+02   -1.47305e+02    3.93468e-06

           Step           Time
       20985000    41970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59737e+03    1.86871e+04    1.25252e+04    1.09913e+03   -2.83067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54852e+03    1.03798e+05    2.78026e+05   -1.71730e+04   -2.14425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22365e+04   -1.72574e+06    3.49643e+05   -1.37610e+06   -1.24109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.11589e+02    5.00485e+01    4.15148e-06

Writing checkpoint, step 20985700 at Wed Dec 13 23:14:24 2023


           Step           Time
       20990000    41980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46579e+03    1.80759e+04    1.23227e+04    1.08895e+03   -2.80605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44500e+03    1.04110e+05    2.79691e+05   -1.72048e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20020e+04   -1.73139e+06    3.48668e+05   -1.38272e+06   -1.24107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.12373e+02   -6.87992e+00    4.13247e-06

           Step           Time
       20995000    41990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40835e+03    1.80921e+04    1.21990e+04    1.15061e+03   -2.84187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53885e+03    1.04243e+05    2.79021e+05   -1.71268e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20217e+04   -1.73164e+06    3.47029e+05   -1.38461e+06   -1.24102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11445e+02   -2.10456e+02   -9.80085e+00    3.94470e-06

           Step           Time
       21000000    42000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33786e+03    1.84577e+04    1.24591e+04    1.03587e+03   -2.76495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46090e+03    1.04120e+05    2.79645e+05   -1.71827e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22242e+04   -1.73143e+06    3.48139e+05   -1.38329e+06   -1.24099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12441e+02   -2.11829e+02   -2.12212e+01    4.07423e-06

           Step           Time
       21005000    42010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63950e+03    1.80765e+04    1.25265e+04    1.08550e+03   -2.71871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52414e+03    1.04387e+05    2.81268e+05   -1.71840e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.72962e+06    3.47122e+05   -1.38250e+06   -1.24088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11528e+02   -2.11861e+02    4.27234e+01    4.14454e-06

           Step           Time
       21010000    42020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76307e+03    1.85491e+04    1.24404e+04    1.11077e+03   -2.85268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44364e+03    1.04791e+05    2.79642e+05   -1.71314e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21113e+04   -1.72744e+06    3.48899e+05   -1.37854e+06   -1.24085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10569e+02   -6.88810e+00    4.06838e-06

           Step           Time
       21015000    42030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46995e+03    1.84323e+04    1.24581e+04    1.09887e+03   -2.89131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47968e+03    1.04078e+05    2.78334e+05   -1.71228e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.72857e+06    3.48737e+05   -1.37984e+06   -1.24088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10357e+02   -5.43768e+01    3.98123e-06

           Step           Time
       21020000    42040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82830e+03    1.84380e+04    1.24077e+04    1.00038e+03   -2.89253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46045e+03    1.03872e+05    2.77730e+05   -1.71721e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21901e+04   -1.72902e+06    3.48871e+05   -1.38015e+06   -1.24083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11568e+02   -6.32306e+01    4.10860e-06

           Step           Time
       21025000    42050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77918e+03    1.86812e+04    1.25646e+04    1.08980e+03   -2.83982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46088e+03    1.04332e+05    2.77900e+05   -1.71399e+04   -2.14587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21824e+04   -1.72686e+06    3.50032e+05   -1.37683e+06   -1.24078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14140e+02   -2.10776e+02   -1.04580e+02    3.92912e-06

           Step           Time
       21030000    42060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48487e+03    1.84242e+04    1.25520e+04    1.04392e+03   -2.90181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53465e+03    1.03870e+05    2.77327e+05   -1.71494e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19915e+04   -1.72963e+06    3.48976e+05   -1.38065e+06   -1.24075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11011e+02   -8.22719e+01    4.01106e-06

           Step           Time
       21035000    42070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54795e+03    1.78649e+04    1.23601e+04    1.08776e+03   -2.74472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42766e+03    1.04747e+05    2.78761e+05   -1.71969e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18897e+04   -1.73140e+06    3.48958e+05   -1.38244e+06   -1.24077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.12180e+02   -3.03490e+01    3.86186e-06

           Step           Time
       21040000    42080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61497e+03    1.83264e+04    1.24067e+04    1.03412e+03   -2.86539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53017e+03    1.04032e+05    2.77474e+05   -1.71540e+04   -2.14511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21678e+04   -1.72754e+06    3.48431e+05   -1.37911e+06   -1.24073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11122e+02   -3.13381e+01    4.02211e-06

           Step           Time
       21045000    42090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67719e+03    1.84855e+04    1.21970e+04    1.05687e+03   -2.85120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49534e+03    1.04252e+05    2.78184e+05   -1.71742e+04   -2.14516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22320e+04   -1.72660e+06    3.50171e+05   -1.37643e+06   -1.24068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.11621e+02    2.08114e+01    4.03357e-06

           Step           Time
       21050000    42100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54579e+03    1.78816e+04    1.23996e+04    9.90269e+02   -2.75566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50194e+03    1.04703e+05    2.80668e+05   -1.71723e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19849e+04   -1.73058e+06    3.49815e+05   -1.38076e+06   -1.24062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.11573e+02    3.07561e+01    4.02026e-06

           Step           Time
       21055000    42110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70435e+03    1.81778e+04    1.25797e+04    1.13261e+03   -2.92447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47243e+03    1.04414e+05    2.79110e+05   -1.71628e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21574e+04   -1.72975e+06    3.46770e+05   -1.38298e+06   -1.24059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11213e+02   -2.11338e+02   -3.67150e+01    4.04487e-06

           Step           Time
       21060000    42120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38690e+03    1.87073e+04    1.23696e+04    1.07285e+03   -2.88217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56174e+03    1.04358e+05    2.78888e+05   -1.71553e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21521e+04   -1.72931e+06    3.48334e+05   -1.38098e+06   -1.24056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.11156e+02    2.31833e+01    4.14291e-06

           Step           Time
       21065000    42130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44028e+03    1.79284e+04    1.24517e+04    1.05017e+03   -2.86849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59107e+03    1.04426e+05    2.79391e+05   -1.71902e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19620e+04   -1.73112e+06    3.49310e+05   -1.38181e+06   -1.24055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.12015e+02    9.13454e+01    4.13972e-06

           Step           Time
       21070000    42140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45081e+03    1.79317e+04    1.25470e+04    1.14940e+03   -2.98775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65686e+03    1.05197e+05    2.82399e+05   -1.71612e+04   -2.15451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22042e+04   -1.73112e+06    3.49292e+05   -1.38183e+06   -1.24053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.11301e+02    1.48292e+02    4.04412e-06

           Step           Time
       21075000    42150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62410e+03    1.84372e+04    1.23791e+04    1.06239e+03   -2.86235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40488e+03    1.04579e+05    2.80870e+05   -1.71757e+04   -2.15326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21816e+04   -1.73176e+06    3.50274e+05   -1.38148e+06   -1.24048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14357e+02   -2.11656e+02    5.48027e+01    4.03489e-06

           Step           Time
       21080000    42160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58521e+03    1.84457e+04    1.23996e+04    1.07560e+03   -3.00184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43401e+03    1.04522e+05    2.80245e+05   -1.71337e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19248e+04   -1.72998e+06    3.48736e+05   -1.38124e+06   -1.24047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10625e+02   -4.36194e+00    4.01358e-06

           Step           Time
       21085000    42170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57504e+03    1.79556e+04    1.23276e+04    1.16637e+03   -2.81102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56640e+03    1.04220e+05    2.80707e+05   -1.71874e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22464e+04   -1.73021e+06    3.48465e+05   -1.38175e+06   -1.24046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.11945e+02    8.76674e+01    4.13487e-06

           Step           Time
       21090000    42180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50679e+03    1.84904e+04    1.25175e+04    1.06726e+03   -2.85578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52907e+03    1.04082e+05    2.78343e+05   -1.71598e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21034e+04   -1.72677e+06    3.47625e+05   -1.37915e+06   -1.24040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.11265e+02   -3.73827e+01    3.89968e-06

           Step           Time
       21095000    42190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71159e+03    1.80769e+04    1.23312e+04    1.06301e+03   -2.81009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48855e+03    1.04602e+05    2.77851e+05   -1.71834e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19994e+04   -1.72788e+06    3.48773e+05   -1.37911e+06   -1.24041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11847e+02    1.36439e+01    4.04113e-06

           Step           Time
       21100000    42200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66269e+03    1.79890e+04    1.26415e+04    1.05344e+03   -2.91997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47442e+03    1.04608e+05    2.79505e+05   -1.71972e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21603e+04   -1.73022e+06    3.49218e+05   -1.38100e+06   -1.24041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.12187e+02    1.46092e+01    4.10058e-06

           Step           Time
       21105000    42210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42245e+03    1.83253e+04    1.23524e+04    1.06556e+03   -2.97310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50011e+03    1.04597e+05    2.79210e+05   -1.71615e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21717e+04   -1.72939e+06    3.47472e+05   -1.38192e+06   -1.24033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11842e+02   -2.11307e+02    2.35121e+01    4.07493e-06

           Step           Time
       21110000    42220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65722e+03    1.80550e+04    1.25173e+04    1.12442e+03   -2.90774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47533e+03    1.04453e+05    2.76646e+05   -1.71231e+04   -2.14439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22203e+04   -1.72727e+06    3.49931e+05   -1.37734e+06   -1.24036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14049e+02   -2.10365e+02   -1.43379e+02    4.17938e-06

           Step           Time
       21115000    42230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72959e+03    1.80677e+04    1.24014e+04    1.15840e+03   -2.82314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52353e+03    1.04280e+05    2.78115e+05   -1.71584e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20181e+04   -1.73032e+06    3.48506e+05   -1.38181e+06   -1.24033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.11231e+02   -7.17767e+01    4.08966e-06

           Step           Time
       21120000    42240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50594e+03    1.79116e+04    1.23691e+04    1.13520e+03   -2.80291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65113e+03    1.04276e+05    2.79351e+05   -1.72166e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18844e+04   -1.73307e+06    3.47940e+05   -1.38513e+06   -1.24031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.12664e+02    3.59462e+01    4.07459e-06

           Step           Time
       21125000    42250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22707e+03    1.79744e+04    1.24587e+04    1.16626e+03   -2.90824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55855e+03    1.04499e+05    2.81506e+05   -1.71859e+04   -2.15234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21546e+04   -1.73089e+06    3.49231e+05   -1.38166e+06   -1.24028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.11907e+02    1.45512e+02    4.15133e-06

           Step           Time
       21130000    42260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60842e+03    1.80052e+04    1.23313e+04    1.07907e+03   -2.78397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54108e+03    1.03780e+05    2.80056e+05   -1.71813e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21594e+04   -1.72998e+06    3.48942e+05   -1.38104e+06   -1.24023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11796e+02    8.29253e+01    4.00420e-06

           Step           Time
       21135000    42270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41180e+03    1.84691e+04    1.25373e+04    1.07654e+03   -2.94207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41061e+03    1.04372e+05    2.78077e+05   -1.71656e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21859e+04   -1.72921e+06    3.49704e+05   -1.37951e+06   -1.24021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11408e+02   -5.25826e+01    3.95625e-06

           Step           Time
       21140000    42280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65875e+03    1.80602e+04    1.23340e+04    1.14346e+03   -2.87375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42494e+03    1.04121e+05    2.76527e+05   -1.71346e+04   -2.14545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20666e+04   -1.72912e+06    3.49921e+05   -1.37920e+06   -1.24023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.10646e+02   -1.35340e+02    4.06876e-06

           Step           Time
       21145000    42290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66791e+03    1.79671e+04    1.24642e+04    1.00473e+03   -2.99428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55778e+03    1.04253e+05    2.81493e+05   -1.71873e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19420e+04   -1.73081e+06    3.48808e+05   -1.38200e+06   -1.24014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11942e+02    1.16409e+02    3.98173e-06

           Step           Time
       21150000    42300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70208e+03    1.82394e+04    1.23795e+04    1.03529e+03   -2.86622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53475e+03    1.04617e+05    2.80582e+05   -1.72070e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19640e+04   -1.73055e+06    3.49628e+05   -1.38092e+06   -1.24012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13777e+02   -2.12429e+02    1.05227e+02    3.97276e-06

           Step           Time
       21155000    42310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56421e+03    1.80694e+04    1.24509e+04    1.18799e+03   -2.86221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39117e+03    1.04447e+05    2.80797e+05   -1.71295e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21187e+04   -1.72981e+06    3.48647e+05   -1.38117e+06   -1.24011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10521e+02    3.73236e+01    4.07628e-06

           Step           Time
       21160000    42320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45899e+03    1.84980e+04    1.24918e+04    1.04274e+03   -2.86730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44596e+03    1.04568e+05    2.76992e+05   -1.71356e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21980e+04   -1.72961e+06    3.47672e+05   -1.38194e+06   -1.24006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12022e+02   -2.10670e+02   -1.20564e+02    4.18192e-06

           Step           Time
       21165000    42330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38441e+03    1.82592e+04    1.24234e+04    1.12184e+03   -2.86733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47136e+03    1.04179e+05    2.78742e+05   -1.71833e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22149e+04   -1.72956e+06    3.50134e+05   -1.37943e+06   -1.24008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14232e+02   -2.11844e+02    4.88286e+01    4.02003e-06

           Step           Time
       21170000    42340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85916e+03    1.79378e+04    1.25782e+04    1.19172e+03   -2.88448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41387e+03    1.04233e+05    2.78312e+05   -1.71552e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21660e+04   -1.72890e+06    3.48476e+05   -1.38042e+06   -1.24002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11151e+02   -9.27643e+01    4.03792e-06

           Step           Time
       21175000    42350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61085e+03    1.82489e+04    1.24554e+04    1.13667e+03   -2.80096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44935e+03    1.04184e+05    2.77395e+05   -1.71655e+04   -2.14519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21976e+04   -1.72747e+06    3.49167e+05   -1.37831e+06   -1.23997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.11406e+02   -5.37843e+00    4.10960e-06

           Step           Time
       21180000    42360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48526e+03    1.84017e+04    1.23823e+04    1.03273e+03   -2.77906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49119e+03    1.04279e+05    2.80321e+05   -1.71862e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19520e+04   -1.73116e+06    3.50001e+05   -1.38116e+06   -1.23994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14113e+02   -2.11915e+02    4.83593e+01    3.95719e-06

           Step           Time
       21185000    42370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40516e+03    1.84468e+04    1.23281e+04    1.03122e+03   -2.93548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58135e+03    1.03729e+05    2.77823e+05   -1.71738e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19158e+04   -1.72962e+06    3.48373e+05   -1.38124e+06   -1.23990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.11610e+02   -2.07991e+01    4.20939e-06

           Step           Time
       21190000    42380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47507e+03    1.84329e+04    1.25533e+04    1.07164e+03   -2.85390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55323e+03    1.03971e+05    2.79802e+05   -1.71918e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21681e+04   -1.72945e+06    3.49648e+05   -1.37980e+06   -1.23987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.12054e+02    7.33005e+01    4.11965e-06

           Step           Time
       21195000    42390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58694e+03    1.84983e+04    1.24112e+04    1.04530e+03   -2.86995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47825e+03    1.03849e+05    2.81470e+05   -1.71731e+04   -2.15429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21919e+04   -1.73280e+06    3.48331e+05   -1.38447e+06   -1.23979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.11592e+02    1.24586e+00    4.24350e-06

           Step           Time
       21200000    42400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51154e+03    1.79846e+04    1.23998e+04    1.07086e+03   -2.88175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48871e+03    1.04311e+05    2.79398e+05   -1.71164e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23802e+04   -1.72854e+06    3.48908e+05   -1.37963e+06   -1.23977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10200e+02   -4.32199e+01    3.89197e-06

           Step           Time
       21205000    42410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55609e+03    1.82576e+04    1.24228e+04    1.03729e+03   -2.86923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48423e+03    1.03896e+05    2.76397e+05   -1.71595e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22411e+04   -1.72984e+06    3.49319e+05   -1.38052e+06   -1.23978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.11258e+02   -6.29469e+01    4.16586e-06

           Step           Time
       21210000    42420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46375e+03    1.81015e+04    1.23700e+04    1.12467e+03   -2.92165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59890e+03    1.04213e+05    2.81147e+05   -1.71796e+04   -2.15409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.73305e+06    3.48223e+05   -1.38483e+06   -1.23971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.11752e+02    6.04583e+01    4.15634e-06

           Step           Time
       21215000    42430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70051e+03    1.80317e+04    1.23809e+04    1.05260e+03   -2.91196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42140e+03    1.04768e+05    2.78998e+05   -1.71722e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19319e+04   -1.73250e+06    3.47145e+05   -1.38535e+06   -1.23965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11550e+02   -2.11569e+02   -6.76111e+01    4.10491e-06

           Step           Time
       21220000    42440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54182e+03    1.82093e+04    1.24706e+04    1.07912e+03   -2.81338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50999e+03    1.04797e+05    2.77739e+05   -1.71822e+04   -2.14621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21549e+04   -1.72770e+06    3.47984e+05   -1.37972e+06   -1.23965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.11816e+02    5.59876e+01    4.08812e-06

           Step           Time
       21225000    42450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54677e+03    1.83053e+04    1.23743e+04    1.06593e+03   -2.88722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43111e+03    1.04052e+05    2.80112e+05   -1.71337e+04   -2.15217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22068e+04   -1.73209e+06    3.47405e+05   -1.38469e+06   -1.23963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11782e+02   -2.10623e+02    6.22982e+00    4.07739e-06

           Step           Time
       21230000    42460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14419e+03    1.80983e+04    1.24940e+04    1.10562e+03   -2.86451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35986e+03    1.04081e+05    2.80243e+05   -1.71782e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22709e+04   -1.72713e+06    3.50165e+05   -1.37697e+06   -1.23956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.11719e+02    4.83435e+01    4.19480e-06

           Step           Time
       21235000    42470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66880e+03    1.83358e+04    1.24915e+04    1.05849e+03   -2.85253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52315e+03    1.03844e+05    2.78906e+05   -1.71576e+04   -2.14614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20517e+04   -1.72727e+06    3.48034e+05   -1.37923e+06   -1.23952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11212e+02    7.60907e+01    3.98061e-06

           Step           Time
       21240000    42480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65028e+03    1.81374e+04    1.25444e+04    1.13887e+03   -2.81232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44280e+03    1.04124e+05    2.79558e+05   -1.71699e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19346e+04   -1.73122e+06    3.47625e+05   -1.38359e+06   -1.23953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.11514e+02   -4.51269e+01    3.88979e-06

           Step           Time
       21245000    42490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23358e+03    1.81596e+04    1.24740e+04    1.04800e+03   -2.82557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61576e+03    1.04452e+05    2.78958e+05   -1.71534e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.73206e+06    3.49625e+05   -1.38244e+06   -1.23948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13775e+02   -2.11108e+02    3.17556e+01    4.09561e-06

           Step           Time
       21250000    42500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42147e+03    1.84273e+04    1.24477e+04    1.17565e+03   -2.86784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53107e+03    1.04715e+05    2.79250e+05   -1.71606e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20690e+04   -1.72979e+06    3.49008e+05   -1.38079e+06   -1.23943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11286e+02   -5.74459e+00    3.91530e-06

           Step           Time
       21255000    42510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49249e+03    1.81887e+04    1.23781e+04    1.03253e+03   -2.81307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49428e+03    1.04369e+05    2.77668e+05   -1.71931e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19335e+04   -1.73139e+06    3.49351e+05   -1.38204e+06   -1.23943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.12085e+02   -5.82483e+01    4.02110e-06

           Step           Time
       21260000    42520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59304e+03    1.82167e+04    1.24160e+04    1.10574e+03   -2.84735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50011e+03    1.04685e+05    2.79185e+05   -1.71752e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18656e+04   -1.73090e+06    3.49602e+05   -1.38130e+06   -1.23937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.11646e+02   -4.57970e+01    4.00797e-06

           Step           Time
       21265000    42530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27207e+03    1.85902e+04    1.23420e+04    1.00957e+03   -2.89991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44805e+03    1.04131e+05    2.78507e+05   -1.71467e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20415e+04   -1.73179e+06    3.47575e+05   -1.38421e+06   -1.23936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.10943e+02   -1.11437e+02    4.08341e-06

           Step           Time
       21270000    42540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56403e+03    1.83766e+04    1.24945e+04    1.08204e+03   -2.94051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44819e+03    1.04817e+05    2.78036e+05   -1.71699e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22420e+04   -1.72935e+06    3.48607e+05   -1.38074e+06   -1.23932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11514e+02   -5.49698e+01    3.97903e-06

           Step           Time
       21275000    42550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60804e+03    1.80421e+04    1.23991e+04    1.05288e+03   -2.81389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52938e+03    1.04653e+05    2.80736e+05   -1.72055e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20133e+04   -1.72931e+06    3.48068e+05   -1.38124e+06   -1.23928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.12391e+02    8.73495e+01    4.00309e-06

           Step           Time
       21280000    42560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58081e+03    1.84982e+04    1.25223e+04    1.17519e+03   -2.90859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33440e+03    1.04283e+05    2.80102e+05   -1.71688e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22037e+04   -1.73028e+06    3.49271e+05   -1.38101e+06   -1.23927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11487e+02    4.84632e+00    4.22310e-06

           Step           Time
       21285000    42570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75459e+03    1.86314e+04    1.27932e+04    1.11905e+03   -2.94914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51396e+03    1.04013e+05    2.78760e+05   -1.71935e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22279e+04   -1.72935e+06    3.50242e+05   -1.37911e+06   -1.23922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14329e+02   -2.12095e+02    3.16946e+01    4.09655e-06

           Step           Time
       21290000    42580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44680e+03    1.84329e+04    1.25419e+04    1.09074e+03   -2.97913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50815e+03    1.04506e+05    2.78568e+05   -1.71425e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21449e+04   -1.72945e+06    3.50227e+05   -1.37923e+06   -1.23920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14315e+02   -2.10841e+02   -4.23544e+00    3.91046e-06

           Step           Time
       21295000    42590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35364e+03    1.82964e+04    1.23689e+04    1.12261e+03   -2.91491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41543e+03    1.04223e+05    2.77467e+05   -1.71134e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23335e+04   -1.72843e+06    3.48506e+05   -1.37992e+06   -1.23920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.10126e+02   -1.26807e+02    4.13698e-06

           Step           Time
       21300000    42600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45314e+03    1.84233e+04    1.24122e+04    1.06851e+03   -2.83228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63721e+03    1.04070e+05    2.79065e+05   -1.71360e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21680e+04   -1.72920e+06    3.48227e+05   -1.38097e+06   -1.23913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10681e+02    4.22143e+01    4.09567e-06

           Step           Time
       21305000    42610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53187e+03    1.79591e+04    1.23906e+04    1.10225e+03   -2.85356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45517e+03    1.04233e+05    2.80640e+05   -1.71286e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20379e+04   -1.73054e+06    3.48067e+05   -1.38247e+06   -1.23911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.10499e+02   -2.05282e+01    4.09005e-06

           Step           Time
       21310000    42620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62301e+03    1.83286e+04    1.24717e+04    1.07812e+03   -2.94688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37259e+03    1.04018e+05    2.80609e+05   -1.71837e+04   -2.15225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.73181e+06    3.49026e+05   -1.38278e+06   -1.23911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11853e+02    5.85853e+01    4.09293e-06

           Step           Time
       21315000    42630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60476e+03    1.87140e+04    1.23299e+04    1.04703e+03   -2.96033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48306e+03    1.03857e+05    2.78902e+05   -1.71830e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21921e+04   -1.73289e+06    3.49030e+05   -1.38386e+06   -1.23903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11835e+02   -4.98154e+01    3.97411e-06

           Step           Time
       21320000    42640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39953e+03    1.77944e+04    1.23361e+04    9.67382e+02   -2.81719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53701e+03    1.04255e+05    2.78904e+05   -1.72156e+04   -2.15141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20242e+04   -1.73323e+06    3.47227e+05   -1.38600e+06   -1.23902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11622e+02   -2.12639e+02   -3.32933e+00    3.99264e-06

           Step           Time
       21325000    42650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70839e+03    1.80391e+04    1.20915e+04    1.14305e+03   -2.70030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62287e+03    1.03949e+05    2.78979e+05   -1.72190e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20778e+04   -1.73241e+06    3.49729e+05   -1.38268e+06   -1.23900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.12724e+02   -3.75080e+00    4.19883e-06

           Step           Time
       21330000    42660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69368e+03    1.80551e+04    1.25427e+04    1.07282e+03   -2.81228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58128e+03    1.04325e+05    2.78027e+05   -1.71196e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22668e+04   -1.72742e+06    3.47553e+05   -1.37987e+06   -1.23894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11916e+02   -2.10279e+02   -6.72265e+01    4.16768e-06

           Step           Time
       21335000    42670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53027e+03    1.80040e+04    1.24987e+04    1.13655e+03   -2.90424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52498e+03    1.04275e+05    2.80667e+05   -1.71919e+04   -2.15209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21456e+04   -1.73140e+06    3.47736e+05   -1.38367e+06   -1.23887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12080e+02   -2.12055e+02    2.92243e+01    4.08273e-06

           Step           Time
       21340000    42680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21934e+03    1.82212e+04    1.25436e+04    1.04429e+03   -2.88117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45073e+03    1.04203e+05    2.80942e+05   -1.71604e+04   -2.15327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20199e+04   -1.73266e+06    3.48356e+05   -1.38431e+06   -1.23886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11280e+02    3.29753e+01    4.07204e-06

           Step           Time
       21345000    42690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60883e+03    1.83100e+04    1.22886e+04    1.05127e+03   -2.77920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48697e+03    1.04038e+05    2.78350e+05   -1.71257e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20303e+04   -1.73052e+06    3.49053e+05   -1.38146e+06   -1.23884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.10428e+02   -7.46667e+01    4.02421e-06

           Step           Time
       21350000    42700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51381e+03    1.83573e+04    1.26594e+04    1.16048e+03   -2.75487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39615e+03    1.04068e+05    2.76797e+05   -1.71646e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23394e+04   -1.72970e+06    3.48547e+05   -1.38115e+06   -1.23876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.11384e+02   -1.17274e+02    3.93970e-06

           Step           Time
       21355000    42710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34078e+03    1.81723e+04    1.25659e+04    1.08977e+03   -2.89888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59504e+03    1.03977e+05    2.79887e+05   -1.71614e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20445e+04   -1.73044e+06    3.48703e+05   -1.38174e+06   -1.23875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11304e+02    4.98125e+01    4.10750e-06

           Step           Time
       21360000    42720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64838e+03    1.85848e+04    1.24834e+04    1.03847e+03   -2.95832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57882e+03    1.04095e+05    2.76959e+05   -1.71610e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22402e+04   -1.72923e+06    3.48823e+05   -1.38041e+06   -1.23867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11294e+02   -1.01090e+02    4.02591e-06

           Step           Time
       21365000    42730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48662e+03    1.80799e+04    1.24038e+04    1.12155e+03   -2.84306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48344e+03    1.04357e+05    2.80032e+05   -1.71811e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21177e+04   -1.73191e+06    3.49249e+05   -1.38266e+06   -1.23868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11790e+02    2.91166e+01    4.04293e-06

           Step           Time
       21370000    42740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60295e+03    1.83605e+04    1.24017e+04    1.03036e+03   -2.77443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41221e+03    1.04609e+05    2.76959e+05   -1.71650e+04   -2.14557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20397e+04   -1.72809e+06    3.50783e+05   -1.37731e+06   -1.23866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14814e+02   -2.11394e+02   -4.23381e+01    4.20976e-06

           Step           Time
       21375000    42750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74216e+03    1.80179e+04    1.24132e+04    1.08271e+03   -2.79248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40685e+03    1.04227e+05    2.78374e+05   -1.70930e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22749e+04   -1.72894e+06    3.47813e+05   -1.38113e+06   -1.23862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.09626e+02   -1.54903e+02    4.16444e-06

           Step           Time
       21380000    42760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56658e+03    1.82698e+04    1.24180e+04    1.21581e+03   -2.78093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70602e+03    1.04476e+05    2.77846e+05   -1.71920e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19908e+04   -1.72757e+06    3.49362e+05   -1.37820e+06   -1.23853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.12059e+02    5.39341e+01    4.10235e-06

           Step           Time
       21385000    42770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41723e+03    1.84319e+04    1.24360e+04    1.06328e+03   -2.91710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45624e+03    1.04271e+05    2.77172e+05   -1.71196e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21295e+04   -1.72798e+06    3.50942e+05   -1.37704e+06   -1.23855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14956e+02   -2.10279e+02   -2.72845e+01    4.12123e-06

           Step           Time
       21390000    42780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62850e+03    1.83901e+04    1.25178e+04    1.13441e+03   -2.88622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61616e+03    1.04334e+05    2.78533e+05   -1.71557e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21412e+04   -1.72930e+06    3.47429e+05   -1.38187e+06   -1.23847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11804e+02   -2.11164e+02   -2.59634e+01    3.96611e-06

           Step           Time
       21395000    42790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65241e+03    1.82468e+04    1.24586e+04    1.12250e+03   -2.82373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56074e+03    1.04312e+05    2.79127e+05   -1.71343e+04   -2.14671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23591e+04   -1.72682e+06    3.50167e+05   -1.37666e+06   -1.23850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.10639e+02    3.31267e+01    4.08774e-06

           Step           Time
       21400000    42800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69517e+03    1.83603e+04    1.24634e+04    1.04585e+03   -2.91708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46841e+03    1.04180e+05    2.80521e+05   -1.71762e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21444e+04   -1.73094e+06    3.49996e+05   -1.38094e+06   -1.23848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14108e+02   -2.11670e+02    2.62333e+01    4.15660e-06

           Step           Time
       21405000    42810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39874e+03    1.81049e+04    1.24626e+04    1.03788e+03   -2.95014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64279e+03    1.03818e+05    2.77564e+05   -1.71611e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20190e+04   -1.73069e+06    3.49590e+05   -1.38110e+06   -1.23848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.11297e+02   -2.82353e+01    4.11089e-06

           Step           Time
       21410000    42820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53663e+03    1.85541e+04    1.25749e+04    1.08347e+03   -2.88880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57286e+03    1.04421e+05    2.76920e+05   -1.71704e+04   -2.14359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23273e+04   -1.72566e+06    3.48293e+05   -1.37737e+06   -1.23836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.11525e+02    4.44778e+01    4.14172e-06

           Step           Time
       21415000    42830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50258e+03    1.84977e+04    1.23874e+04    1.08505e+03   -2.79526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53505e+03    1.03891e+05    2.77422e+05   -1.72004e+04   -2.14425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20275e+04   -1.72689e+06    3.48950e+05   -1.37794e+06   -1.23837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.12264e+02    8.96666e+00    4.14293e-06

           Step           Time
       21420000    42840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38772e+03    1.83670e+04    1.22148e+04    1.11135e+03   -2.83198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53496e+03    1.04454e+05    2.76799e+05   -1.71239e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19857e+04   -1.72972e+06    3.48466e+05   -1.38125e+06   -1.23837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.10383e+02   -9.73967e+01    4.27181e-06

           Step           Time
       21425000    42850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.10933e+03    1.80500e+04    1.25075e+04    1.09819e+03   -2.91025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62290e+03    1.05165e+05    2.78643e+05   -1.72144e+04   -2.15150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20678e+04   -1.73237e+06    3.47928e+05   -1.38444e+06   -1.23827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.12610e+02    4.52658e+01    4.03164e-06

           Step           Time
       21430000    42860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67007e+03    1.85484e+04    1.24288e+04    1.11060e+03   -2.91182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41286e+03    1.04317e+05    2.77801e+05   -1.71248e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20622e+04   -1.72747e+06    3.49223e+05   -1.37825e+06   -1.23821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.10405e+02   -7.52239e+01    4.10048e-06

           Step           Time
       21435000    42870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35999e+03    1.81883e+04    1.25174e+04    1.13293e+03   -2.89550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49649e+03    1.04247e+05    2.79077e+05   -1.71654e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20114e+04   -1.73246e+06    3.49854e+05   -1.38261e+06   -1.23821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.11402e+02   -4.60679e+01    4.06625e-06

           Step           Time
       21440000    42880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50940e+03    1.83089e+04    1.22991e+04    1.13666e+03   -2.84927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49644e+03    1.04655e+05    2.80276e+05   -1.71301e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21607e+04   -1.72796e+06    3.49568e+05   -1.37839e+06   -1.23817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.10537e+02    5.85953e+01    4.11592e-06

           Step           Time
       21445000    42890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55048e+03    1.81220e+04    1.24879e+04    1.16135e+03   -2.82593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41846e+03    1.04198e+05    2.79328e+05   -1.71696e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19896e+04   -1.73063e+06    3.49343e+05   -1.38129e+06   -1.23815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11506e+02   -3.78250e+01    4.11554e-06

           Step           Time
       21450000    42900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47077e+03    1.78014e+04    1.26037e+04    1.13219e+03   -2.95832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55561e+03    1.04209e+05    2.77478e+05   -1.71742e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23291e+04   -1.73097e+06    3.47523e+05   -1.38344e+06   -1.23813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11889e+02   -2.11620e+02   -4.25125e+01    4.04491e-06

           Step           Time
       21455000    42910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43621e+03    1.82471e+04    1.24381e+04    1.03636e+03   -2.89354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59590e+03    1.04218e+05    2.79335e+05   -1.71680e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21501e+04   -1.73022e+06    3.47146e+05   -1.38307e+06   -1.23808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11550e+02   -2.11467e+02    2.66555e+01    4.04516e-06

           Step           Time
       21460000    42920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55115e+03    1.82404e+04    1.26029e+04    1.04715e+03   -2.94972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47192e+03    1.04310e+05    2.79642e+05   -1.71540e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21655e+04   -1.72982e+06    3.49672e+05   -1.38014e+06   -1.23801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11123e+02   -2.33553e+01    4.09385e-06

           Step           Time
       21465000    42930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33761e+03    1.84723e+04    1.25578e+04    1.14582e+03   -2.84607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56327e+03    1.04256e+05    2.78740e+05   -1.71290e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22209e+04   -1.72922e+06    3.48788e+05   -1.38043e+06   -1.23799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10510e+02    2.71042e+01    4.06915e-06

           Step           Time
       21470000    42940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66173e+03    1.86301e+04    1.25477e+04    1.07839e+03   -2.85733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48496e+03    1.04123e+05    2.82334e+05   -1.71775e+04   -2.15263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20613e+04   -1.72974e+06    3.51175e+05   -1.37857e+06   -1.23795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15166e+02   -2.11702e+02    1.23111e+02    4.09234e-06

           Step           Time
       21475000    42950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52012e+03    1.83983e+04    1.22722e+04    1.09854e+03   -2.89728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62448e+03    1.03949e+05    2.79602e+05   -1.71291e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22282e+04   -1.72893e+06    3.49742e+05   -1.37918e+06   -1.23790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.10511e+02    3.74765e+01    3.96604e-06

           Step           Time
       21480000    42960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48380e+03    1.81342e+04    1.25248e+04    1.09700e+03   -2.89619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45144e+03    1.04319e+05    2.77773e+05   -1.71832e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20863e+04   -1.72941e+06    3.47982e+05   -1.38143e+06   -1.23789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11841e+02   -9.16482e+01    4.08645e-06

           Step           Time
       21485000    42970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49961e+03    1.83673e+04    1.24987e+04    1.08048e+03   -2.94660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41813e+03    1.04114e+05    2.78357e+05   -1.71790e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21629e+04   -1.73014e+06    3.49675e+05   -1.38046e+06   -1.23786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.11737e+02    2.52717e+01    3.92459e-06

           Step           Time
       21490000    42980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43718e+03    1.75773e+04    1.26044e+04    1.22096e+03   -2.88408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49277e+03    1.04565e+05    2.81507e+05   -1.71803e+04   -2.15396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20683e+04   -1.73255e+06    3.48614e+05   -1.38394e+06   -1.23783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11770e+02    6.72109e+01    3.87841e-06

           Step           Time
       21495000    42990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61833e+03    1.84088e+04    1.23660e+04    9.79300e+02   -2.82275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47968e+03    1.04069e+05    2.75339e+05   -1.71552e+04   -2.14481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19906e+04   -1.72954e+06    3.49956e+05   -1.37958e+06   -1.23782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.11153e+02   -1.01586e+02    4.00463e-06

           Step           Time
       21500000    43000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34483e+03    1.85828e+04    1.22393e+04    1.06917e+03   -2.87447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45004e+03    1.04144e+05    2.77864e+05   -1.71448e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23290e+04   -1.72956e+06    3.48414e+05   -1.38115e+06   -1.23776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10897e+02   -4.89451e+01    4.09597e-06

           Step           Time
       21505000    43010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65061e+03    1.80993e+04    1.24273e+04    1.11742e+03   -2.77847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39841e+03    1.04204e+05    2.80116e+05   -1.71052e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21409e+04   -1.72945e+06    3.49071e+05   -1.38038e+06   -1.23771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.09924e+02    5.77885e+00    4.11470e-06

           Step           Time
       21510000    43020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44403e+03    1.81590e+04    1.25215e+04    1.08373e+03   -2.79165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49157e+03    1.04478e+05    2.78932e+05   -1.71760e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20165e+04   -1.73018e+06    3.48477e+05   -1.38170e+06   -1.23770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11663e+02    4.58051e+00    4.07791e-06

           Step           Time
       21515000    43030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78066e+03    1.85909e+04    1.24392e+04    1.03073e+03   -2.91156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50022e+03    1.04126e+05    2.78250e+05   -1.71587e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20021e+04   -1.72773e+06    3.50529e+05   -1.37720e+06   -1.23761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14586e+02   -2.11238e+02    1.77711e-01    3.99962e-06

           Step           Time
       21520000    43040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75956e+03    1.81036e+04    1.22919e+04    1.13493e+03   -2.94393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50611e+03    1.04148e+05    2.80099e+05   -1.71754e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20638e+04   -1.72956e+06    3.47865e+05   -1.38169e+06   -1.23757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.11649e+02   -2.80579e-01    3.81345e-06

           Step           Time
       21525000    43050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52908e+03    1.85670e+04    1.24711e+04    1.07509e+03   -3.00989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50999e+03    1.03969e+05    2.75408e+05   -1.71523e+04   -2.14457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22454e+04   -1.72896e+06    3.49802e+05   -1.37915e+06   -1.23755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13934e+02   -2.11081e+02   -1.00968e+02    3.93569e-06

           Step           Time
       21530000    43060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59911e+03    1.83136e+04    1.24293e+04    1.04253e+03   -3.00847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42003e+03    1.04275e+05    2.77547e+05   -1.71783e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20155e+04   -1.73012e+06    3.47180e+05   -1.38294e+06   -1.23756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11581e+02   -2.11720e+02   -8.61633e+01    3.87895e-06

           Step           Time
       21535000    43070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34710e+03    1.81835e+04    1.24847e+04    1.12653e+03   -2.88640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65269e+03    1.04916e+05    2.78453e+05   -1.71819e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20528e+04   -1.72905e+06    3.50131e+05   -1.37892e+06   -1.23746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14229e+02   -2.11809e+02    5.45804e+01    4.01856e-06

           Step           Time
       21540000    43080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64986e+03    1.85078e+04    1.24629e+04    1.08322e+03   -2.89671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46592e+03    1.04395e+05    2.78318e+05   -1.71127e+04   -2.14617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22424e+04   -1.72705e+06    3.49807e+05   -1.37724e+06   -1.23749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13938e+02   -2.10109e+02   -9.84583e+01    4.24102e-06

           Step           Time
       21545000    43090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54660e+03    1.85516e+04    1.24599e+04    1.07709e+03   -2.95804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41357e+03    1.04239e+05    2.77852e+05   -1.71385e+04   -2.14473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22837e+04   -1.72640e+06    3.49807e+05   -1.37660e+06   -1.23743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13938e+02   -2.10743e+02   -3.69891e+01    4.17283e-06

           Step           Time
       21550000    43100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40686e+03    1.84660e+04    1.24463e+04    1.03335e+03   -2.84363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46431e+03    1.04901e+05    2.77482e+05   -1.71116e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21353e+04   -1.72706e+06    3.48767e+05   -1.37829e+06   -1.23743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10082e+02   -2.14939e+01    3.97178e-06

           Step           Time
       21555000    43110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80855e+03    1.80404e+04    1.24959e+04    1.14606e+03   -2.81564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43581e+03    1.04859e+05    2.77028e+05   -1.71479e+04   -2.14513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22033e+04   -1.72708e+06    3.49279e+05   -1.37780e+06   -1.23736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.10973e+02   -5.26655e+01    4.02813e-06

           Step           Time
       21560000    43120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48744e+03    1.80401e+04    1.26723e+04    1.18932e+03   -3.01032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61516e+03    1.04689e+05    2.81639e+05   -1.71924e+04   -2.15217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21299e+04   -1.72991e+06    3.49410e+05   -1.38050e+06   -1.23735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.12067e+02    1.50098e+02    3.97156e-06

           Step           Time
       21565000    43130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54325e+03    1.86448e+04    1.23782e+04    1.08956e+03   -2.91184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39117e+03    1.04563e+05    2.78174e+05   -1.71696e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21616e+04   -1.73061e+06    3.49635e+05   -1.38097e+06   -1.23731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.11506e+02   -6.75910e+01    3.96888e-06

           Step           Time
       21570000    43140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64483e+03    1.79121e+04    1.25490e+04    1.07554e+03   -2.97121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46254e+03    1.04925e+05    2.81092e+05   -1.71376e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20658e+04   -1.73107e+06    3.47627e+05   -1.38345e+06   -1.23730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11982e+02   -2.10719e+02   -1.59157e+00    4.10946e-06

           Step           Time
       21575000    43150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69148e+03    1.84150e+04    1.25603e+04    1.16320e+03   -2.83412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43878e+03    1.04316e+05    2.80110e+05   -1.72051e+04   -2.15212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19838e+04   -1.73148e+06    3.48754e+05   -1.38272e+06   -1.23722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.12382e+02    6.12878e+01    4.08079e-06

           Step           Time
       21580000    43160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56938e+03    1.81960e+04    1.24536e+04    1.16017e+03   -2.98032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49628e+03    1.04782e+05    2.80566e+05   -1.71849e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20368e+04   -1.73022e+06    3.48285e+05   -1.38193e+06   -1.23719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11883e+02    1.08581e+02    4.06533e-06

           Step           Time
       21585000    43170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69305e+03    1.79320e+04    1.24460e+04    1.11325e+03   -2.96371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42964e+03    1.04343e+05    2.77919e+05   -1.71550e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19009e+04   -1.73066e+06    3.47318e+05   -1.38334e+06   -1.23719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11704e+02   -2.11147e+02   -6.95339e+01    4.13634e-06

           Step           Time
       21590000    43180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42981e+03    1.79583e+04    1.24658e+04    1.13146e+03   -2.75849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49366e+03    1.04392e+05    2.79364e+05   -1.71154e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21066e+04   -1.72859e+06    3.48757e+05   -1.37983e+06   -1.23719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10175e+02   -5.51311e+01    4.25635e-06

           Step           Time
       21595000    43190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57911e+03    1.81104e+04    1.25252e+04    1.09543e+03   -2.73519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51995e+03    1.04932e+05    2.78809e+05   -1.71735e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22272e+04   -1.73042e+06    3.49705e+05   -1.38072e+06   -1.23711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11603e+02   -6.83196e+01    4.10674e-06

           Step           Time
       21600000    43200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39005e+03    1.82561e+04    1.22178e+04    1.11405e+03   -2.74164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48546e+03    1.04360e+05    2.80296e+05   -1.71447e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21918e+04   -1.73013e+06    3.48329e+05   -1.38180e+06   -1.23713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.10893e+02    3.92545e+01    4.06072e-06

           Step           Time
       21605000    43210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40836e+03    1.84418e+04    1.25898e+04    1.10419e+03   -2.81904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59017e+03    1.04338e+05    2.78712e+05   -1.71827e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19451e+04   -1.72849e+06    3.49205e+05   -1.37929e+06   -1.23710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11829e+02    7.34304e+01    3.97810e-06

           Step           Time
       21610000    43220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50709e+03    1.78532e+04    1.24479e+04    1.11591e+03   -2.89190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49547e+03    1.04798e+05    2.80549e+05   -1.71560e+04   -2.15228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20198e+04   -1.73154e+06    3.46107e+05   -1.38544e+06   -1.23705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10617e+02   -2.11173e+02   -6.16963e+00    3.87485e-06

           Step           Time
       21615000    43230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36474e+03    1.79982e+04    1.24569e+04    1.14473e+03   -3.00426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50271e+03    1.05194e+05    2.79865e+05   -1.71486e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21466e+04   -1.72952e+06    3.48083e+05   -1.38143e+06   -1.23702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.10990e+02    6.67091e+01    4.18293e-06

           Step           Time
       21620000    43240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41977e+03    1.80463e+04    1.23044e+04    1.06392e+03   -2.83548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58279e+03    1.04768e+05    2.80944e+05   -1.71506e+04   -2.15323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20406e+04   -1.73205e+06    3.47208e+05   -1.38484e+06   -1.23698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11606e+02   -2.11039e+02    1.05913e+01    4.12359e-06

           Step           Time
       21625000    43250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43328e+03    1.83581e+04    1.24816e+04    1.09130e+03   -2.85497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45062e+03    1.04105e+05    2.78611e+05   -1.71625e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20463e+04   -1.73145e+06    3.49208e+05   -1.38224e+06   -1.23697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11332e+02   -8.01398e+01    4.13197e-06

           Step           Time
       21630000    43260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53460e+03    1.87084e+04    1.25084e+04    1.10601e+03   -2.78271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42807e+03    1.03977e+05    2.79654e+05   -1.71830e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20988e+04   -1.72902e+06    3.48902e+05   -1.38012e+06   -1.23693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11836e+02   -8.40018e+00    4.15924e-06

           Step           Time
       21635000    43270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69156e+03    1.82952e+04    1.24151e+04    1.15062e+03   -2.81158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42868e+03    1.04318e+05    2.80847e+05   -1.71535e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21517e+04   -1.72964e+06    3.51595e+05   -1.37805e+06   -1.23691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15543e+02   -2.11110e+02    2.81906e+01    4.11056e-06

           Step           Time
       21640000    43280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71488e+03    1.79028e+04    1.26383e+04    1.07949e+03   -2.80596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42614e+03    1.04337e+05    2.78551e+05   -1.71762e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18200e+04   -1.73132e+06    3.47522e+05   -1.38380e+06   -1.23683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.11669e+02   -5.10598e+01    4.17391e-06

           Step           Time
       21645000    43290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62120e+03    1.81158e+04    1.25770e+04    1.12438e+03   -2.89655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47762e+03    1.04411e+05    2.80073e+05   -1.71570e+04   -2.15228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19808e+04   -1.73195e+06    3.48069e+05   -1.38388e+06   -1.23680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.11197e+02   -3.98838e+01    3.94482e-06

           Step           Time
       21650000    43300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63618e+03    1.82591e+04    1.25897e+04    1.11200e+03   -2.77018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44627e+03    1.04049e+05    2.81242e+05   -1.71497e+04   -2.15212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22133e+04   -1.73050e+06    3.47629e+05   -1.38287e+06   -1.23676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.11018e+02    1.66189e+01    3.94904e-06

           Step           Time
       21655000    43310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50077e+03    1.80110e+04    1.23421e+04    9.74025e+02   -2.89554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52010e+03    1.04284e+05    2.82288e+05   -1.71543e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20245e+04   -1.72856e+06    3.48619e+05   -1.37994e+06   -1.23676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11129e+02    2.25012e+02    4.10157e-06

Writing checkpoint, step 21655300 at Wed Dec 13 23:29:24 2023


           Step           Time
       21660000    43320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64653e+03    1.83330e+04    1.22724e+04    1.13899e+03   -2.70301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59883e+03    1.04005e+05    2.79174e+05   -1.72006e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19985e+04   -1.72852e+06    3.49640e+05   -1.37888e+06   -1.23670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.12270e+02    9.46984e+01    3.95717e-06

           Step           Time
       21665000    43330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58813e+03    1.81615e+04    1.24250e+04    1.14897e+03   -2.90019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55355e+03    1.04369e+05    2.77790e+05   -1.71692e+04   -2.14481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21442e+04   -1.72670e+06    3.50505e+05   -1.37620e+06   -1.23675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14565e+02   -2.11498e+02    6.32842e+01    4.18488e-06

           Step           Time
       21670000    43340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62122e+03    1.87384e+04    1.24682e+04    1.13828e+03   -2.80387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48117e+03    1.04212e+05    2.78320e+05   -1.71881e+04   -2.14442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21505e+04   -1.72528e+06    3.50472e+05   -1.37481e+06   -1.23666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14535e+02   -2.11961e+02    9.99253e+01    3.97654e-06

           Step           Time
       21675000    43350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64691e+03    1.80778e+04    1.24278e+04    1.03174e+03   -2.66360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50595e+03    1.03940e+05    2.79477e+05   -1.72018e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.73087e+06    3.49527e+05   -1.38134e+06   -1.23668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.12299e+02    5.32046e+01    3.93303e-06

           Step           Time
       21680000    43360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46437e+03    1.77077e+04    1.24741e+04    1.19125e+03   -2.92258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63807e+03    1.03889e+05    2.80540e+05   -1.71774e+04   -2.15258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20388e+04   -1.73273e+06    3.48596e+05   -1.38414e+06   -1.23666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.11699e+02    6.17530e+01    4.02577e-06

           Step           Time
       21685000    43370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59266e+03    1.84220e+04    1.24316e+04    1.14666e+03   -2.90770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56909e+03    1.03847e+05    2.78038e+05   -1.71028e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21877e+04   -1.72832e+06    3.48998e+05   -1.37933e+06   -1.23659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.09867e+02   -8.94006e+01    4.08217e-06

           Step           Time
       21690000    43380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53576e+03    1.76444e+04    1.21850e+04    1.01137e+03   -2.81537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57443e+03    1.04876e+05    2.79614e+05   -1.71649e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22037e+04   -1.73006e+06    3.48123e+05   -1.38193e+06   -1.23661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11392e+02    4.75290e+01    4.04898e-06

           Step           Time
       21695000    43390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45787e+03    1.80679e+04    1.25029e+04    1.02842e+03   -2.90196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55988e+03    1.04314e+05    2.79302e+05   -1.71903e+04   -2.15171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18611e+04   -1.73271e+06    3.47521e+05   -1.38519e+06   -1.23657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.12017e+02   -4.50833e+01    3.97411e-06

           Step           Time
       21700000    43400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48953e+03    1.81991e+04    1.23714e+04    1.15162e+03   -2.83994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54174e+03    1.04245e+05    2.81234e+05   -1.71453e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21138e+04   -1.73059e+06    3.48774e+05   -1.38182e+06   -1.23654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10910e+02    7.05189e+01    4.04063e-06

           Step           Time
       21705000    43410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53318e+03    1.80768e+04    1.23783e+04    1.14278e+03   -2.86707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53772e+03    1.04261e+05    2.77566e+05   -1.71393e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20030e+04   -1.72846e+06    3.50341e+05   -1.37812e+06   -1.23651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14418e+02   -2.10760e+02   -9.90056e+01    4.13515e-06

           Step           Time
       21710000    43420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49538e+03    1.82469e+04    1.25227e+04    1.09544e+03   -3.03654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53345e+03    1.03972e+05    2.73598e+05   -1.71594e+04   -2.14380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21075e+04   -1.73043e+06    3.48522e+05   -1.38191e+06   -1.23640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.11255e+02   -2.49002e+02    3.96441e-06

           Step           Time
       21715000    43430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32583e+03    1.82651e+04    1.24567e+04    1.08905e+03   -2.90290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55589e+03    1.04287e+05    2.78568e+05   -1.71590e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22762e+04   -1.72924e+06    3.48979e+05   -1.38026e+06   -1.23644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.11246e+02   -3.25275e+01    4.08119e-06

           Step           Time
       21720000    43440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50854e+03    1.83215e+04    1.23080e+04    1.10890e+03   -2.78991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46117e+03    1.04032e+05    2.79070e+05   -1.71550e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19404e+04   -1.73018e+06    3.49333e+05   -1.38085e+06   -1.23640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.11147e+02   -2.53102e+01    4.00622e-06

           Step           Time
       21725000    43450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70198e+03    1.84694e+04    1.24606e+04    9.98105e+02   -2.84528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58354e+03    1.03665e+05    2.77682e+05   -1.71980e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20915e+04   -1.72905e+06    3.50368e+05   -1.37868e+06   -1.23634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14442e+02   -2.12206e+02    1.05089e+01    4.06092e-06

           Step           Time
       21730000    43460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54412e+03    1.82560e+04    1.26020e+04    1.16408e+03   -2.93278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53705e+03    1.04369e+05    2.77680e+05   -1.71898e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21759e+04   -1.72810e+06    3.50094e+05   -1.37801e+06   -1.23636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14196e+02   -2.12005e+02    6.72034e+01    4.03603e-06

           Step           Time
       21735000    43470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38347e+03    1.81066e+04    1.25536e+04    1.13627e+03   -2.91228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48047e+03    1.04188e+05    2.80532e+05   -1.71787e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21684e+04   -1.72993e+06    3.47270e+05   -1.38266e+06   -1.23629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11661e+02   -2.11730e+02    4.60060e+01    3.98352e-06

           Step           Time
       21740000    43480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64409e+03    1.80306e+04    1.26427e+04    1.15946e+03   -2.94826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45303e+03    1.04167e+05    2.80817e+05   -1.71852e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22120e+04   -1.72843e+06    3.50292e+05   -1.37814e+06   -1.23627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14373e+02   -2.11891e+02    3.31703e+01    4.08099e-06

           Step           Time
       21745000    43490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58048e+03    1.81712e+04    1.25242e+04    1.06206e+03   -2.88798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52050e+03    1.04301e+05    2.76757e+05   -1.71423e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19955e+04   -1.73046e+06    3.46621e+05   -1.38384e+06   -1.23619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11079e+02   -2.10836e+02   -1.30900e+02    4.02729e-06

           Step           Time
       21750000    43500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52918e+03    1.80964e+04    1.22998e+04    1.09936e+03   -2.95866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61427e+03    1.04291e+05    2.80209e+05   -1.71466e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20131e+04   -1.73264e+06    3.47380e+05   -1.38526e+06   -1.23618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.10940e+02   -9.59019e+00    3.91876e-06

           Step           Time
       21755000    43510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56234e+03    1.82879e+04    1.24194e+04    1.09400e+03   -2.92294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48714e+03    1.03740e+05    2.81599e+05   -1.71477e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.73094e+06    3.48789e+05   -1.38215e+06   -1.23614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10967e+02    1.64681e+01    4.12364e-06

           Step           Time
       21760000    43520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21014e+03    1.82667e+04    1.24585e+04    1.04970e+03   -2.89250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62903e+03    1.04145e+05    2.79954e+05   -1.71631e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20620e+04   -1.72984e+06    3.47145e+05   -1.38269e+06   -1.23608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11549e+02   -2.11347e+02    9.48774e+01    4.03347e-06

           Step           Time
       21765000    43530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59198e+03    1.85224e+04    1.24504e+04    1.17050e+03   -2.94285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48279e+03    1.04164e+05    2.80002e+05   -1.71503e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21687e+04   -1.72759e+06    3.49757e+05   -1.37783e+06   -1.23605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.11032e+02    8.28431e+01    3.94369e-06

           Step           Time
       21770000    43540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47650e+03    1.84570e+04    1.23890e+04    1.02331e+03   -2.88305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48316e+03    1.04238e+05    2.79286e+05   -1.71433e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18939e+04   -1.73102e+06    3.49442e+05   -1.38158e+06   -1.23603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10859e+02   -1.28654e+01    4.02918e-06

           Step           Time
       21775000    43550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62245e+03    1.81477e+04    1.24927e+04    1.02761e+03   -2.88220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39958e+03    1.03904e+05    2.83643e+05   -1.71840e+04   -2.15475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20270e+04   -1.73156e+06    3.48616e+05   -1.38294e+06   -1.23601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11860e+02    9.63330e+01    4.10583e-06

           Step           Time
       21780000    43560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50878e+03    1.81083e+04    1.22991e+04    1.21744e+03   -2.78436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49963e+03    1.04374e+05    2.78291e+05   -1.71743e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20635e+04   -1.73098e+06    3.46812e+05   -1.38417e+06   -1.23599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11250e+02   -2.11621e+02   -3.84974e+01    3.80308e-06

           Step           Time
       21785000    43570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51538e+03    1.83673e+04    1.24015e+04    1.14716e+03   -2.76566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55950e+03    1.04498e+05    2.80148e+05   -1.71634e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20766e+04   -1.72734e+06    3.50954e+05   -1.37638e+06   -1.23598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14968e+02   -2.11354e+02    9.15549e+01    4.02214e-06

           Step           Time
       21790000    43580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47671e+03    1.77921e+04    1.24775e+04    1.09486e+03   -2.91653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59858e+03    1.04342e+05    2.79344e+05   -1.71539e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20535e+04   -1.72876e+06    3.48483e+05   -1.38028e+06   -1.23597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11120e+02    7.26001e+01    4.01397e-06

           Step           Time
       21795000    43590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55564e+03    1.83418e+04    1.24648e+04    1.07293e+03   -2.98709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44861e+03    1.04491e+05    2.79651e+05   -1.71516e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21254e+04   -1.73016e+06    3.48354e+05   -1.38180e+06   -1.23589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11063e+02    3.02431e+01    4.04522e-06

           Step           Time
       21800000    43600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50940e+03    1.78077e+04    1.24838e+04    1.08718e+03   -2.81509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46991e+03    1.04371e+05    2.77796e+05   -1.71370e+04   -2.14706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22089e+04   -1.72928e+06    3.49244e+05   -1.38004e+06   -1.23592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.10705e+02   -6.53023e+01    4.12060e-06

           Step           Time
       21805000    43610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46574e+03    1.83907e+04    1.25250e+04    1.10621e+03   -2.94278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47770e+03    1.04200e+05    2.77366e+05   -1.71623e+04   -2.14553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22097e+04   -1.72789e+06    3.48809e+05   -1.37908e+06   -1.23588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11326e+02    1.20882e+01    4.02318e-06

           Step           Time
       21810000    43620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20858e+03    1.82435e+04    1.22639e+04    1.14218e+03   -2.93837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55392e+03    1.04645e+05    2.79635e+05   -1.72009e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20961e+04   -1.73226e+06    3.49560e+05   -1.38270e+06   -1.23584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.12277e+02    5.82687e+01    4.03757e-06

           Step           Time
       21815000    43630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77126e+03    1.81854e+04    1.24105e+04    1.10166e+03   -2.88756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36799e+03    1.03899e+05    2.79781e+05   -1.71818e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21784e+04   -1.73100e+06    3.48137e+05   -1.38286e+06   -1.23578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11807e+02   -2.63606e+00    3.94978e-06

           Step           Time
       21820000    43640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77020e+03    1.81218e+04    1.23982e+04    1.19673e+03   -2.87012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42173e+03    1.03879e+05    2.78596e+05   -1.71572e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20775e+04   -1.72982e+06    3.49913e+05   -1.37991e+06   -1.23579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.11201e+02   -6.81548e+01    4.14462e-06

           Step           Time
       21825000    43650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59018e+03    1.84365e+04    1.24253e+04    1.10303e+03   -2.93116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39258e+03    1.04331e+05    2.78616e+05   -1.71382e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23373e+04   -1.72840e+06    3.48238e+05   -1.38016e+06   -1.23572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.10735e+02   -3.74814e+01    4.11188e-06

           Step           Time
       21830000    43660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78412e+03    1.81326e+04    1.23094e+04    1.08728e+03   -2.76522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48989e+03    1.04587e+05    2.77020e+05   -1.71524e+04   -2.14754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22862e+04   -1.72976e+06    3.48116e+05   -1.38164e+06   -1.23572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.11084e+02   -1.14583e+02    4.08449e-06

           Step           Time
       21835000    43670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51184e+03    1.83465e+04    1.23655e+04    1.10570e+03   -2.80106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57824e+03    1.04856e+05    2.78121e+05   -1.71071e+04   -2.14551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22524e+04   -1.72628e+06    3.50986e+05   -1.37530e+06   -1.23571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14996e+02   -2.09972e+02   -8.73052e+00    4.26660e-06

           Step           Time
       21840000    43680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46153e+03    1.84972e+04    1.24540e+04    1.17003e+03   -2.95749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50644e+03    1.04649e+05    2.80070e+05   -1.71843e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21556e+04   -1.73182e+06    3.49712e+05   -1.38211e+06   -1.23569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.11867e+02    4.09130e+00    4.06031e-06

           Step           Time
       21845000    43690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31023e+03    1.81222e+04    1.23873e+04    1.04351e+03   -2.90013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46788e+03    1.04296e+05    2.79685e+05   -1.71325e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22487e+04   -1.73020e+06    3.48548e+05   -1.38165e+06   -1.23568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10594e+02   -1.14672e+01    4.03798e-06

           Step           Time
       21850000    43700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53769e+03    1.83323e+04    1.24274e+04    1.09799e+03   -2.86689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49131e+03    1.04367e+05    2.80862e+05   -1.71843e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20356e+04   -1.72941e+06    3.49860e+05   -1.37955e+06   -1.23562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13986e+02   -2.11868e+02    1.51645e+02    4.16769e-06

           Step           Time
       21855000    43710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54549e+03    1.82917e+04    1.23602e+04    1.14389e+03   -2.75194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42505e+03    1.04916e+05    2.80218e+05   -1.71928e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21532e+04   -1.72826e+06    3.48547e+05   -1.37971e+06   -1.23556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.12079e+02    1.47384e+01    4.12109e-06

           Step           Time
       21860000    43720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24966e+03    1.80658e+04    1.24094e+04    1.11508e+03   -2.85568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54385e+03    1.04989e+05    2.78864e+05   -1.72103e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19630e+04   -1.73124e+06    3.48383e+05   -1.38285e+06   -1.23556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.12510e+02    6.40756e+01    4.01484e-06

           Step           Time
       21865000    43730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45514e+03    1.85039e+04    1.23603e+04    1.07127e+03   -2.76967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52916e+03    1.04448e+05    2.79498e+05   -1.71417e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20832e+04   -1.73000e+06    3.47434e+05   -1.38257e+06   -1.23550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11808e+02   -2.10820e+02    4.56638e+01    4.03242e-06

           Step           Time
       21870000    43740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50181e+03    1.83592e+04    1.23767e+04    1.05943e+03   -2.80621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37540e+03    1.04263e+05    2.81670e+05   -1.71788e+04   -2.15246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21482e+04   -1.73069e+06    3.49054e+05   -1.38164e+06   -1.23550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11733e+02    1.14548e+02    4.10970e-06

           Step           Time
       21875000    43750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27335e+03    1.82909e+04    1.23422e+04    1.07506e+03   -2.86625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59002e+03    1.04208e+05    2.81193e+05   -1.71685e+04   -2.15225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20556e+04   -1.73126e+06    3.46488e+05   -1.38477e+06   -1.23542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10960e+02   -2.11479e+02    1.24252e+02    3.94444e-06

           Step           Time
       21880000    43760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68789e+03    1.85091e+04    1.23455e+04    1.15004e+03   -2.88597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47727e+03    1.04357e+05    2.81199e+05   -1.71546e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20038e+04   -1.72959e+06    3.49008e+05   -1.38058e+06   -1.23541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11138e+02    4.45892e+01    3.99929e-06

           Step           Time
       21885000    43770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55150e+03    1.83694e+04    1.24507e+04    1.02991e+03   -2.87545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58498e+03    1.04281e+05    2.79700e+05   -1.71860e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21412e+04   -1.72944e+06    3.47759e+05   -1.38168e+06   -1.23537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12100e+02   -2.11909e+02    6.70759e+01    3.82249e-06

           Step           Time
       21890000    43780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44551e+03    1.83399e+04    1.24144e+04    1.13154e+03   -2.87687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48024e+03    1.04204e+05    2.78940e+05   -1.71908e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21474e+04   -1.72972e+06    3.47659e+05   -1.38206e+06   -1.23535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.12029e+02   -2.04418e+01    3.99507e-06

           Step           Time
       21895000    43790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47496e+03    1.80315e+04    1.23178e+04    1.06833e+03   -2.86346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47343e+03    1.04265e+05    2.80307e+05   -1.71673e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21639e+04   -1.73114e+06    3.46833e+05   -1.38431e+06   -1.23537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11269e+02   -2.11449e+02    1.99052e+01    3.95667e-06

           Step           Time
       21900000    43800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33744e+03    1.87306e+04    1.23101e+04    1.12871e+03   -2.89074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64520e+03    1.03790e+05    2.79625e+05   -1.71490e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22149e+04   -1.72948e+06    3.49954e+05   -1.37953e+06   -1.23532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.11000e+02    1.76524e+01    3.98379e-06

           Step           Time
       21905000    43810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59169e+03    1.81631e+04    1.24030e+04    1.02719e+03   -2.89156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43055e+03    1.04852e+05    2.78208e+05   -1.71466e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21851e+04   -1.72926e+06    3.48798e+05   -1.38046e+06   -1.23532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10940e+02   -1.08935e+02    3.84234e-06

           Step           Time
       21910000    43820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45665e+03    1.82481e+04    1.26380e+04    1.09054e+03   -2.82473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49309e+03    1.04695e+05    2.77322e+05   -1.71669e+04   -2.14455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20759e+04   -1.72653e+06    3.48640e+05   -1.37789e+06   -1.23533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11441e+02   -4.43905e+01    4.05582e-06

           Step           Time
       21915000    43830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46686e+03    1.82686e+04    1.25311e+04    1.15288e+03   -2.82124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47553e+03    1.04429e+05    2.79451e+05   -1.71875e+04   -2.15207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19816e+04   -1.73233e+06    3.49475e+05   -1.38285e+06   -1.23527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11947e+02    5.52014e+01    3.97635e-06

           Step           Time
       21920000    43840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53037e+03    1.84118e+04    1.24407e+04    1.09968e+03   -2.90320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48274e+03    1.04443e+05    2.79713e+05   -1.71679e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21786e+04   -1.72943e+06    3.48116e+05   -1.38132e+06   -1.23520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.11466e+02    3.06893e+01    3.95316e-06

           Step           Time
       21925000    43850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50824e+03    1.81831e+04    1.25112e+04    1.09185e+03   -2.82491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53498e+03    1.04708e+05    2.78557e+05   -1.71746e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.72912e+06    3.48919e+05   -1.38020e+06   -1.23518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.11630e+02    2.38023e+01    4.16834e-06

           Step           Time
       21930000    43860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41371e+03    1.83729e+04    1.25723e+04    1.05951e+03   -2.94162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55180e+03    1.04358e+05    2.78320e+05   -1.71267e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21490e+04   -1.72766e+06    3.48764e+05   -1.37890e+06   -1.23512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10451e+02   -8.46918e+01    4.10558e-06

           Step           Time
       21935000    43870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45803e+03    1.80279e+04    1.24278e+04    1.08863e+03   -2.89013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56685e+03    1.04543e+05    2.78477e+05   -1.71397e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21642e+04   -1.73070e+06    3.48925e+05   -1.38178e+06   -1.23510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.10772e+02   -4.13918e+01    4.08424e-06

           Step           Time
       21940000    43880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67337e+03    1.86042e+04    1.24570e+04    9.95543e+02   -2.86829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47445e+03    1.04477e+05    2.75145e+05   -1.71377e+04   -2.14319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.72723e+06    3.48945e+05   -1.37829e+06   -1.23504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10723e+02   -9.71116e+01    3.91742e-06

           Step           Time
       21945000    43890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81546e+03    1.83703e+04    1.25888e+04    1.15188e+03   -2.95744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54412e+03    1.04011e+05    2.78745e+05   -1.71758e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19893e+04   -1.72900e+06    3.48471e+05   -1.38053e+06   -1.23500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11660e+02    1.00688e+01    3.93306e-06

           Step           Time
       21950000    43900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66093e+03    1.78183e+04    1.24652e+04    1.03305e+03   -2.87556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57173e+03    1.03784e+05    2.79224e+05   -1.71239e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19813e+04   -1.72920e+06    3.48076e+05   -1.38112e+06   -1.23504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.10382e+02   -1.50441e+01    3.98561e-06

           Step           Time
       21955000    43910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47072e+03    1.81975e+04    1.23486e+04    9.89963e+02   -2.90979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62200e+03    1.04326e+05    2.80679e+05   -1.71502e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20751e+04   -1.73041e+06    3.47220e+05   -1.38319e+06   -1.23497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11616e+02   -2.11031e+02    7.53091e+01    4.00848e-06

           Step           Time
       21960000    43920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53196e+03    1.83111e+04    1.25570e+04    1.08324e+03   -2.76365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52373e+03    1.04124e+05    2.79753e+05   -1.71761e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21624e+04   -1.72733e+06    3.48894e+05   -1.37844e+06   -1.23494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11668e+02    5.48615e+01    3.90530e-06

           Step           Time
       21965000    43930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49021e+03    1.85759e+04    1.25755e+04    1.15089e+03   -2.79397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42359e+03    1.03660e+05    2.78275e+05   -1.71547e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22220e+04   -1.72658e+06    3.50401e+05   -1.37618e+06   -1.23496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14471e+02   -2.11140e+02   -1.97321e+01    3.95218e-06

           Step           Time
       21970000    43940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56496e+03    1.83362e+04    1.24200e+04    1.08464e+03   -2.92845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46036e+03    1.03958e+05    2.80117e+05   -1.71885e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20605e+04   -1.73082e+06    3.48960e+05   -1.38186e+06   -1.23489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11971e+02    3.92281e+01    3.85114e-06

           Step           Time
       21975000    43950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41764e+03    1.79946e+04    1.24958e+04    1.10929e+03   -2.89958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49510e+03    1.04353e+05    2.78025e+05   -1.71163e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21172e+04   -1.73251e+06    3.48697e+05   -1.38382e+06   -1.23494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10198e+02   -1.21476e+02    4.08782e-06

           Step           Time
       21980000    43960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65847e+03    1.82432e+04    1.25534e+04    1.09990e+03   -2.84934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46567e+03    1.03838e+05    2.78224e+05   -1.71907e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19254e+04   -1.73062e+06    3.49360e+05   -1.38126e+06   -1.23483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.12026e+02   -9.83818e+01    3.90591e-06

           Step           Time
       21985000    43970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52723e+03    1.84001e+04    1.22150e+04    1.04764e+03   -2.80893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48452e+03    1.04298e+05    2.78256e+05   -1.71813e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20426e+04   -1.73187e+06    3.50212e+05   -1.38166e+06   -1.23483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14302e+02   -2.11795e+02   -9.35778e+00    4.09982e-06

           Step           Time
       21990000    43980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19435e+03    1.83568e+04    1.25005e+04    1.09489e+03   -2.92053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57634e+03    1.04044e+05    2.78649e+05   -1.71605e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19554e+04   -1.73235e+06    3.46497e+05   -1.38585e+06   -1.23480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10968e+02   -2.11284e+02   -5.79164e+01    4.02156e-06

           Step           Time
       21995000    43990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59603e+03    1.78797e+04    1.26144e+04    1.16308e+03   -2.93292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58836e+03    1.04213e+05    2.80182e+05   -1.71476e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19856e+04   -1.73105e+06    3.49298e+05   -1.38175e+06   -1.23479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.10965e+02   -2.53691e+01    3.95715e-06

           Step           Time
       22000000    44000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39291e+03    1.82286e+04    1.25423e+04    1.10764e+03   -2.91322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54482e+03    1.03935e+05    2.77844e+05   -1.71436e+04   -2.14669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21925e+04   -1.72896e+06    3.48193e+05   -1.38076e+06   -1.23480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.10867e+02   -8.40789e+01    4.06286e-06

           Step           Time
       22005000    44010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24848e+03    1.85545e+04    1.21875e+04    1.07866e+03   -2.87361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45230e+03    1.03835e+05    2.78731e+05   -1.71472e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20725e+04   -1.72901e+06    3.46304e+05   -1.38271e+06   -1.23474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10795e+02   -2.10955e+02    2.34365e+01    4.05381e-06

           Step           Time
       22010000    44020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33774e+03    1.83448e+04    1.25100e+04    1.06145e+03   -2.87433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59414e+03    1.04229e+05    2.77701e+05   -1.71346e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22263e+04   -1.72907e+06    3.48816e+05   -1.38026e+06   -1.23474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10646e+02   -3.19941e+01    3.91460e-06

           Step           Time
       22015000    44030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57268e+03    1.83493e+04    1.24794e+04    1.11478e+03   -2.89219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47894e+03    1.03823e+05    2.80512e+05   -1.71728e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20025e+04   -1.72887e+06    3.49042e+05   -1.37983e+06   -1.23468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11585e+02    6.44489e+01    4.02225e-06

           Step           Time
       22020000    44040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49166e+03    1.81995e+04    1.26048e+04    1.09235e+03   -3.01539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52681e+03    1.04010e+05    2.80072e+05   -1.71441e+04   -2.15003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19459e+04   -1.73025e+06    3.51069e+05   -1.37918e+06   -1.23469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15071e+02   -2.10879e+02    1.08591e+00    4.08491e-06

           Step           Time
       22025000    44050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58003e+03    1.82046e+04    1.24951e+04    1.00614e+03   -2.91212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51161e+03    1.04021e+05    2.79003e+05   -1.71858e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20427e+04   -1.73175e+06    3.47823e+05   -1.38393e+06   -1.23461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.11905e+02   -3.17730e+01    3.96866e-06

           Step           Time
       22030000    44060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52167e+03    1.84562e+04    1.24741e+04    1.06558e+03   -2.83505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46395e+03    1.03813e+05    2.79518e+05   -1.71785e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22014e+04   -1.72983e+06    3.48730e+05   -1.38110e+06   -1.23458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.11727e+02    4.10131e+01    4.00175e-06

           Step           Time
       22035000    44070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58934e+03    1.84386e+04    1.24505e+04    1.01407e+03   -2.72717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55758e+03    1.03869e+05    2.76850e+05   -1.71519e+04   -2.14472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20285e+04   -1.72780e+06    3.49672e+05   -1.37813e+06   -1.23453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11072e+02   -9.70640e+01    3.89846e-06

           Step           Time
       22040000    44080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41429e+03    1.88023e+04    1.25006e+04    1.03013e+03   -2.85644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58205e+03    1.03736e+05    2.77996e+05   -1.71663e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20841e+04   -1.73025e+06    3.49198e+05   -1.38105e+06   -1.23453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11424e+02   -4.53260e+01    3.92806e-06

           Step           Time
       22045000    44090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49923e+03    1.80930e+04    1.24394e+04    1.08459e+03   -2.93116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47045e+03    1.03698e+05    2.79603e+05   -1.71514e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20075e+04   -1.73191e+06    3.49640e+05   -1.38227e+06   -1.23453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.11060e+02   -1.29215e+02    3.88770e-06

           Step           Time
       22050000    44100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50894e+03    1.81360e+04    1.24613e+04    1.11696e+03   -2.93628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48238e+03    1.04297e+05    2.76876e+05   -1.71289e+04   -2.14455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21617e+04   -1.72757e+06    3.48300e+05   -1.37927e+06   -1.23447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.10507e+02   -8.75927e+01    3.97429e-06

           Step           Time
       22055000    44110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64789e+03    1.82272e+04    1.24118e+04    1.03169e+03   -2.83672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46527e+03    1.03339e+05    2.77669e+05   -1.71947e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20232e+04   -1.73078e+06    3.48358e+05   -1.38242e+06   -1.23442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.12124e+02   -2.50558e+01    3.86483e-06

           Step           Time
       22060000    44120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40865e+03    1.81578e+04    1.22377e+04    1.07455e+03   -2.83827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62308e+03    1.04127e+05    2.79268e+05   -1.71672e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19304e+04   -1.73200e+06    3.48657e+05   -1.38334e+06   -1.23439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11448e+02    2.51953e+01    3.93066e-06

           Step           Time
       22065000    44130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22931e+03    1.83684e+04    1.23102e+04    1.06811e+03   -2.82839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53313e+03    1.04234e+05    2.77662e+05   -1.71757e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20952e+04   -1.73156e+06    3.50596e+05   -1.38096e+06   -1.23440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14646e+02   -2.11658e+02   -7.95662e-01    3.94845e-06

           Step           Time
       22070000    44140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59783e+03    1.79514e+04    1.22968e+04    9.84518e+02   -2.86235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65768e+03    1.04366e+05    2.78551e+05   -1.71933e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17646e+04   -1.72995e+06    3.47781e+05   -1.38217e+06   -1.23431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.12089e+02    1.75903e+01    3.86605e-06

           Step           Time
       22075000    44150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57647e+03    1.86090e+04    1.23588e+04    1.14330e+03   -2.92140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69571e+03    1.04076e+05    2.81846e+05   -1.71927e+04   -2.15292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19680e+04   -1.73076e+06    3.49360e+05   -1.38140e+06   -1.23426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.12074e+02    1.72808e+02    4.06751e-06

           Step           Time
       22080000    44160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57478e+03    1.80995e+04    1.23345e+04    1.06321e+03   -3.00801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70623e+03    1.04055e+05    2.78381e+05   -1.71630e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21329e+04   -1.73121e+06    3.49042e+05   -1.38216e+06   -1.23426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11344e+02    1.00284e+01    4.11746e-06

           Step           Time
       22085000    44170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52736e+03    1.86412e+04    1.23346e+04    1.11479e+03   -2.80670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52010e+03    1.04400e+05    2.76469e+05   -1.71541e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20750e+04   -1.72844e+06    3.48762e+05   -1.37968e+06   -1.23419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11126e+02   -5.65958e+01    3.97439e-06

           Step           Time
       22090000    44180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65227e+03    1.82324e+04    1.24660e+04    1.06015e+03   -2.77563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55145e+03    1.03652e+05    2.81212e+05   -1.71663e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21818e+04   -1.72818e+06    3.50362e+05   -1.37782e+06   -1.23415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14436e+02   -2.11424e+02    1.50424e+02    4.05102e-06

           Step           Time
       22095000    44190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33041e+03    1.85580e+04    1.21877e+04    1.01424e+03   -2.89708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55215e+03    1.03937e+05    2.80759e+05   -1.71540e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21058e+04   -1.73033e+06    3.48211e+05   -1.38212e+06   -1.23411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.11123e+02    3.75433e+00    4.15318e-06

           Step           Time
       22100000    44200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82374e+03    1.82652e+04    1.25108e+04    1.04124e+03   -2.86838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42678e+03    1.03982e+05    2.76887e+05   -1.71348e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21046e+04   -1.72925e+06    3.48183e+05   -1.38106e+06   -1.23409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10650e+02   -1.38337e+02    3.95480e-06

           Step           Time
       22105000    44210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57038e+03    1.87461e+04    1.25666e+04    1.15248e+03   -2.85975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59747e+03    1.04133e+05    2.74261e+05   -1.71299e+04   -2.14054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20274e+04   -1.72548e+06    3.49667e+05   -1.37581e+06   -1.23404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.10531e+02   -1.67234e+02    3.94713e-06

           Step           Time
       22110000    44220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78783e+03    1.83664e+04    1.26452e+04    1.13855e+03   -2.80195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42052e+03    1.03419e+05    2.78635e+05   -1.71482e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20711e+04   -1.72968e+06    3.49361e+05   -1.38032e+06   -1.23398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.10981e+02   -1.95893e+01    3.84343e-06

           Step           Time
       22115000    44230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55100e+03    1.81523e+04    1.22832e+04    1.16103e+03   -2.92599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62295e+03    1.03883e+05    2.78601e+05   -1.71644e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21645e+04   -1.72985e+06    3.49742e+05   -1.38011e+06   -1.23398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.11379e+02   -1.67802e+01    4.00089e-06

           Step           Time
       22120000    44240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64298e+03    1.81173e+04    1.24988e+04    1.10987e+03   -2.77670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54097e+03    1.03779e+05    2.78331e+05   -1.71762e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21193e+04   -1.72829e+06    3.47991e+05   -1.38030e+06   -1.23392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.11669e+02   -2.10623e+01    3.89343e-06

           Step           Time
       22125000    44250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55693e+03    1.84995e+04    1.24226e+04    1.08508e+03   -2.87153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54611e+03    1.03608e+05    2.79268e+05   -1.71893e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22655e+04   -1.73012e+06    3.48580e+05   -1.38154e+06   -1.23394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11991e+02    2.20512e+01    4.04473e-06

           Step           Time
       22130000    44260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64133e+03    1.86143e+04    1.23591e+04    1.02193e+03   -2.82344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38254e+03    1.03974e+05    2.78007e+05   -1.71633e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20853e+04   -1.72726e+06    3.47995e+05   -1.37926e+06   -1.23386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.11351e+02   -4.97121e+01    4.07124e-06

           Step           Time
       22135000    44270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51727e+03    1.79634e+04    1.26249e+04    1.12639e+03   -2.84918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51762e+03    1.04232e+05    2.79579e+05   -1.71480e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22102e+04   -1.73048e+06    3.48528e+05   -1.38195e+06   -1.23388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.10975e+02   -1.14467e+01    3.88708e-06

           Step           Time
       22140000    44280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77018e+03    1.81470e+04    1.24073e+04    1.11214e+03   -2.82705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44002e+03    1.04056e+05    2.80266e+05   -1.71851e+04   -2.15207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20275e+04   -1.73186e+06    3.49432e+05   -1.38243e+06   -1.23383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.11889e+02   -1.04346e+01    3.84212e-06

           Step           Time
       22145000    44290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67713e+03    1.78028e+04    1.23413e+04    1.00292e+03   -2.86389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50754e+03    1.04152e+05    2.78726e+05   -1.71543e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21809e+04   -1.73226e+06    3.46386e+05   -1.38587e+06   -1.23381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10868e+02   -2.11130e+02   -5.41608e+01    3.99803e-06

           Step           Time
       22150000    44300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59488e+03    1.87592e+04    1.24652e+04    1.11329e+03   -2.95694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49199e+03    1.03631e+05    2.77196e+05   -1.71546e+04   -2.14370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21953e+04   -1.72637e+06    3.51455e+05   -1.37491e+06   -1.23380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15417e+02   -2.11136e+02    3.93530e+01    4.01243e-06

           Step           Time
       22155000    44310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53566e+03    1.81237e+04    1.25206e+04    1.09113e+03   -2.87261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46339e+03    1.03981e+05    2.78716e+05   -1.72072e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20255e+04   -1.73102e+06    3.48641e+05   -1.38238e+06   -1.23376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.12433e+02    3.34896e+01    3.90031e-06

           Step           Time
       22160000    44320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32878e+03    1.83397e+04    1.26408e+04    1.07734e+03   -2.93061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46331e+03    1.03658e+05    2.77500e+05   -1.71518e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21287e+04   -1.73287e+06    3.49235e+05   -1.38363e+06   -1.23373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11068e+02   -1.01323e+02    3.82808e-06

           Step           Time
       22165000    44330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69947e+03    1.83992e+04    1.24464e+04    1.13683e+03   -2.74201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60683e+03    1.03463e+05    2.78067e+05   -1.71660e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20971e+04   -1.72822e+06    3.49789e+05   -1.37843e+06   -1.23373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.11418e+02   -3.24078e+01    3.97919e-06

           Step           Time
       22170000    44340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46069e+03    1.83062e+04    1.23858e+04    1.08513e+03   -2.86308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55374e+03    1.03798e+05    2.78007e+05   -1.71430e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21449e+04   -1.72799e+06    3.50168e+05   -1.37782e+06   -1.23370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14263e+02   -2.10851e+02   -2.25033e+01    4.18646e-06

           Step           Time
       22175000    44350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42274e+03    1.88062e+04    1.23381e+04    1.12754e+03   -2.70730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59536e+03    1.03554e+05    2.79285e+05   -1.71387e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20291e+04   -1.72693e+06    3.48677e+05   -1.37825e+06   -1.23363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10748e+02    1.44088e+02    3.89931e-06

           Step           Time
       22180000    44360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39548e+03    1.85668e+04    1.25947e+04    1.07041e+03   -2.85696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53420e+03    1.03705e+05    2.79708e+05   -1.71956e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21920e+04   -1.72867e+06    3.48402e+05   -1.38027e+06   -1.23358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.12148e+02    6.85597e+01    3.81602e-06

           Step           Time
       22185000    44370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51648e+03    1.82073e+04    1.24419e+04    1.08596e+03   -2.83695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50392e+03    1.03498e+05    2.79515e+05   -1.71827e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21036e+04   -1.73175e+06    3.49121e+05   -1.38263e+06   -1.23357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11828e+02   -2.21514e+01    3.93887e-06

           Step           Time
       22190000    44380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47464e+03    1.81583e+04    1.24624e+04    1.10313e+03   -2.93137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51384e+03    1.03994e+05    2.81031e+05   -1.71556e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20465e+04   -1.72903e+06    3.50690e+05   -1.37834e+06   -1.23362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14730e+02   -2.11163e+02    4.52136e+01    4.05074e-06

           Step           Time
       22195000    44390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59770e+03    1.83519e+04    1.24830e+04    1.17656e+03   -2.85749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60103e+03    1.03443e+05    2.77621e+05   -1.71214e+04   -2.14569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.72831e+06    3.48781e+05   -1.37953e+06   -1.23352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.10323e+02   -2.88842e+01    4.00673e-06

           Step           Time
       22200000    44400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45388e+03    1.78544e+04    1.23827e+04    1.10613e+03   -2.92262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59383e+03    1.03611e+05    2.79032e+05   -1.71489e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22344e+04   -1.73234e+06    3.48689e+05   -1.38365e+06   -1.23354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10998e+02   -6.45010e+01    3.96634e-06

           Step           Time
       22205000    44410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39630e+03    1.84513e+04    1.23643e+04    1.07919e+03   -2.91906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51190e+03    1.03923e+05    2.78104e+05   -1.71586e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19937e+04   -1.73047e+06    3.48548e+05   -1.38192e+06   -1.23347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.11235e+02   -2.83409e+01    4.00239e-06

           Step           Time
       22210000    44420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51989e+03    1.82166e+04    1.23948e+04    1.25096e+03   -2.80207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38533e+03    1.03899e+05    2.78032e+05   -1.71388e+04   -2.14563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21194e+04   -1.72775e+06    3.51381e+05   -1.37637e+06   -1.23348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15351e+02   -2.10749e+02   -8.61692e+01    3.83968e-06

           Step           Time
       22215000    44430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59206e+03    1.82147e+04    1.22491e+04    1.06461e+03   -2.81028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44390e+03    1.03727e+05    2.79336e+05   -1.71001e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21005e+04   -1.72841e+06    3.46954e+05   -1.38146e+06   -1.23343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11378e+02   -2.09800e+02   -2.68386e+01    4.03891e-06

           Step           Time
       22220000    44440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53872e+03    1.80356e+04    1.24405e+04    9.85591e+02   -2.89207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48888e+03    1.03709e+05    2.77894e+05   -1.71811e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20324e+04   -1.73162e+06    3.47580e+05   -1.38404e+06   -1.23338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11939e+02   -2.11790e+02   -7.23764e+01    3.89112e-06

           Step           Time
       22225000    44450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41425e+03    1.81327e+04    1.24740e+04    1.06580e+03   -2.89752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49795e+03    1.04192e+05    2.80488e+05   -1.71747e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19752e+04   -1.73153e+06    3.47672e+05   -1.38385e+06   -1.23336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12022e+02   -2.11632e+02    1.33383e+02    3.74018e-06

           Step           Time
       22230000    44460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47047e+03    1.85399e+04    1.23708e+04    1.09009e+03   -2.91636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52680e+03    1.04077e+05    2.79149e+05   -1.71646e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21083e+04   -1.72865e+06    3.47280e+05   -1.38137e+06   -1.23328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11670e+02   -2.11384e+02    3.36049e+01    3.80927e-06

           Step           Time
       22235000    44470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57752e+03    1.83785e+04    1.23630e+04    1.08517e+03   -2.88801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38706e+03    1.03887e+05    2.78632e+05   -1.71414e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21378e+04   -1.73012e+06    3.48466e+05   -1.38165e+06   -1.23327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.10812e+02   -3.37958e+01    3.91248e-06

           Step           Time
       22240000    44480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83449e+03    1.86589e+04    1.25206e+04    1.12483e+03   -2.75448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44458e+03    1.03899e+05    2.79103e+05   -1.71294e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22324e+04   -1.72593e+06    3.49513e+05   -1.37642e+06   -1.23327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.10519e+02   -4.89740e+01    3.84922e-06

           Step           Time
       22245000    44490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33549e+03    1.85993e+04    1.24594e+04    1.18604e+03   -2.77730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53453e+03    1.04247e+05    2.79640e+05   -1.71534e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22052e+04   -1.73012e+06    3.49150e+05   -1.38097e+06   -1.23322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11109e+02    9.45135e+01    4.00001e-06

           Step           Time
       22250000    44500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84916e+03    1.81995e+04    1.25873e+04    1.13515e+03   -2.87429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57147e+03    1.03851e+05    2.80872e+05   -1.71978e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23134e+04   -1.72911e+06    3.48264e+05   -1.38085e+06   -1.23316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.12201e+02    1.46711e+02    4.02770e-06

           Step           Time
       22255000    44510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53923e+03    1.84210e+04    1.22837e+04    1.04301e+03   -2.89366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49291e+03    1.04353e+05    2.80641e+05   -1.71573e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.72848e+06    3.48773e+05   -1.37970e+06   -1.23318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11205e+02    5.22453e+01    3.94466e-06

           Step           Time
       22260000    44520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43385e+03    1.84253e+04    1.23829e+04    1.18469e+03   -2.90305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51666e+03    1.04216e+05    2.79681e+05   -1.71549e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21598e+04   -1.72797e+06    3.49523e+05   -1.37844e+06   -1.23317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.11145e+02    6.89946e+01    3.99878e-06

           Step           Time
       22265000    44530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25633e+03    1.82358e+04    1.22226e+04    1.06000e+03   -2.87551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52172e+03    1.04372e+05    2.81042e+05   -1.71643e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21384e+04   -1.73133e+06    3.47991e+05   -1.38334e+06   -1.23310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.11376e+02    1.01650e+02    3.98735e-06

           Step           Time
       22270000    44540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59869e+03    1.80755e+04    1.25019e+04    1.06811e+03   -2.88425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55506e+03    1.04043e+05    2.80713e+05   -1.71561e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21556e+04   -1.73039e+06    3.49797e+05   -1.38059e+06   -1.23314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.11175e+02    6.98192e+01    3.92698e-06

           Step           Time
       22275000    44550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56972e+03    1.81644e+04    1.24173e+04    1.12132e+03   -2.90829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55318e+03    1.04273e+05    2.79807e+05   -1.71649e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21851e+04   -1.72758e+06    3.48904e+05   -1.37868e+06   -1.23305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11391e+02    9.16289e+01    3.92340e-06

           Step           Time
       22280000    44560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45442e+03    1.84101e+04    1.24485e+04    1.12543e+03   -2.85751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45731e+03    1.04344e+05    2.77249e+05   -1.71621e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20821e+04   -1.73176e+06    3.48643e+05   -1.38312e+06   -1.23302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.11321e+02   -6.55965e+01    3.97438e-06

           Step           Time
       22285000    44570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38263e+03    1.79513e+04    1.23595e+04    1.12163e+03   -2.87564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59271e+03    1.04192e+05    2.79320e+05   -1.72073e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22228e+04   -1.73197e+06    3.46715e+05   -1.38526e+06   -1.23300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.12434e+02    3.55875e+01    3.88899e-06

           Step           Time
       22290000    44580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60523e+03    1.82246e+04    1.25449e+04    1.12934e+03   -2.77825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53774e+03    1.04480e+05    2.78836e+05   -1.71724e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21310e+04   -1.72919e+06    3.48279e+05   -1.38091e+06   -1.23295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11577e+02   -2.04067e+01    3.94846e-06

           Step           Time
       22295000    44590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67112e+03    1.85166e+04    1.25985e+04    1.13043e+03   -2.91445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48757e+03    1.04202e+05    2.77675e+05   -1.71673e+04   -2.14524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21238e+04   -1.72691e+06    3.47581e+05   -1.37933e+06   -1.23288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.11449e+02   -2.86947e+01    3.91298e-06

           Step           Time
       22300000    44600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49515e+03    1.86461e+04    1.24726e+04    1.09375e+03   -2.96118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46492e+03    1.03929e+05    2.77717e+05   -1.71577e+04   -2.14633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20652e+04   -1.72856e+06    3.49135e+05   -1.37943e+06   -1.23293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11214e+02   -7.49228e+01    3.92740e-06

           Step           Time
       22305000    44610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47710e+03    1.78777e+04    1.24018e+04    1.03934e+03   -2.98854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52648e+03    1.04197e+05    2.79050e+05   -1.71265e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22526e+04   -1.73050e+06    3.48070e+05   -1.38243e+06   -1.23290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.10447e+02   -5.89811e+01    3.97182e-06

           Step           Time
       22310000    44620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60568e+03    1.83117e+04    1.25336e+04    1.17164e+03   -2.92405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60213e+03    1.03624e+05    2.77333e+05   -1.71545e+04   -2.14538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20329e+04   -1.72825e+06    3.49492e+05   -1.37876e+06   -1.23285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.11135e+02   -6.30959e+01    3.92297e-06

           Step           Time
       22315000    44630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43832e+03    1.76595e+04    1.24606e+04    1.09153e+03   -2.83515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52233e+03    1.04163e+05    2.77719e+05   -1.71093e+04   -2.14566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.72853e+06    3.47380e+05   -1.38115e+06   -1.23282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.10026e+02   -2.45744e+01    3.96705e-06

           Step           Time
       22320000    44640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30293e+03    1.84266e+04    1.24067e+04    1.07063e+03   -2.97693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49546e+03    1.04118e+05    2.79595e+05   -1.71974e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20844e+04   -1.72939e+06    3.47926e+05   -1.38146e+06   -1.23279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.12191e+02    8.61952e+01    3.69955e-06

Writing checkpoint, step 22324600 at Wed Dec 13 23:44:24 2023


           Step           Time
       22325000    44650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63479e+03    1.82187e+04    1.26350e+04    1.11851e+03   -2.95365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42321e+03    1.04114e+05    2.78120e+05   -1.71887e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21736e+04   -1.72929e+06    3.49084e+05   -1.38021e+06   -1.23277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11976e+02   -4.55770e+01    3.98568e-06

           Step           Time
       22330000    44660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29970e+03    1.83335e+04    1.22322e+04    1.06266e+03   -2.89071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50652e+03    1.04541e+05    2.81951e+05   -1.71857e+04   -2.15324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22248e+04   -1.73117e+06    3.51094e+05   -1.38007e+06   -1.23278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15093e+02   -2.11903e+02    1.56831e+02    3.95199e-06

           Step           Time
       22335000    44670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44918e+03    1.80201e+04    1.24644e+04    1.08836e+03   -2.97797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56632e+03    1.04037e+05    2.78791e+05   -1.71655e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.73149e+06    3.46659e+05   -1.38483e+06   -1.23270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11113e+02   -2.11406e+02   -3.01925e+01    3.93015e-06

           Step           Time
       22340000    44680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45171e+03    1.79318e+04    1.24801e+04    1.09228e+03   -2.88565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62990e+03    1.04203e+05    2.80512e+05   -1.71590e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22804e+04   -1.72841e+06    3.48355e+05   -1.38005e+06   -1.23266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11247e+02    1.51813e+02    4.04400e-06

           Step           Time
       22345000    44690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66305e+03    1.79611e+04    1.26173e+04    1.19460e+03   -2.96982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56845e+03    1.04691e+05    2.77703e+05   -1.71528e+04   -2.14621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21563e+04   -1.72777e+06    3.49547e+05   -1.37823e+06   -1.23265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.11092e+02   -5.57840e+01    3.88559e-06

           Step           Time
       22350000    44700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46287e+03    1.81971e+04    1.23659e+04    1.17780e+03   -3.01287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46612e+03    1.04467e+05    2.80660e+05   -1.71478e+04   -2.15351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21420e+04   -1.73273e+06    3.49090e+05   -1.38364e+06   -1.23263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10971e+02    2.65382e+01    3.96549e-06

           Step           Time
       22355000    44710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71082e+03    1.84566e+04    1.22773e+04    1.14906e+03   -2.83491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48263e+03    1.04182e+05    2.81156e+05   -1.71694e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21320e+04   -1.72852e+06    3.49201e+05   -1.37932e+06   -1.23256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11502e+02    3.24067e+01    3.93755e-06

           Step           Time
       22360000    44720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49091e+03    1.80522e+04    1.25149e+04    1.14545e+03   -2.90646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50179e+03    1.03980e+05    2.80451e+05   -1.71781e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21982e+04   -1.73127e+06    3.47978e+05   -1.38329e+06   -1.23251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11715e+02    2.24063e+01    3.92515e-06

           Step           Time
       22365000    44730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42583e+03    1.83299e+04    1.25325e+04    1.08156e+03   -2.84533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51395e+03    1.04342e+05    2.77308e+05   -1.71214e+04   -2.14711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20198e+04   -1.72952e+06    3.47496e+05   -1.38203e+06   -1.23247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11864e+02   -2.10323e+02   -1.18978e+02    3.87868e-06

           Step           Time
       22370000    44740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72899e+03    1.87190e+04    1.24721e+04    1.12591e+03   -2.90134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48198e+03    1.03967e+05    2.79428e+05   -1.71688e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20644e+04   -1.72753e+06    3.49142e+05   -1.37839e+06   -1.23245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.11488e+02    8.71674e+01    4.04407e-06

           Step           Time
       22375000    44750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66304e+03    1.82565e+04    1.24138e+04    1.13051e+03   -2.93556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52129e+03    1.03951e+05    2.80782e+05   -1.71376e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22293e+04   -1.72927e+06    3.48585e+05   -1.38068e+06   -1.23243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.10719e+02    3.27428e+00    3.90173e-06

           Step           Time
       22380000    44760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50713e+03    1.86786e+04    1.25073e+04    1.04242e+03   -2.88475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46745e+03    1.03718e+05    2.79569e+05   -1.72245e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20852e+04   -1.73118e+06    3.49414e+05   -1.38177e+06   -1.23241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.12860e+02    3.78566e+01    4.07135e-06

           Step           Time
       22385000    44770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76102e+03    1.85054e+04    1.25276e+04    1.15034e+03   -2.88331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49063e+03    1.04134e+05    2.80666e+05   -1.71784e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21236e+04   -1.72963e+06    3.51256e+05   -1.37837e+06   -1.23237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15239e+02   -2.11724e+02    1.28136e+02    3.96625e-06

           Step           Time
       22390000    44780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50743e+03    1.82409e+04    1.24413e+04    1.12513e+03   -2.88095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54434e+03    1.04431e+05    2.79311e+05   -1.71889e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.72989e+06    3.47714e+05   -1.38218e+06   -1.23235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.11982e+02    6.20341e+01    3.78423e-06

           Step           Time
       22395000    44790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56829e+03    1.82516e+04    1.23305e+04    1.04846e+03   -2.89184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44340e+03    1.04245e+05    2.80228e+05   -1.71775e+04   -2.15277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20399e+04   -1.73268e+06    3.48743e+05   -1.38394e+06   -1.23233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11701e+02    4.47776e+00    3.88716e-06

           Step           Time
       22400000    44800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36986e+03    1.84681e+04    1.24831e+04    1.08138e+03   -2.69167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48386e+03    1.04041e+05    2.80234e+05   -1.71804e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21816e+04   -1.72915e+06    3.47490e+05   -1.38166e+06   -1.23229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11859e+02   -2.11772e+02    1.40064e+02    3.96908e-06

           Step           Time
       22405000    44810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44880e+03    1.83187e+04    1.24265e+04    9.84586e+02   -2.83143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46498e+03    1.04250e+05    2.80630e+05   -1.71537e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22827e+04   -1.73132e+06    3.49055e+05   -1.38227e+06   -1.23228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11115e+02   -2.53125e+01    3.78641e-06

           Step           Time
       22410000    44820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59848e+03    1.79095e+04    1.23852e+04    1.08837e+03   -2.83854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53657e+03    1.04459e+05    2.79764e+05   -1.71427e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23181e+04   -1.73012e+06    3.45685e+05   -1.38443e+06   -1.23223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.10846e+02   -3.98418e+00    3.73485e-06

           Step           Time
       22415000    44830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62519e+03    1.83322e+04    1.23342e+04    9.97169e+02   -2.74757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51963e+03    1.03773e+05    2.79899e+05   -1.71811e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20251e+04   -1.73026e+06    3.49591e+05   -1.38067e+06   -1.23221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.11790e+02    5.32325e+01    3.75771e-06

           Step           Time
       22420000    44840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56281e+03    1.80115e+04    1.25074e+04    1.15611e+03   -2.80649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39311e+03    1.04078e+05    2.80071e+05   -1.71728e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22098e+04   -1.73145e+06    3.47844e+05   -1.38361e+06   -1.23222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12176e+02   -2.11585e+02    1.60637e+01    3.94216e-06

           Step           Time
       22425000    44850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31711e+03    1.82912e+04    1.22545e+04    1.07434e+03   -2.85856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43971e+03    1.03599e+05    2.80235e+05   -1.71657e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20805e+04   -1.72896e+06    3.48879e+05   -1.38008e+06   -1.23218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.11412e+02    1.12627e+02    3.97489e-06

           Step           Time
       22430000    44860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55269e+03    1.85980e+04    1.23556e+04    1.06881e+03   -2.89556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41252e+03    1.03967e+05    2.80462e+05   -1.71671e+04   -2.15160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21177e+04   -1.73113e+06    3.48783e+05   -1.38234e+06   -1.23210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11445e+02   -7.41930e+00    3.92411e-06

           Step           Time
       22435000    44870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72198e+03    1.83715e+04    1.24619e+04    1.09095e+03   -2.88926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54722e+03    1.03820e+05    2.79896e+05   -1.71483e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20500e+04   -1.73041e+06    3.48792e+05   -1.38162e+06   -1.23208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10982e+02   -2.00573e+01    3.85897e-06

           Step           Time
       22440000    44880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53379e+03    1.83378e+04    1.23185e+04    1.16589e+03   -2.79976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50739e+03    1.04290e+05    2.79355e+05   -1.70795e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23036e+04   -1.72684e+06    3.49869e+05   -1.37697e+06   -1.23205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.09296e+02   -6.61300e+01    3.99544e-06

           Step           Time
       22445000    44890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65294e+03    1.83014e+04    1.26401e+04    1.14961e+03   -2.87623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60177e+03    1.03775e+05    2.78148e+05   -1.72024e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20420e+04   -1.73124e+06    3.48022e+05   -1.38322e+06   -1.23201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.12314e+02   -4.04547e+01    3.90517e-06

           Step           Time
       22450000    44900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40952e+03    1.86768e+04    1.23896e+04    1.11631e+03   -2.82237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39174e+03    1.03929e+05    2.77969e+05   -1.71567e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22339e+04   -1.73059e+06    3.48468e+05   -1.38212e+06   -1.23200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11188e+02   -1.15792e+02    3.89738e-06

           Step           Time
       22455000    44910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51344e+03    1.81311e+04    1.25663e+04    1.09823e+03   -2.73178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52708e+03    1.04301e+05    2.78609e+05   -1.72021e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21675e+04   -1.73078e+06    3.48301e+05   -1.38248e+06   -1.23196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.12308e+02   -9.44415e+00    3.96337e-06

           Step           Time
       22460000    44920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47018e+03    1.82709e+04    1.24670e+04    1.08909e+03   -2.95768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46325e+03    1.04267e+05    2.79860e+05   -1.71362e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22145e+04   -1.72933e+06    3.50506e+05   -1.37883e+06   -1.23192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14566e+02   -2.10686e+02    6.66100e+01    4.01351e-06

           Step           Time
       22465000    44930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52463e+03    1.83493e+04    1.21791e+04    1.15964e+03   -2.91026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48542e+03    1.04363e+05    2.78152e+05   -1.71602e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21262e+04   -1.73248e+06    3.49229e+05   -1.38325e+06   -1.23190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11275e+02   -7.83316e+01    3.84024e-06

           Step           Time
       22470000    44940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49532e+03    1.83350e+04    1.24865e+04    1.01203e+03   -2.91091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54819e+03    1.03979e+05    2.78202e+05   -1.71644e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21554e+04   -1.72882e+06    3.47832e+05   -1.38098e+06   -1.23187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.11378e+02   -1.72474e+00    3.90314e-06

           Step           Time
       22475000    44950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55931e+03    1.79482e+04    1.23568e+04    1.01542e+03   -2.84010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43524e+03    1.04565e+05    2.79866e+05   -1.71720e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20397e+04   -1.72967e+06    3.45859e+05   -1.38381e+06   -1.23187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.11565e+02    4.96591e+01    4.07832e-06

           Step           Time
       22480000    44960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47996e+03    1.81393e+04    1.24012e+04    1.08562e+03   -2.84231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50851e+03    1.04074e+05    2.78362e+05   -1.71436e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20760e+04   -1.73027e+06    3.47839e+05   -1.38243e+06   -1.23185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.10866e+02   -3.69748e+01    3.88102e-06

           Step           Time
       22485000    44970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44715e+03    1.82045e+04    1.22977e+04    1.06167e+03   -2.76074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51495e+03    1.04007e+05    2.78370e+05   -1.71204e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20556e+04   -1.73066e+06    3.48085e+05   -1.38258e+06   -1.23180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.10298e+02   -7.60120e+01    3.79399e-06

           Step           Time
       22490000    44980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61871e+03    1.82129e+04    1.25190e+04    1.05090e+03   -2.82878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39400e+03    1.04233e+05    2.79326e+05   -1.71828e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21365e+04   -1.73230e+06    3.49410e+05   -1.38289e+06   -1.23178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.11831e+02    1.58486e+00    3.97895e-06

           Step           Time
       22495000    44990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55838e+03    1.81634e+04    1.23932e+04    1.15360e+03   -2.88114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47725e+03    1.04140e+05    2.76561e+05   -1.71253e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21643e+04   -1.73103e+06    3.48928e+05   -1.38210e+06   -1.23173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10417e+02   -2.06297e+02    3.99425e-06

           Step           Time
       22500000    45000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38913e+03    1.85117e+04    1.22618e+04    1.15207e+03   -2.95975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49380e+03    1.03933e+05    2.77129e+05   -1.71217e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22298e+04   -1.72899e+06    3.47924e+05   -1.38107e+06   -1.23168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.10331e+02   -9.52319e+01    3.94478e-06

           Step           Time
       22505000    45010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57092e+03    1.87041e+04    1.23479e+04    1.14211e+03   -2.94282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48426e+03    1.04000e+05    2.79535e+05   -1.72250e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20463e+04   -1.73116e+06    3.50689e+05   -1.38047e+06   -1.23168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14730e+02   -2.12873e+02    5.14723e+01    3.91868e-06

           Step           Time
       22510000    45020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58026e+03    1.84555e+04    1.23133e+04    1.08437e+03   -2.85436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47643e+03    1.03918e+05    2.77365e+05   -1.71767e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20661e+04   -1.72879e+06    3.50216e+05   -1.37858e+06   -1.23165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14305e+02   -2.11682e+02   -5.38968e+01    3.89254e-06

           Step           Time
       22515000    45030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88235e+03    1.83834e+04    1.24066e+04    1.10706e+03   -2.87456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43004e+03    1.03842e+05    2.77479e+05   -1.71504e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21374e+04   -1.72929e+06    3.48793e+05   -1.38050e+06   -1.23153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11035e+02   -1.17584e+02    3.90511e-06

           Step           Time
       22520000    45040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56703e+03    1.81766e+04    1.25754e+04    1.13074e+03   -2.86737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45695e+03    1.03845e+05    2.76198e+05   -1.71481e+04   -2.14545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21054e+04   -1.72941e+06    3.49150e+05   -1.38026e+06   -1.23155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10979e+02   -1.04009e+02    3.90317e-06

           Step           Time
       22525000    45050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59591e+03    1.84828e+04    1.25543e+04    1.02390e+03   -2.92381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46308e+03    1.03769e+05    2.76712e+05   -1.71751e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21437e+04   -1.73017e+06    3.47746e+05   -1.38243e+06   -1.23150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.11641e+02   -9.95955e+01    3.86148e-06

           Step           Time
       22530000    45060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37204e+03    1.80565e+04    1.23969e+04    1.10407e+03   -2.87327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48821e+03    1.04026e+05    2.80085e+05   -1.71360e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19882e+04   -1.73245e+06    3.47548e+05   -1.38490e+06   -1.23150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.10681e+02   -2.27460e+00    3.91458e-06

           Step           Time
       22535000    45070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47500e+03    1.84058e+04    1.23680e+04    1.12050e+03   -2.85617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48575e+03    1.04263e+05    2.80684e+05   -1.71873e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23112e+04   -1.72992e+06    3.49073e+05   -1.38085e+06   -1.23141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11942e+02    8.31292e+01    3.93234e-06

           Step           Time
       22540000    45080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55397e+03    1.83297e+04    1.26366e+04    1.08911e+03   -2.88297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40977e+03    1.04253e+05    2.81369e+05   -1.72059e+04   -2.15256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20032e+04   -1.73100e+06    3.49902e+05   -1.38110e+06   -1.23140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14023e+02   -2.12402e+02    1.08904e+02    4.00407e-06

           Step           Time
       22545000    45090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61545e+03    1.84597e+04    1.24785e+04    1.11244e+03   -2.86877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53897e+03    1.03804e+05    2.79752e+05   -1.71853e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19077e+04   -1.72973e+06    3.49399e+05   -1.38033e+06   -1.23135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.11894e+02    6.11183e+01    3.99949e-06

           Step           Time
       22550000    45100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62532e+03    1.83981e+04    1.25534e+04    1.08794e+03   -2.87559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59145e+03    1.03713e+05    2.77437e+05   -1.71499e+04   -2.14574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21537e+04   -1.72820e+06    3.48927e+05   -1.37927e+06   -1.23136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11021e+02   -7.03356e+01    3.88842e-06

           Step           Time
       22555000    45110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31512e+03    1.82613e+04    1.22728e+04    1.14164e+03   -2.89852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48196e+03    1.04115e+05    2.78559e+05   -1.71496e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21208e+04   -1.73009e+06    3.47592e+05   -1.38250e+06   -1.23132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11950e+02   -2.11015e+02   -1.91931e+01    3.94167e-06

           Step           Time
       22560000    45120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56346e+03    1.82845e+04    1.23305e+04    1.05746e+03   -2.88331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46167e+03    1.03971e+05    2.80760e+05   -1.71502e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20397e+04   -1.73019e+06    3.47606e+05   -1.38258e+06   -1.23126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.11029e+02   -6.34822e+00    3.93603e-06

           Step           Time
       22565000    45130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45977e+03    1.84523e+04    1.24244e+04    1.19729e+03   -2.92715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53063e+03    1.03823e+05    2.80079e+05   -1.71353e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20023e+04   -1.73193e+06    3.50176e+05   -1.38175e+06   -1.23126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14270e+02   -2.10664e+02   -7.78143e+00    3.89590e-06

           Step           Time
       22570000    45140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85710e+03    1.85283e+04    1.24579e+04    1.04822e+03   -2.94147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41621e+03    1.04108e+05    2.79529e+05   -1.71922e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.73015e+06    3.48765e+05   -1.38139e+06   -1.23120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.12064e+02   -4.95650e+01    3.94171e-06

           Step           Time
       22575000    45150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69185e+03    1.86266e+04    1.22926e+04    1.03841e+03   -2.91808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44288e+03    1.03690e+05    2.78770e+05   -1.71441e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21093e+04   -1.73008e+06    3.48648e+05   -1.38143e+06   -1.23116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10880e+02   -8.11715e+01    3.90570e-06

           Step           Time
       22580000    45160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42186e+03    1.82525e+04    1.24045e+04    1.11690e+03   -2.77456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56984e+03    1.04097e+05    2.77338e+05   -1.71711e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20195e+04   -1.72874e+06    3.48362e+05   -1.38038e+06   -1.23117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11545e+02   -3.55965e+01    3.85733e-06

           Step           Time
       22585000    45170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57396e+03    1.79521e+04    1.24821e+04    1.11190e+03   -2.96640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43380e+03    1.04271e+05    2.78625e+05   -1.71740e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20806e+04   -1.73186e+06    3.48493e+05   -1.38337e+06   -1.23116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.11614e+02   -6.11268e+01    3.81270e-06

           Step           Time
       22590000    45180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58739e+03    1.83416e+04    1.23509e+04    1.10464e+03   -2.86968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43124e+03    1.03942e+05    2.76796e+05   -1.71158e+04   -2.14534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20831e+04   -1.72869e+06    3.49363e+05   -1.37932e+06   -1.23113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.10185e+02   -2.00162e+02    3.99823e-06

           Step           Time
       22595000    45190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60171e+03    1.80726e+04    1.23001e+04    1.08219e+03   -2.67066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56124e+03    1.03748e+05    2.78479e+05   -1.71737e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20587e+04   -1.73021e+06    3.48726e+05   -1.38148e+06   -1.23110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11607e+02   -3.20318e+01    3.95648e-06

           Step           Time
       22600000    45200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66626e+03    1.79569e+04    1.25038e+04    1.10844e+03   -2.85071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41843e+03    1.03572e+05    2.80389e+05   -1.72074e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20784e+04   -1.73221e+06    3.47292e+05   -1.38492e+06   -1.23104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11681e+02   -2.12438e+02    4.75393e+01    3.81764e-06

           Step           Time
       22605000    45210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54416e+03    1.83125e+04    1.25700e+04    1.09605e+03   -2.85168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51213e+03    1.03774e+05    2.78398e+05   -1.71808e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.72854e+06    3.46627e+05   -1.38191e+06   -1.23095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11084e+02   -2.11782e+02   -1.01647e+01    3.97394e-06

           Step           Time
       22610000    45220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72076e+03    1.83980e+04    1.25431e+04    1.08935e+03   -2.95002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36230e+03    1.03682e+05    2.79131e+05   -1.71773e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19702e+04   -1.72922e+06    3.48052e+05   -1.38117e+06   -1.23095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11695e+02   -2.95773e+01    3.89357e-06

           Step           Time
       22615000    45230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47942e+03    1.84070e+04    1.25162e+04    1.12426e+03   -2.91618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42499e+03    1.03540e+05    2.79975e+05   -1.71504e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20090e+04   -1.73073e+06    3.48643e+05   -1.38209e+06   -1.23088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.11034e+02   -1.56146e+01    3.92699e-06

           Step           Time
       22620000    45240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47801e+03    1.82365e+04    1.25617e+04    1.17702e+03   -2.93419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55756e+03    1.03832e+05    2.78891e+05   -1.71479e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21090e+04   -1.72998e+06    3.47317e+05   -1.38266e+06   -1.23086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11704e+02   -2.10973e+02   -1.77093e+01    3.93344e-06

           Step           Time
       22625000    45250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64351e+03    1.84215e+04    1.23517e+04    1.13109e+03   -2.87557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58264e+03    1.04021e+05    2.78139e+05   -1.71666e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20846e+04   -1.72862e+06    3.47225e+05   -1.38139e+06   -1.23082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11621e+02   -2.11433e+02    1.30112e+01    3.91528e-06

           Step           Time
       22630000    45260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58832e+03    1.84315e+04    1.26030e+04    1.09240e+03   -2.96573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45952e+03    1.03713e+05    2.79944e+05   -1.71173e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20828e+04   -1.72823e+06    3.48244e+05   -1.37999e+06   -1.23085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.10222e+02    3.01296e+01    3.98700e-06

           Step           Time
       22635000    45270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74123e+03    1.80491e+04    1.24379e+04    1.12543e+03   -2.94383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51394e+03    1.03801e+05    2.80120e+05   -1.71521e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.73126e+06    3.49682e+05   -1.38157e+06   -1.23081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.11075e+02    1.83226e+01    3.93405e-06

           Step           Time
       22640000    45280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48470e+03    1.80992e+04    1.22525e+04    1.18081e+03   -2.82594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53896e+03    1.03569e+05    2.78929e+05   -1.71597e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21670e+04   -1.73207e+06    3.49324e+05   -1.38274e+06   -1.23084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11263e+02   -2.16075e+01    3.92646e-06

           Step           Time
       22645000    45290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61502e+03    1.83623e+04    1.24447e+04    1.08840e+03   -2.90464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43106e+03    1.04141e+05    2.81009e+05   -1.71876e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20958e+04   -1.72850e+06    3.48812e+05   -1.37969e+06   -1.23074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11949e+02    9.44008e+01    3.94698e-06

           Step           Time
       22650000    45300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33025e+03    1.81763e+04    1.24885e+04    1.10583e+03   -2.89047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59323e+03    1.03700e+05    2.79809e+05   -1.71359e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21501e+04   -1.73040e+06    3.49181e+05   -1.38122e+06   -1.23074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10677e+02   -6.01624e+00    3.96653e-06

           Step           Time
       22655000    45310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73276e+03    1.85162e+04    1.24227e+04    1.05821e+03   -2.89868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54879e+03    1.03380e+05    2.78709e+05   -1.71432e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.72815e+06    3.49446e+05   -1.37870e+06   -1.23067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.10857e+02    4.17014e+01    3.96729e-06

           Step           Time
       22660000    45320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74203e+03    1.81840e+04    1.22356e+04    1.14286e+03   -2.86461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51087e+03    1.03667e+05    2.79872e+05   -1.71331e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.72964e+06    3.49978e+05   -1.37967e+06   -1.23069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14092e+02   -2.10609e+02   -3.12056e+01    3.97034e-06

           Step           Time
       22665000    45330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34858e+03    1.84081e+04    1.24058e+04    1.07528e+03   -2.92666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61753e+03    1.04020e+05    2.79395e+05   -1.71771e+04   -2.15022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19625e+04   -1.73109e+06    3.48347e+05   -1.38274e+06   -1.23063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11692e+02   -3.95421e+00    3.89630e-06

           Step           Time
       22670000    45340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66143e+03    1.83428e+04    1.22220e+04    1.07277e+03   -2.81281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41704e+03    1.03654e+05    2.78277e+05   -1.71565e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22209e+04   -1.72884e+06    3.49880e+05   -1.37896e+06   -1.23061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14004e+02   -2.11184e+02   -8.28309e+01    3.98789e-06

           Step           Time
       22675000    45350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66441e+03    1.83616e+04    1.26423e+04    1.05248e+03   -2.79772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48902e+03    1.03651e+05    2.81102e+05   -1.71670e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19263e+04   -1.72980e+06    3.49719e+05   -1.38009e+06   -1.23059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.11443e+02    9.75069e+01    3.93902e-06

           Step           Time
       22680000    45360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48961e+03    1.80005e+04    1.26132e+04    1.07648e+03   -2.92963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52436e+03    1.03444e+05    2.79308e+05   -1.71849e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22421e+04   -1.72830e+06    3.50080e+05   -1.37822e+06   -1.23061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14184e+02   -2.11883e+02    7.91544e+01    4.07558e-06

           Step           Time
       22685000    45370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68261e+03    1.84949e+04    1.25935e+04    1.17584e+03   -2.93371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47791e+03    1.03426e+05    2.79895e+05   -1.71385e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23930e+04   -1.72848e+06    3.49240e+05   -1.37924e+06   -1.23055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10741e+02   -1.12309e+01    3.84054e-06

           Step           Time
       22690000    45380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65934e+03    1.85648e+04    1.24734e+04    1.14935e+03   -2.98601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45832e+03    1.03442e+05    2.79489e+05   -1.71598e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20899e+04   -1.72933e+06    3.48493e+05   -1.38084e+06   -1.23048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.11265e+02   -1.68294e+01    4.04567e-06

           Step           Time
       22695000    45390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41060e+03    1.83477e+04    1.25689e+04    1.06859e+03   -2.97164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50703e+03    1.04179e+05    2.79962e+05   -1.71958e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.72806e+06    3.49899e+05   -1.37816e+06   -1.23048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.12152e+02    8.59949e+01    3.96059e-06

           Step           Time
       22700000    45400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65890e+03    1.82719e+04    1.25448e+04    1.05565e+03   -2.89537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41401e+03    1.03850e+05    2.78302e+05   -1.71415e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21509e+04   -1.72843e+06    3.48612e+05   -1.37982e+06   -1.23048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10815e+02   -7.81566e+01    3.91269e-06

           Step           Time
       22705000    45410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76027e+03    1.83057e+04    1.24231e+04    1.07500e+03   -2.80096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50807e+03    1.03846e+05    2.79601e+05   -1.71663e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21120e+04   -1.72888e+06    3.48652e+05   -1.38023e+06   -1.23045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.11426e+02    4.20799e+01    3.79467e-06

           Step           Time
       22710000    45420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56048e+03    1.80499e+04    1.23077e+04    1.03248e+03   -2.92729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47272e+03    1.03294e+05    2.80083e+05   -1.72240e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22724e+04   -1.73337e+06    3.48194e+05   -1.38518e+06   -1.23042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.12848e+02   -1.17968e+01    3.87906e-06

           Step           Time
       22715000    45430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42884e+03    1.86159e+04    1.26148e+04    1.11553e+03   -2.95572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49529e+03    1.03957e+05    2.79795e+05   -1.71809e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23970e+04   -1.72915e+06    3.49792e+05   -1.37936e+06   -1.23036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13925e+02   -2.11785e+02    2.68843e+01    3.95830e-06

           Step           Time
       22720000    45440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45145e+03    1.84106e+04    1.23391e+04    1.03043e+03   -2.86430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50507e+03    1.03604e+05    2.78145e+05   -1.71592e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20723e+04   -1.73132e+06    3.50335e+05   -1.38099e+06   -1.23036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14412e+02   -2.11250e+02   -5.20173e+01    3.93967e-06

           Step           Time
       22725000    45450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57913e+03    1.85919e+04    1.25240e+04    1.09196e+03   -2.96526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46307e+03    1.03348e+05    2.77525e+05   -1.71501e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20389e+04   -1.72999e+06    3.50019e+05   -1.37997e+06   -1.23031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14129e+02   -2.11027e+02   -8.28127e+01    4.17973e-06

           Step           Time
       22730000    45460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65272e+03    1.84783e+04    1.23287e+04    1.12901e+03   -2.85479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61388e+03    1.04274e+05    2.80045e+05   -1.71563e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20422e+04   -1.72892e+06    3.49612e+05   -1.37931e+06   -1.23027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13763e+02   -2.11180e+02    8.69638e+01    3.94043e-06

           Step           Time
       22735000    45470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56574e+03    1.83818e+04    1.25349e+04    1.08844e+03   -2.86736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44042e+03    1.04001e+05    2.78486e+05   -1.71612e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20708e+04   -1.73006e+06    3.50009e+05   -1.38005e+06   -1.23021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.11300e+02   -6.40176e+01    4.04909e-06

           Step           Time
       22740000    45480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61786e+03    1.83892e+04    1.23884e+04    1.04624e+03   -2.78510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68262e+03    1.03720e+05    2.78798e+05   -1.71268e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22155e+04   -1.72745e+06    3.49030e+05   -1.37842e+06   -1.23018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.10454e+02    5.08165e+00    3.86413e-06

           Step           Time
       22745000    45490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47907e+03    1.81497e+04    1.26139e+04    1.16918e+03   -2.97948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46381e+03    1.03964e+05    2.78777e+05   -1.71505e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.73207e+06    3.48459e+05   -1.38361e+06   -1.23018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11037e+02   -6.28631e+01    3.88554e-06

           Step           Time
       22750000    45500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36037e+03    1.82152e+04    1.23945e+04    1.09831e+03   -2.72156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59885e+03    1.04367e+05    2.79924e+05   -1.71937e+04   -2.15198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19422e+04   -1.73199e+06    3.49759e+05   -1.38223e+06   -1.23013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13895e+02   -2.12101e+02    8.06683e+01    3.94351e-06

           Step           Time
       22755000    45510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50809e+03    1.84256e+04    1.23498e+04    1.07136e+03   -2.82764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54548e+03    1.04155e+05    2.78099e+05   -1.71945e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20035e+04   -1.72921e+06    3.49101e+05   -1.38011e+06   -1.23013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.12119e+02    2.51678e+00    3.98518e-06

           Step           Time
       22760000    45520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72445e+03    1.83879e+04    1.25066e+04    9.98092e+02   -2.88355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53519e+03    1.03828e+05    2.78816e+05   -1.71518e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21633e+04   -1.73067e+06    3.48006e+05   -1.38267e+06   -1.23003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.11070e+02   -1.90849e+01    3.94555e-06

           Step           Time
       22765000    45530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55906e+03    1.81242e+04    1.23416e+04    1.11727e+03   -2.82147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57656e+03    1.04054e+05    2.78885e+05   -1.71583e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.72984e+06    3.48934e+05   -1.38090e+06   -1.23004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11229e+02    2.88871e+01    3.90459e-06

           Step           Time
       22770000    45540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76611e+03    1.84574e+04    1.24326e+04    1.12090e+03   -2.89334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47509e+03    1.03947e+05    2.81150e+05   -1.71269e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21580e+04   -1.72903e+06    3.49328e+05   -1.37970e+06   -1.22997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.10458e+02    1.47406e+01    3.96712e-06

           Step           Time
       22775000    45550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51744e+03    1.81123e+04    1.27098e+04    1.04459e+03   -2.94441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64157e+03    1.03533e+05    2.78217e+05   -1.71426e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20576e+04   -1.72831e+06    3.49221e+05   -1.37909e+06   -1.22999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.10843e+02    2.52790e+01    4.07201e-06

           Step           Time
       22780000    45560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68296e+03    1.83203e+04    1.26772e+04    1.13358e+03   -2.89908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57034e+03    1.03461e+05    2.80474e+05   -1.71460e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19870e+04   -1.72894e+06    3.47427e+05   -1.38152e+06   -1.22993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11802e+02   -2.10925e+02    3.17700e+01    4.08528e-06

           Step           Time
       22785000    45570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77018e+03    1.80634e+04    1.24519e+04    1.05802e+03   -2.83560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46391e+03    1.03454e+05    2.79216e+05   -1.71818e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21562e+04   -1.73070e+06    3.49021e+05   -1.38168e+06   -1.22994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11807e+02   -1.46817e+01    4.20132e-06

           Step           Time
       22790000    45580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70839e+03    1.81634e+04    1.25730e+04    1.14255e+03   -2.98681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43361e+03    1.04154e+05    2.78680e+05   -1.72063e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18974e+04   -1.73344e+06    3.48694e+05   -1.38475e+06   -1.22988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.12411e+02   -7.24222e+01    3.96922e-06

           Step           Time
       22795000    45590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54210e+03    1.82255e+04    1.24997e+04    1.05787e+03   -2.96383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60673e+03    1.03854e+05    2.77835e+05   -1.71496e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19719e+04   -1.73170e+06    3.47740e+05   -1.38396e+06   -1.22986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.11015e+02   -8.26351e+01    3.98772e-06

           Step           Time
       22800000    45600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55076e+03    1.82701e+04    1.24477e+04    1.04814e+03   -2.89590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48142e+03    1.04193e+05    2.77149e+05   -1.71475e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21506e+04   -1.72963e+06    3.47646e+05   -1.38198e+06   -1.22982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.10963e+02   -1.27610e+02    3.88617e-06

           Step           Time
       22805000    45610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62581e+03    1.85655e+04    1.22799e+04    1.11794e+03   -2.85525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50071e+03    1.03957e+05    2.79739e+05   -1.71703e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21773e+04   -1.73000e+06    3.49597e+05   -1.38041e+06   -1.22976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.11523e+02    3.42884e+01    3.97407e-06

           Step           Time
       22810000    45620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64151e+03    1.81097e+04    1.24201e+04    1.09992e+03   -2.91440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38364e+03    1.03759e+05    2.78812e+05   -1.71717e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21019e+04   -1.72953e+06    3.48450e+05   -1.38108e+06   -1.22978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.11558e+02   -1.94686e+01    3.95980e-06

           Step           Time
       22815000    45630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50167e+03    1.83848e+04    1.23777e+04    1.10897e+03   -2.79840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55500e+03    1.04169e+05    2.78280e+05   -1.71462e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20913e+04   -1.73055e+06    3.50400e+05   -1.38015e+06   -1.22976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.10932e+02   -8.06745e+00    4.06649e-06

           Step           Time
       22820000    45640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41797e+03    1.83748e+04    1.26213e+04    1.09148e+03   -2.95270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56644e+03    1.04739e+05    2.78728e+05   -1.71631e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21159e+04   -1.72987e+06    3.49361e+05   -1.38051e+06   -1.22969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11348e+02    5.73265e+01    4.01301e-06

           Step           Time
       22825000    45650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68909e+03    1.90144e+04    1.24175e+04    1.08452e+03   -2.88615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59927e+03    1.03342e+05    2.81648e+05   -1.71945e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21792e+04   -1.72880e+06    3.48702e+05   -1.38010e+06   -1.22960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.12119e+02    1.33310e+02    4.00161e-06

           Step           Time
       22830000    45660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37449e+03    1.83176e+04    1.24271e+04    1.08552e+03   -2.87954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62662e+03    1.04300e+05    2.79175e+05   -1.71294e+04   -2.14560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21965e+04   -1.72611e+06    3.49091e+05   -1.37702e+06   -1.22959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10518e+02    9.96412e+01    3.93379e-06

           Step           Time
       22835000    45670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47911e+03    1.84275e+04    1.24117e+04    1.05625e+03   -2.90938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49655e+03    1.04127e+05    2.78792e+05   -1.71696e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20392e+04   -1.72808e+06    3.48267e+05   -1.37982e+06   -1.22957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.11507e+02    6.80099e+01    3.90738e-06

           Step           Time
       22840000    45680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41391e+03    1.83510e+04    1.27588e+04    1.17089e+03   -2.88808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51510e+03    1.04324e+05    2.77647e+05   -1.71592e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20913e+04   -1.72724e+06    3.48676e+05   -1.37856e+06   -1.22957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11250e+02   -6.95262e+01    3.94388e-06

           Step           Time
       22845000    45690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66729e+03    1.84928e+04    1.24279e+04    1.06051e+03   -2.79016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44243e+03    1.04386e+05    2.76705e+05   -1.71596e+04   -2.14646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20183e+04   -1.72921e+06    3.48783e+05   -1.38043e+06   -1.22949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11261e+02   -1.30290e+02    3.91217e-06

           Step           Time
       22850000    45700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33394e+03    1.82633e+04    1.22838e+04    1.14155e+03   -2.89029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56140e+03    1.04294e+05    2.78847e+05   -1.71385e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20239e+04   -1.72874e+06    3.47389e+05   -1.38135e+06   -1.22949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11768e+02   -2.10742e+02   -4.40036e+01    3.78224e-06

           Step           Time
       22855000    45710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37147e+03    1.81862e+04    1.23341e+04    1.07137e+03   -2.77722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62756e+03    1.04221e+05    2.77881e+05   -1.71615e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19715e+04   -1.72963e+06    3.48271e+05   -1.38136e+06   -1.22946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.11307e+02   -4.88698e+01    3.83930e-06

           Step           Time
       22860000    45720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54268e+03    1.83238e+04    1.22958e+04    1.05762e+03   -2.82820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60608e+03    1.03748e+05    2.82040e+05   -1.71798e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20241e+04   -1.72900e+06    3.47362e+05   -1.38164e+06   -1.22938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11744e+02   -2.11757e+02    1.71256e+02    3.80104e-06

           Step           Time
       22865000    45730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54741e+03    1.83048e+04    1.23320e+04    1.15072e+03   -2.90342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50710e+03    1.04204e+05    2.75351e+05   -1.71311e+04   -2.14456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20781e+04   -1.72912e+06    3.47532e+05   -1.38159e+06   -1.22938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11896e+02   -2.10560e+02   -1.75789e+02    3.87777e-06

           Step           Time
       22870000    45740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56892e+03    1.81285e+04    1.22669e+04    1.13198e+03   -2.91069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60194e+03    1.03562e+05    2.77196e+05   -1.71484e+04   -2.14566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20649e+04   -1.72920e+06    3.49940e+05   -1.37926e+06   -1.22938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14057e+02   -2.10985e+02   -7.07222e+01    4.11695e-06

           Step           Time
       22875000    45750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62539e+03    1.86919e+04    1.26198e+04    1.18849e+03   -2.97653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51801e+03    1.03471e+05    2.80998e+05   -1.71799e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.72918e+06    3.46971e+05   -1.38221e+06   -1.22927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11393e+02   -2.11760e+02    5.25396e+01    3.85302e-06

           Step           Time
       22880000    45760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56834e+03    1.80206e+04    1.26044e+04    1.13739e+03   -2.95679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51863e+03    1.03905e+05    2.77319e+05   -1.71573e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20725e+04   -1.73158e+06    3.48181e+05   -1.38340e+06   -1.22933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.11205e+02   -1.61381e+02    3.98149e-06

           Step           Time
       22885000    45770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41706e+03    1.80533e+04    1.23159e+04    1.05113e+03   -2.78479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55242e+03    1.03880e+05    2.81434e+05   -1.71472e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20935e+04   -1.73094e+06    3.49260e+05   -1.38168e+06   -1.22930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.10957e+02    1.31614e+02    3.91290e-06

           Step           Time
       22890000    45780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72294e+03    1.86624e+04    1.24238e+04    1.04095e+03   -2.92950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59404e+03    1.03664e+05    2.78689e+05   -1.71583e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22208e+04   -1.72876e+06    3.49753e+05   -1.37901e+06   -1.22920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.11228e+02    8.04497e+01    4.04345e-06

           Step           Time
       22895000    45790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24373e+03    1.80212e+04    1.24844e+04    1.04268e+03   -2.88665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55423e+03    1.04345e+05    2.79885e+05   -1.71825e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20650e+04   -1.72926e+06    3.48741e+05   -1.38052e+06   -1.22926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11825e+02    9.16405e+01    3.98603e-06

           Step           Time
       22900000    45800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34688e+03    1.80859e+04    1.25530e+04    1.09713e+03   -2.82808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66803e+03    1.04441e+05    2.80368e+05   -1.71773e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18823e+04   -1.73060e+06    3.48926e+05   -1.38168e+06   -1.22921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11697e+02    8.55474e+01    3.87866e-06

           Step           Time
       22905000    45810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64005e+03    1.82823e+04    1.24950e+04    1.09372e+03   -2.87958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46969e+03    1.03786e+05    2.77821e+05   -1.71841e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20028e+04   -1.73086e+06    3.48810e+05   -1.38205e+06   -1.22916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11864e+02   -6.32215e+01    4.03120e-06

           Step           Time
       22910000    45820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16683e+03    1.81789e+04    1.24234e+04    1.07104e+03   -2.88281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58175e+03    1.03982e+05    2.82635e+05   -1.71932e+04   -2.15333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20364e+04   -1.73134e+06    3.50125e+05   -1.38121e+06   -1.22916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14224e+02   -2.12088e+02    1.52344e+02    3.93718e-06

           Step           Time
       22915000    45830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42855e+03    1.80805e+04    1.24265e+04    9.90839e+02   -2.87934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48299e+03    1.04360e+05    2.79047e+05   -1.71654e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19918e+04   -1.73218e+06    3.46794e+05   -1.38539e+06   -1.22912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11234e+02   -2.11402e+02   -6.52777e+01    3.71086e-06

           Step           Time
       22920000    45840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61068e+03    1.83819e+04    1.24359e+04    1.11714e+03   -2.78985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42016e+03    1.04084e+05    2.79488e+05   -1.71982e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21397e+04   -1.73081e+06    3.49565e+05   -1.38124e+06   -1.22911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.12211e+02    1.18805e+01    3.80037e-06

           Step           Time
       22925000    45850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53567e+03    1.86671e+04    1.26523e+04    1.08731e+03   -2.82054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49783e+03    1.04378e+05    2.81613e+05   -1.71460e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22517e+04   -1.72772e+06    3.50012e+05   -1.37771e+06   -1.22906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14122e+02   -2.10926e+02    1.05002e+02    3.97971e-06

           Step           Time
       22930000    45860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52888e+03    1.85084e+04    1.25651e+04    1.14241e+03   -2.89200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59440e+03    1.04053e+05    2.78051e+05   -1.71741e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21110e+04   -1.72916e+06    3.49176e+05   -1.37999e+06   -1.22904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.11616e+02   -3.21423e+01    3.99669e-06

           Step           Time
       22935000    45870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56089e+03    1.78715e+04    1.22361e+04    1.06100e+03   -2.75522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53540e+03    1.04172e+05    2.81465e+05   -1.72192e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19176e+04   -1.73186e+06    3.48903e+05   -1.38296e+06   -1.22901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.12730e+02    1.60202e+02    3.92191e-06

           Step           Time
       22940000    45880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66229e+03    1.85454e+04    1.24613e+04    1.17058e+03   -2.85746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48238e+03    1.04325e+05    2.81570e+05   -1.71639e+04   -2.15210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21207e+04   -1.72979e+06    3.50702e+05   -1.37908e+06   -1.22895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14741e+02   -2.11368e+02    1.11837e+02    3.81144e-06

           Step           Time
       22945000    45890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41876e+03    1.83787e+04    1.25265e+04    1.10635e+03   -2.73793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60922e+03    1.04138e+05    2.77939e+05   -1.71873e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20468e+04   -1.72946e+06    3.49482e+05   -1.37998e+06   -1.22896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.11941e+02   -4.11487e+01    3.88625e-06

           Step           Time
       22950000    45900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65138e+03    1.77804e+04    1.25881e+04    1.04332e+03   -2.84673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51561e+03    1.04465e+05    2.80702e+05   -1.71777e+04   -2.15292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20962e+04   -1.73211e+06    3.48221e+05   -1.38388e+06   -1.22896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11707e+02   -2.69551e+00    3.94648e-06

           Step           Time
       22955000    45910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28465e+03    1.79185e+04    1.23830e+04    1.09998e+03   -2.88341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65343e+03    1.04605e+05    2.78563e+05   -1.71653e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.73204e+06    3.47888e+05   -1.38415e+06   -1.22893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.11401e+02    2.60980e+01    3.86282e-06

           Step           Time
       22960000    45920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55324e+03    1.80221e+04    1.23637e+04    1.03002e+03   -2.84502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55647e+03    1.04600e+05    2.79518e+05   -1.71645e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21544e+04   -1.72992e+06    3.47557e+05   -1.38237e+06   -1.22890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11919e+02   -2.11380e+02   -2.24627e+01    3.91345e-06

           Step           Time
       22965000    45930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45075e+03    1.82782e+04    1.23872e+04    1.01348e+03   -2.88831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53979e+03    1.04541e+05    2.82389e+05   -1.72281e+04   -2.15335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20755e+04   -1.73080e+06    3.48921e+05   -1.38187e+06   -1.22886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.12948e+02    1.93716e+02    3.82246e-06

           Step           Time
       22970000    45940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47848e+03    1.84680e+04    1.23878e+04    1.08777e+03   -2.82817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55734e+03    1.04417e+05    2.79942e+05   -1.71277e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19786e+04   -1.72852e+06    3.47907e+05   -1.38062e+06   -1.22881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.10476e+02    2.78176e+01    3.97507e-06

           Step           Time
       22975000    45950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62411e+03    1.85263e+04    1.24734e+04    1.11964e+03   -2.85584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48467e+03    1.04082e+05    2.76895e+05   -1.71105e+04   -2.14351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23110e+04   -1.72596e+06    3.48399e+05   -1.37756e+06   -1.22878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10055e+02   -6.90229e+01    4.05586e-06

           Step           Time
       22980000    45960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46990e+03    1.82962e+04    1.24404e+04    1.07804e+03   -2.99187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61500e+03    1.04715e+05    2.78576e+05   -1.71564e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22428e+04   -1.73070e+06    3.49395e+05   -1.38130e+06   -1.22881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.11182e+02    4.12118e+00    3.79501e-06

           Step           Time
       22985000    45970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06872e+03    1.80819e+04    1.23081e+04    1.11970e+03   -2.94372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65557e+03    1.04810e+05    2.77993e+05   -1.71665e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21619e+04   -1.73074e+06    3.46954e+05   -1.38379e+06   -1.22876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11378e+02   -2.11431e+02    1.62671e+01    3.80272e-06

           Step           Time
       22990000    45980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38064e+03    1.83339e+04    1.24490e+04    1.18974e+03   -2.89761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54200e+03    1.04385e+05    2.80953e+05   -1.71859e+04   -2.15208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21324e+04   -1.73079e+06    3.49188e+05   -1.38161e+06   -1.22874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11908e+02    9.26675e+01    3.94738e-06

           Step           Time
       22995000    45990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68970e+03    1.81302e+04    1.23055e+04    1.07899e+03   -2.92962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49041e+03    1.04359e+05    2.77935e+05   -1.71622e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19730e+04   -1.73130e+06    3.49896e+05   -1.38140e+06   -1.22870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14018e+02   -2.11324e+02   -5.70210e+01    4.08373e-06

Writing checkpoint, step 22997500 at Wed Dec 13 23:59:24 2023


           Step           Time
       23000000    46000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69220e+03    1.80898e+04    1.24225e+04    1.17142e+03   -2.85074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41554e+03    1.04288e+05    2.82244e+05   -1.71714e+04   -2.15345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20104e+04   -1.73113e+06    3.48985e+05   -1.38215e+06   -1.22865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.11551e+02    6.54943e+01    3.95954e-06

           Step           Time
       23005000    46010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43957e+03    1.82890e+04    1.23446e+04    1.10127e+03   -2.93407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55961e+03    1.04328e+05    2.78586e+05   -1.71299e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22437e+04   -1.72944e+06    3.50317e+05   -1.37912e+06   -1.22863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14396e+02   -2.10530e+02   -7.40873e+00    3.82704e-06

           Step           Time
       23010000    46020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45792e+03    1.86416e+04    1.24069e+04    1.13036e+03   -2.93511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60369e+03    1.04143e+05    2.78912e+05   -1.71315e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22375e+04   -1.72885e+06    3.49314e+05   -1.37954e+06   -1.22859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.10570e+02   -1.92380e+01    3.98519e-06

           Step           Time
       23015000    46030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66850e+03    1.82880e+04    1.23611e+04    1.11652e+03   -2.86391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52550e+03    1.04272e+05    2.78710e+05   -1.71756e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21977e+04   -1.72783e+06    3.49670e+05   -1.37816e+06   -1.22854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.11654e+02    3.48110e+01    3.91323e-06

           Step           Time
       23020000    46040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69410e+03    1.79149e+04    1.25641e+04    1.03501e+03   -2.82999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52352e+03    1.04582e+05    2.80650e+05   -1.71633e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21512e+04   -1.73090e+06    3.49467e+05   -1.38143e+06   -1.22846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.11351e+02    8.12107e+00    3.93218e-06

           Step           Time
       23025000    46050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62180e+03    1.84629e+04    1.25147e+04    1.06698e+03   -3.00076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48732e+03    1.04154e+05    2.80262e+05   -1.71543e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22008e+04   -1.72969e+06    3.49749e+05   -1.37995e+06   -1.22847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11131e+02   -6.67418e+00    3.87302e-06

           Step           Time
       23030000    46060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61667e+03    1.84485e+04    1.22292e+04    1.08908e+03   -2.89042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36968e+03    1.04476e+05    2.79235e+05   -1.72051e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19671e+04   -1.73084e+06    3.49144e+05   -1.38169e+06   -1.22839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.12381e+02   -4.69567e+01    3.96231e-06

           Step           Time
       23035000    46070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27252e+03    1.85146e+04    1.23334e+04    1.09391e+03   -2.89540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47073e+03    1.04511e+05    2.76216e+05   -1.71433e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19982e+04   -1.72958e+06    3.47763e+05   -1.38182e+06   -1.22837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.10859e+02   -1.37543e+02    4.06287e-06

           Step           Time
       23040000    46080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39639e+03    1.81670e+04    1.23500e+04    1.09084e+03   -2.75146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47050e+03    1.04485e+05    2.77998e+05   -1.71509e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20359e+04   -1.73180e+06    3.46909e+05   -1.38489e+06   -1.22831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11337e+02   -2.11046e+02   -4.00434e+01    3.86102e-06

           Step           Time
       23045000    46090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60298e+03    1.82077e+04    1.22562e+04    1.09871e+03   -2.87699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53700e+03    1.04585e+05    2.77863e+05   -1.71139e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21903e+04   -1.73022e+06    3.49701e+05   -1.38051e+06   -1.22829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.10138e+02   -1.21085e+02    4.05504e-06

           Step           Time
       23050000    46100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36746e+03    1.82672e+04    1.24123e+04    1.10837e+03   -2.83067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50607e+03    1.04327e+05    2.79429e+05   -1.71697e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21367e+04   -1.73129e+06    3.48692e+05   -1.38260e+06   -1.22827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11509e+02    1.09393e+01    3.80287e-06

           Step           Time
       23055000    46110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39531e+03    1.83657e+04    1.23957e+04    1.12781e+03   -2.86938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68908e+03    1.04761e+05    2.78337e+05   -1.71811e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18815e+04   -1.72839e+06    3.49121e+05   -1.37927e+06   -1.22822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11789e+02    8.52308e+01    3.95643e-06

           Step           Time
       23060000    46120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59933e+03    1.81773e+04    1.23899e+04    1.03800e+03   -2.91643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50141e+03    1.04263e+05    2.78939e+05   -1.71513e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19472e+04   -1.73067e+06    3.49050e+05   -1.38162e+06   -1.22819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11056e+02   -6.72561e+00    3.93050e-06

           Step           Time
       23065000    46130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67548e+03    1.85305e+04    1.24528e+04    1.04546e+03   -2.85586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54791e+03    1.04258e+05    2.79728e+05   -1.71824e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19292e+04   -1.72902e+06    3.47788e+05   -1.38123e+06   -1.22814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.11823e+02    5.97882e+01    3.98710e-06

           Step           Time
       23070000    46140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68567e+03    1.80794e+04    1.22605e+04    1.12052e+03   -2.84883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40000e+03    1.04605e+05    2.80014e+05   -1.71446e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21515e+04   -1.73158e+06    3.48088e+05   -1.38349e+06   -1.22814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.10892e+02   -8.07128e+00    3.83945e-06

           Step           Time
       23075000    46150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58288e+03    1.78584e+04    1.24095e+04    1.10938e+03   -2.90248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53664e+03    1.04829e+05    2.78661e+05   -1.71382e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21065e+04   -1.72817e+06    3.48839e+05   -1.37933e+06   -1.22816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10735e+02   -7.75510e+01    3.92226e-06

           Step           Time
       23080000    46160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54495e+03    1.83698e+04    1.24498e+04    1.08880e+03   -2.93123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51496e+03    1.04729e+05    2.76871e+05   -1.71696e+04   -2.14666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21968e+04   -1.72900e+06    3.46184e+05   -1.38281e+06   -1.22805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10687e+02   -2.11506e+02   -1.52256e+02    3.91174e-06

           Step           Time
       23085000    46170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56606e+03    1.82952e+04    1.24076e+04    1.11825e+03   -2.93554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53995e+03    1.04409e+05    2.77223e+05   -1.71362e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.72844e+06    3.49241e+05   -1.37920e+06   -1.22812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10685e+02   -3.22013e+01    4.14519e-06

           Step           Time
       23090000    46180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49453e+03    1.82166e+04    1.23978e+04    1.10222e+03   -2.92773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52447e+03    1.04404e+05    2.79186e+05   -1.71645e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20193e+04   -1.72765e+06    3.48965e+05   -1.37868e+06   -1.22804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11381e+02    7.03604e+01    3.87676e-06

           Step           Time
       23095000    46190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44167e+03    1.81941e+04    1.25720e+04    1.11646e+03   -2.89614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53324e+03    1.04532e+05    2.80683e+05   -1.71916e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21111e+04   -1.73105e+06    3.49249e+05   -1.38180e+06   -1.22801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.12049e+02    1.82687e+02    3.96037e-06

           Step           Time
       23100000    46200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40931e+03    1.82773e+04    1.24540e+04    1.13297e+03   -2.87388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64674e+03    1.04391e+05    2.79686e+05   -1.71577e+04   -2.15295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20848e+04   -1.73290e+06    3.48501e+05   -1.38440e+06   -1.22797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11214e+02   -1.72250e+01    3.84650e-06

           Step           Time
       23105000    46210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56708e+03    1.80987e+04    1.23067e+04    1.13135e+03   -2.81500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47710e+03    1.03751e+05    2.80487e+05   -1.71677e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22169e+04   -1.72825e+06    3.47039e+05   -1.38121e+06   -1.22794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11454e+02   -2.11460e+02    7.61813e+00    3.97868e-06

           Step           Time
       23110000    46220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48611e+03    1.82292e+04    1.23076e+04    1.04860e+03   -2.84374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58388e+03    1.03842e+05    2.78041e+05   -1.71211e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21243e+04   -1.72918e+06    3.49339e+05   -1.37984e+06   -1.22790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.10315e+02   -5.19201e+01    4.04806e-06

           Step           Time
       23115000    46230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66278e+03    1.84569e+04    1.23636e+04    1.09139e+03   -2.95230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48419e+03    1.04197e+05    2.76621e+05   -1.71573e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22230e+04   -1.73020e+06    3.50225e+05   -1.37998e+06   -1.22787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14313e+02   -2.11203e+02   -3.19479e+01    4.04027e-06

           Step           Time
       23120000    46240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52218e+03    1.82395e+04    1.23418e+04    1.02340e+03   -2.82328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63794e+03    1.04180e+05    2.81068e+05   -1.71939e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21294e+04   -1.73066e+06    3.49476e+05   -1.38118e+06   -1.22783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.12104e+02    1.44897e+02    3.83014e-06

           Step           Time
       23125000    46250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69984e+03    1.79224e+04    1.23802e+04    1.05343e+03   -3.03291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43770e+03    1.04132e+05    2.79183e+05   -1.71414e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19607e+04   -1.73104e+06    3.47390e+05   -1.38365e+06   -1.22780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11769e+02   -2.10813e+02   -4.10329e+01    3.90935e-06

           Step           Time
       23130000    46260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57310e+03    1.83859e+04    1.22510e+04    1.06687e+03   -2.82965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42355e+03    1.03594e+05    2.81194e+05   -1.71981e+04   -2.15326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20553e+04   -1.73274e+06    3.47479e+05   -1.38526e+06   -1.22777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11849e+02   -2.12208e+02    7.85978e-01    3.91751e-06

           Step           Time
       23135000    46270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57569e+03    1.83137e+04    1.23728e+04    1.12300e+03   -2.87186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50859e+03    1.04155e+05    2.78997e+05   -1.71958e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20953e+04   -1.72989e+06    3.49418e+05   -1.38047e+06   -1.22774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.12152e+02   -1.37485e+01    3.96278e-06

           Step           Time
       23140000    46280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69469e+03    1.82595e+04    1.24276e+04    1.12162e+03   -2.94218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42779e+03    1.04150e+05    2.78435e+05   -1.71200e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20859e+04   -1.72794e+06    3.49677e+05   -1.37826e+06   -1.22778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.10288e+02   -1.17313e+02    3.80879e-06

           Step           Time
       23145000    46290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54137e+03    1.82657e+04    1.24949e+04    1.18648e+03   -2.94544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51664e+03    1.04299e+05    2.78638e+05   -1.71859e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20418e+04   -1.73218e+06    3.48557e+05   -1.38362e+06   -1.22769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11907e+02   -3.21227e+01    3.84871e-06

           Step           Time
       23150000    46300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70911e+03    1.87625e+04    1.26210e+04    1.07221e+03   -2.88621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48807e+03    1.04064e+05    2.78872e+05   -1.71719e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21195e+04   -1.72943e+06    3.49953e+05   -1.37948e+06   -1.22764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.11564e+02   -3.07100e+01    3.93279e-06

           Step           Time
       23155000    46310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44375e+03    1.81709e+04    1.24310e+04    1.11947e+03   -2.99908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60367e+03    1.04267e+05    2.76695e+05   -1.71404e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20405e+04   -1.73025e+06    3.48256e+05   -1.38199e+06   -1.22766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.10788e+02   -8.00622e+01    3.91202e-06

           Step           Time
       23160000    46320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53598e+03    1.79255e+04    1.22628e+04    1.08818e+03   -2.93803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50597e+03    1.03933e+05    2.78301e+05   -1.71368e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19742e+04   -1.73135e+06    3.48753e+05   -1.38259e+06   -1.22768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10701e+02   -2.78137e+01    4.00706e-06

           Step           Time
       23165000    46330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49008e+03    1.83418e+04    1.25292e+04    1.06270e+03   -2.89785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52288e+03    1.04177e+05    2.78988e+05   -1.71562e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22908e+04   -1.72991e+06    3.48420e+05   -1.38149e+06   -1.22758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11178e+02   -6.52386e+00    3.89653e-06

           Step           Time
       23170000    46340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45258e+03    1.79445e+04    1.24149e+04    1.09246e+03   -2.99958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47408e+03    1.04497e+05    2.76596e+05   -1.72066e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18616e+04   -1.73313e+06    3.49390e+05   -1.38374e+06   -1.22760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.12419e+02   -9.35796e+01    3.89882e-06

           Step           Time
       23175000    46350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79412e+03    1.84572e+04    1.24751e+04    1.10633e+03   -2.96624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42486e+03    1.03736e+05    2.78452e+05   -1.71266e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23545e+04   -1.72915e+06    3.50087e+05   -1.37906e+06   -1.22753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14190e+02   -2.10449e+02   -6.53813e+01    4.05620e-06

           Step           Time
       23180000    46360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58376e+03    1.85438e+04    1.24392e+04    1.03705e+03   -3.00065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53457e+03    1.03762e+05    2.79980e+05   -1.71596e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23195e+04   -1.72884e+06    3.47668e+05   -1.38117e+06   -1.22743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12019e+02   -2.11260e+02    1.16366e+02    3.92118e-06

           Step           Time
       23185000    46370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46179e+03    1.83721e+04    1.25881e+04    1.10904e+03   -2.82985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53992e+03    1.03696e+05    2.78806e+05   -1.71408e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21440e+04   -1.72726e+06    3.49511e+05   -1.37775e+06   -1.22747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.10798e+02    6.88904e+00    3.94468e-06

           Step           Time
       23190000    46380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39516e+03    1.86809e+04    1.24643e+04    1.11648e+03   -2.86683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37170e+03    1.03645e+05    2.78459e+05   -1.71461e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18329e+04   -1.72891e+06    3.48779e+05   -1.38013e+06   -1.22741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.10928e+02   -3.12394e+01    3.98862e-06

           Step           Time
       23195000    46390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27054e+03    1.82033e+04    1.26134e+04    1.11737e+03   -2.97518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53838e+03    1.04304e+05    2.80204e+05   -1.71861e+04   -2.15212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20936e+04   -1.73194e+06    3.47098e+05   -1.38484e+06   -1.22739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11507e+02   -2.11912e+02    3.06921e+01    3.78741e-06

           Step           Time
       23200000    46400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71018e+03    1.82851e+04    1.23580e+04    1.09261e+03   -2.97395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48646e+03    1.04340e+05    2.80983e+05   -1.71803e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20224e+04   -1.72864e+06    3.48877e+05   -1.37977e+06   -1.22732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.11769e+02    1.25373e+01    4.07629e-06

           Step           Time
       23205000    46410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45131e+03    1.82133e+04    1.25366e+04    1.16955e+03   -2.99553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42538e+03    1.03746e+05    2.78227e+05   -1.71297e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20263e+04   -1.72988e+06    3.48950e+05   -1.38093e+06   -1.22732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.10526e+02   -6.30058e+01    4.08763e-06

           Step           Time
       23210000    46420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40832e+03    1.80028e+04    1.24452e+04    1.09757e+03   -2.90457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58058e+03    1.04111e+05    2.79851e+05   -1.71442e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19698e+04   -1.73006e+06    3.48585e+05   -1.38148e+06   -1.22726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.10883e+02    2.49547e+01    3.88583e-06

           Step           Time
       23215000    46430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70355e+03    1.83587e+04    1.26227e+04    1.11376e+03   -3.00494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41837e+03    1.04530e+05    2.77255e+05   -1.71275e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20582e+04   -1.72925e+06    3.51338e+05   -1.37791e+06   -1.22727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15312e+02   -2.10471e+02   -1.71337e+02    3.78271e-06

           Step           Time
       23220000    46440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46281e+03    1.77028e+04    1.24044e+04    1.06167e+03   -2.87690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54324e+03    1.04410e+05    2.79520e+05   -1.71798e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20448e+04   -1.73153e+06    3.48404e+05   -1.38312e+06   -1.22723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11759e+02   -1.67382e+01    3.96734e-06

           Step           Time
       23225000    46450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42174e+03    1.81906e+04    1.23653e+04    1.11791e+03   -2.92933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50688e+03    1.04194e+05    2.77766e+05   -1.71303e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23684e+04   -1.73165e+06    3.47384e+05   -1.38426e+06   -1.22717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11764e+02   -2.10541e+02   -1.34575e+02    3.98549e-06

           Step           Time
       23230000    46460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57072e+03    1.80733e+04    1.23620e+04    1.10705e+03   -2.86923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47177e+03    1.04414e+05    2.76242e+05   -1.71315e+04   -2.14445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21018e+04   -1.72811e+06    3.49289e+05   -1.37882e+06   -1.22721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.10569e+02   -1.47545e+02    3.98760e-06

           Step           Time
       23235000    46470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41604e+03    1.83157e+04    1.25154e+04    1.14598e+03   -2.89649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58912e+03    1.04761e+05    2.79354e+05   -1.72129e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21292e+04   -1.72949e+06    3.50389e+05   -1.37910e+06   -1.22717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14460e+02   -2.12573e+02    9.05933e+01    4.06150e-06

           Step           Time
       23240000    46480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19845e+03    1.83083e+04    1.23841e+04    1.13520e+03   -2.92186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65690e+03    1.04205e+05    2.79671e+05   -1.71345e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.72946e+06    3.48640e+05   -1.38082e+06   -1.22708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10643e+02    4.41602e+01    3.96590e-06

           Step           Time
       23245000    46490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51304e+03    1.81563e+04    1.25982e+04    1.11038e+03   -2.84346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46274e+03    1.04522e+05    2.76673e+05   -1.71317e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21947e+04   -1.73065e+06    3.48421e+05   -1.38223e+06   -1.22708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.10575e+02   -6.34245e+01    3.87427e-06

           Step           Time
       23250000    46500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54246e+03    1.83951e+04    1.22998e+04    1.05682e+03   -2.90580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39333e+03    1.04144e+05    2.79051e+05   -1.71754e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19068e+04   -1.73261e+06    3.50597e+05   -1.38202e+06   -1.22706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14647e+02   -2.11650e+02   -5.78021e+01    3.92007e-06

           Step           Time
       23255000    46510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55337e+03    1.82534e+04    1.23079e+04    1.04602e+03   -2.82141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52416e+03    1.03981e+05    2.80992e+05   -1.71159e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22567e+04   -1.73087e+06    3.49333e+05   -1.38154e+06   -1.22699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10188e+02    6.02736e+01    4.37941e-06

           Step           Time
       23260000    46520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62040e+03    1.84402e+04    1.23186e+04    1.14739e+03   -2.89307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52400e+03    1.04192e+05    2.79828e+05   -1.71916e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20803e+04   -1.73024e+06    3.50441e+05   -1.37980e+06   -1.22697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14508e+02   -2.12048e+02    7.54001e+01    4.13719e-06

           Step           Time
       23265000    46530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52683e+03    1.82911e+04    1.24357e+04    1.14915e+03   -2.94804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59319e+03    1.03989e+05    2.81233e+05   -1.71509e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19922e+04   -1.73144e+06    3.48172e+05   -1.38327e+06   -1.22691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11047e+02    4.06650e+01    4.05057e-06

           Step           Time
       23270000    46540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36608e+03    1.82337e+04    1.25360e+04    1.09050e+03   -2.87863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50372e+03    1.04565e+05    2.80948e+05   -1.71749e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22219e+04   -1.73044e+06    3.47368e+05   -1.38307e+06   -1.22690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.11638e+02    7.73950e+01    3.95418e-06

           Step           Time
       23275000    46550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50476e+03    1.80471e+04    1.24633e+04    1.04313e+03   -2.86071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57446e+03    1.04287e+05    2.78246e+05   -1.71054e+04   -2.14704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21266e+04   -1.72871e+06    3.47196e+05   -1.38151e+06   -1.22688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11595e+02   -2.09929e+02   -6.48171e+01    3.97046e-06

           Step           Time
       23280000    46560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58197e+03    1.83304e+04    1.23745e+04    1.12871e+03   -2.87542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38798e+03    1.03951e+05    2.80059e+05   -1.71828e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.72908e+06    3.47287e+05   -1.38179e+06   -1.22686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11677e+02   -2.11832e+02    2.96979e+01    3.95494e-06

           Step           Time
       23285000    46570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22544e+03    1.82539e+04    1.27135e+04    1.04206e+03   -2.87364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56575e+03    1.03890e+05    2.80778e+05   -1.72149e+04   -2.15105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19601e+04   -1.73071e+06    3.48442e+05   -1.38227e+06   -1.22684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.12622e+02    1.37326e+02    3.96718e-06

           Step           Time
       23290000    46580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43820e+03    1.81166e+04    1.25077e+04    1.05386e+03   -2.87024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55397e+03    1.04238e+05    2.80697e+05   -1.71243e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23534e+04   -1.72923e+06    3.49529e+05   -1.37970e+06   -1.22680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.10393e+02    3.09162e+01    4.12685e-06

           Step           Time
       23295000    46590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64835e+03    1.82280e+04    1.23062e+04    1.04949e+03   -2.84984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49337e+03    1.04199e+05    2.79563e+05   -1.71582e+04   -2.14775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23203e+04   -1.72795e+06    3.48349e+05   -1.37960e+06   -1.22676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.11225e+02    5.81869e+01    3.97183e-06

           Step           Time
       23300000    46600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43525e+03    1.83797e+04    1.23748e+04    1.08811e+03   -2.82374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46592e+03    1.04229e+05    2.78437e+05   -1.71278e+04   -2.14587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.72721e+06    3.48776e+05   -1.37843e+06   -1.22677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10478e+02    1.34342e+01    3.99595e-06

           Step           Time
       23305000    46610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69341e+03    1.81692e+04    1.23437e+04    1.15902e+03   -2.79474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50497e+03    1.03519e+05    2.77277e+05   -1.71676e+04   -2.14685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21124e+04   -1.73003e+06    3.50189e+05   -1.37984e+06   -1.22676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14281e+02   -2.11457e+02   -8.67659e+01    4.09224e-06

           Step           Time
       23310000    46620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53963e+03    1.80984e+04    1.24159e+04    1.04970e+03   -2.84962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40023e+03    1.04001e+05    2.80161e+05   -1.71324e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20480e+04   -1.73193e+06    3.48555e+05   -1.38338e+06   -1.22671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.10591e+02   -1.52414e+01    3.83236e-06

           Step           Time
       23315000    46630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40469e+03    1.80668e+04    1.26740e+04    1.12531e+03   -2.89968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58422e+03    1.04207e+05    2.78995e+05   -1.71796e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21773e+04   -1.72892e+06    3.47850e+05   -1.38107e+06   -1.22664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.11752e+02    6.03925e+01    3.92098e-06

           Step           Time
       23320000    46640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53852e+03    1.82416e+04    1.23077e+04    1.03047e+03   -2.75489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53026e+03    1.04105e+05    2.80144e+05   -1.71684e+04   -2.15135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19944e+04   -1.73138e+06    3.48972e+05   -1.38241e+06   -1.22663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11476e+02    1.30271e+01    4.07280e-06

           Step           Time
       23325000    46650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47632e+03    1.80808e+04    1.25430e+04    9.73122e+02   -2.92522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54074e+03    1.04205e+05    2.79722e+05   -1.71577e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19393e+04   -1.72893e+06    3.48602e+05   -1.38033e+06   -1.22662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11214e+02    4.38859e+01    4.21105e-06

           Step           Time
       23330000    46660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45765e+03    1.85157e+04    1.24464e+04    1.07507e+03   -2.83837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46040e+03    1.04165e+05    2.78131e+05   -1.71686e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21633e+04   -1.73065e+06    3.47350e+05   -1.38330e+06   -1.22658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11733e+02   -2.11481e+02   -5.15405e+01    3.93408e-06

           Step           Time
       23335000    46670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67992e+03    1.83238e+04    1.23883e+04    1.01915e+03   -2.80663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50451e+03    1.04434e+05    2.77311e+05   -1.71505e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21415e+04   -1.72725e+06    3.49115e+05   -1.37814e+06   -1.22656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11037e+02   -3.32357e+01    3.99406e-06

           Step           Time
       23340000    46680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48809e+03    1.83390e+04    1.23547e+04    1.00670e+03   -2.84688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55108e+03    1.04471e+05    2.79661e+05   -1.71856e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19903e+04   -1.73060e+06    3.48217e+05   -1.38238e+06   -1.22649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11901e+02    5.58094e+01    3.88826e-06

           Step           Time
       23345000    46690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54802e+03    1.81977e+04    1.23119e+04    1.02833e+03   -2.90455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48498e+03    1.04085e+05    2.79463e+05   -1.71002e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21152e+04   -1.72969e+06    3.48604e+05   -1.38109e+06   -1.22646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.09802e+02   -2.36823e+01    3.99107e-06

           Step           Time
       23350000    46700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58067e+03    1.80133e+04    1.24365e+04    1.09924e+03   -2.81657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55160e+03    1.04137e+05    2.80275e+05   -1.71219e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21707e+04   -1.72974e+06    3.49093e+05   -1.38065e+06   -1.22648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.10335e+02    2.93584e+01    4.14220e-06

           Step           Time
       23355000    46710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42610e+03    1.82566e+04    1.25445e+04    1.12268e+03   -2.86259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51398e+03    1.04697e+05    2.78507e+05   -1.71698e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.73012e+06    3.51766e+05   -1.37835e+06   -1.22644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15697e+02   -2.11510e+02   -4.00783e+01    3.90814e-06

           Step           Time
       23360000    46720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77793e+03    1.81777e+04    1.24137e+04    1.06717e+03   -2.90838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43423e+03    1.04164e+05    2.80543e+05   -1.71459e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18651e+04   -1.73079e+06    3.47107e+05   -1.38368e+06   -1.22638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11515e+02   -2.10923e+02   -3.02443e+01    4.01604e-06

           Step           Time
       23365000    46730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63703e+03    1.81442e+04    1.24852e+04    1.06473e+03   -2.90044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50602e+03    1.03956e+05    2.77610e+05   -1.70888e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20284e+04   -1.73013e+06    3.49447e+05   -1.38069e+06   -1.22636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.09522e+02   -1.11805e+02    4.04386e-06

           Step           Time
       23370000    46740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47037e+03    1.82675e+04    1.24271e+04    1.14776e+03   -2.85303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61448e+03    1.03902e+05    2.77722e+05   -1.71510e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21657e+04   -1.73029e+06    3.48615e+05   -1.38168e+06   -1.22631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11049e+02   -4.24816e+01    3.97023e-06

           Step           Time
       23375000    46750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38565e+03    1.84772e+04    1.21586e+04    1.06609e+03   -2.89238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59300e+03    1.04519e+05    2.82124e+05   -1.71629e+04   -2.15534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20836e+04   -1.73299e+06    3.48545e+05   -1.38445e+06   -1.22629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.11341e+02    1.04398e+02    3.93806e-06

           Step           Time
       23380000    46760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42091e+03    1.85694e+04    1.24986e+04    1.11885e+03   -2.82701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55896e+03    1.03834e+05    2.78092e+05   -1.71424e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20577e+04   -1.72821e+06    3.47606e+05   -1.38060e+06   -1.22626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.10838e+02   -2.66908e+01    3.96569e-06

           Step           Time
       23385000    46770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67941e+03    1.82752e+04    1.23772e+04    1.06362e+03   -2.79888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47081e+03    1.04229e+05    2.77949e+05   -1.71136e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22337e+04   -1.72835e+06    3.50127e+05   -1.37823e+06   -1.22628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14225e+02   -2.10130e+02   -9.67639e+01    4.26519e-06

           Step           Time
       23390000    46780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61123e+03    1.79024e+04    1.25167e+04    1.14477e+03   -2.89376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59661e+03    1.03941e+05    2.79888e+05   -1.71879e+04   -2.15389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20984e+04   -1.73427e+06    3.48791e+05   -1.38548e+06   -1.22623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11958e+02   -2.93457e+01    3.87885e-06

           Step           Time
       23395000    46790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44566e+03    1.87218e+04    1.24533e+04    1.12148e+03   -3.00000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38098e+03    1.04271e+05    2.78021e+05   -1.71665e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20664e+04   -1.73080e+06    3.48290e+05   -1.38251e+06   -1.22613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11430e+02   -6.93162e+01    3.92175e-06

           Step           Time
       23400000    46800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88359e+03    1.83224e+04    1.25752e+04    1.13095e+03   -3.00059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42369e+03    1.03846e+05    2.80920e+05   -1.71600e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20471e+04   -1.72874e+06    3.48494e+05   -1.38024e+06   -1.22611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11271e+02    1.55112e+01    3.99874e-06

           Step           Time
       23405000    46810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67796e+03    1.81552e+04    1.25203e+04    1.00426e+03   -2.87554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52687e+03    1.03573e+05    2.80304e+05   -1.71495e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21094e+04   -1.73264e+06    3.46665e+05   -1.38598e+06   -1.22610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11119e+02   -2.11011e+02   -1.68721e+01    3.84247e-06

           Step           Time
       23410000    46820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48297e+03    1.82135e+04    1.26216e+04    1.15522e+03   -2.91030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54462e+03    1.03664e+05    2.80670e+05   -1.72012e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20621e+04   -1.73011e+06    3.49350e+05   -1.38076e+06   -1.22612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13528e+02   -2.12284e+02    8.12104e+01    4.01901e-06

           Step           Time
       23415000    46830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63538e+03    1.79805e+04    1.22628e+04    9.93766e+02   -2.89775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44901e+03    1.04107e+05    2.76221e+05   -1.71299e+04   -2.14614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20490e+04   -1.73047e+06    3.47880e+05   -1.38259e+06   -1.22608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.10530e+02   -1.53300e+02    3.95278e-06

           Step           Time
       23420000    46840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70553e+03    1.84892e+04    1.25740e+04    1.09107e+03   -3.02218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44898e+03    1.03840e+05    2.79855e+05   -1.71725e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22716e+04   -1.72910e+06    3.47891e+05   -1.38121e+06   -1.22602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.11578e+02    3.45156e+00    4.00260e-06

           Step           Time
       23425000    46850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62110e+03    1.84030e+04    1.24456e+04    1.15728e+03   -2.92347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50934e+03    1.03850e+05    2.79502e+05   -1.71785e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21351e+04   -1.72862e+06    3.49690e+05   -1.37893e+06   -1.22602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.11726e+02    5.32338e+01    3.89452e-06

           Step           Time
       23430000    46860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76617e+03    1.82188e+04    1.24733e+04    1.09431e+03   -2.80642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48159e+03    1.04270e+05    2.78230e+05   -1.71397e+04   -2.14490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23237e+04   -1.72599e+06    3.48274e+05   -1.37771e+06   -1.22596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.10772e+02   -2.89656e+01    4.04343e-06

           Step           Time
       23435000    46870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.13723e+03    1.81244e+04    1.25034e+04    1.14056e+03   -2.85820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55462e+03    1.04148e+05    2.79678e+05   -1.71848e+04   -2.15171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18664e+04   -1.73260e+06    3.49377e+05   -1.38322e+06   -1.22598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.11881e+02   -6.92685e-02    3.92882e-06

           Step           Time
       23440000    46880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58515e+03    1.82033e+04    1.24608e+04    1.13366e+03   -2.78315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47258e+03    1.04043e+05    2.78932e+05   -1.71299e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.72910e+06    3.48785e+05   -1.38032e+06   -1.22593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10531e+02   -3.72713e+00    4.03779e-06

           Step           Time
       23445000    46890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44096e+03    1.85398e+04    1.23826e+04    1.11448e+03   -2.97605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62923e+03    1.03953e+05    2.78917e+05   -1.71624e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23854e+04   -1.72799e+06    3.49610e+05   -1.37838e+06   -1.22585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13762e+02   -2.11330e+02    7.49714e+01    4.11373e-06

           Step           Time
       23450000    46900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47686e+03    1.83571e+04    1.25511e+04    1.01971e+03   -2.80710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54946e+03    1.04277e+05    2.76331e+05   -1.72112e+04   -2.14514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.72851e+06    3.47862e+05   -1.38065e+06   -1.22586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.12531e+02   -2.28605e+01    4.15817e-06

           Step           Time
       23455000    46910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54520e+03    1.82094e+04    1.23052e+04    1.15907e+03   -2.93064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49656e+03    1.04147e+05    2.80107e+05   -1.71600e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19927e+04   -1.73053e+06    3.49051e+05   -1.38148e+06   -1.22581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11271e+02   -2.39525e+01    3.99291e-06

           Step           Time
       23460000    46920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52245e+03    1.80620e+04    1.25495e+04    1.15311e+03   -2.83870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58094e+03    1.04112e+05    2.81210e+05   -1.71695e+04   -2.15189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22224e+04   -1.73049e+06    3.48558e+05   -1.38193e+06   -1.22578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11504e+02    9.68640e+01    3.97367e-06

           Step           Time
       23465000    46930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63898e+03    1.82675e+04    1.23912e+04    1.09161e+03   -2.83307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56936e+03    1.03760e+05    2.78415e+05   -1.71294e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19787e+04   -1.73044e+06    3.49965e+05   -1.38048e+06   -1.22577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14080e+02   -2.10519e+02   -7.11333e+01    3.93381e-06

           Step           Time
       23470000    46940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35388e+03    1.86899e+04    1.24254e+04    1.07347e+03   -2.83934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53232e+03    1.03903e+05    2.79452e+05   -1.71571e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22370e+04   -1.72768e+06    3.48901e+05   -1.37878e+06   -1.22571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11200e+02    5.42676e+01    3.97319e-06

           Step           Time
       23475000    46950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48296e+03    1.79763e+04    1.25209e+04    1.02167e+03   -2.95678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51739e+03    1.04144e+05    2.79405e+05   -1.71455e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21663e+04   -1.73065e+06    3.49816e+05   -1.38083e+06   -1.22572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.10914e+02    3.03058e+01    3.83516e-06

           Step           Time
       23480000    46960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59967e+03    1.84525e+04    1.23121e+04    1.12909e+03   -2.85229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39969e+03    1.03908e+05    2.79941e+05   -1.71648e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22997e+04   -1.72967e+06    3.47369e+05   -1.38231e+06   -1.22562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11751e+02   -2.11390e+02   -6.64936e+00    3.92520e-06

           Step           Time
       23485000    46970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57955e+03    1.87269e+04    1.24281e+04    1.21611e+03   -3.01493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58765e+03    1.03861e+05    2.78347e+05   -1.71356e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21747e+04   -1.72889e+06    3.48680e+05   -1.38021e+06   -1.22561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10671e+02   -7.00655e+01    3.92419e-06

           Step           Time
       23490000    46980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61399e+03    1.84191e+04    1.24154e+04    1.06502e+03   -2.99581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54265e+03    1.03844e+05    2.79875e+05   -1.71634e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20239e+04   -1.72852e+06    3.48533e+05   -1.37999e+06   -1.22557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11355e+02    5.68969e+01    3.88840e-06

           Step           Time
       23495000    46990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51856e+03    1.83951e+04    1.22202e+04    1.20107e+03   -2.91127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56068e+03    1.03875e+05    2.77614e+05   -1.71296e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21417e+04   -1.73060e+06    3.49484e+05   -1.38112e+06   -1.22557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.10524e+02   -9.46431e+01    3.94652e-06

           Step           Time
       23500000    47000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55542e+03    1.82040e+04    1.24808e+04    1.13877e+03   -2.75747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55733e+03    1.03440e+05    2.79753e+05   -1.71641e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22250e+04   -1.72810e+06    3.50430e+05   -1.37767e+06   -1.22556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14498e+02   -2.11371e+02    4.04690e+01    4.08974e-06

           Step           Time
       23505000    47010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37746e+03    1.86307e+04    1.23794e+04    1.06029e+03   -2.94317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46795e+03    1.04072e+05    2.82344e+05   -1.71551e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.72878e+06    3.48594e+05   -1.38018e+06   -1.22549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11151e+02    1.53109e+02    4.00040e-06

           Step           Time
       23510000    47020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37815e+03    1.80306e+04    1.25118e+04    1.14041e+03   -2.90222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57134e+03    1.03870e+05    2.81869e+05   -1.71982e+04   -2.15538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21756e+04   -1.73393e+06    3.48240e+05   -1.38569e+06   -1.22546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.12210e+02    8.49354e+01    3.85140e-06

           Step           Time
       23515000    47030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42755e+03    1.84069e+04    1.22974e+04    1.13525e+03   -2.78309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56966e+03    1.03924e+05    2.78791e+05   -1.71628e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19821e+04   -1.72987e+06    3.47130e+05   -1.38274e+06   -1.22544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11536e+02   -2.11339e+02    8.43477e+00    3.89187e-06

           Step           Time
       23520000    47040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70545e+03    1.79738e+04    1.23728e+04    1.17702e+03   -2.84003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58742e+03    1.04065e+05    2.81884e+05   -1.71788e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22474e+04   -1.72938e+06    3.50595e+05   -1.37878e+06   -1.22539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14645e+02   -2.11732e+02    1.23880e+02    4.01186e-06

           Step           Time
       23525000    47050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53780e+03    1.83132e+04    1.22493e+04    1.10584e+03   -2.99255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54349e+03    1.03683e+05    2.77071e+05   -1.71356e+04   -2.14652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20679e+04   -1.73008e+06    3.47754e+05   -1.38232e+06   -1.22541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.10671e+02   -1.06286e+02    3.88039e-06

           Step           Time
       23530000    47060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46944e+03    1.88022e+04    1.25002e+04    1.13815e+03   -2.99216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50047e+03    1.03120e+05    2.81919e+05   -1.71898e+04   -2.15429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21558e+04   -1.73286e+06    3.48014e+05   -1.38485e+06   -1.22534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12329e+02   -2.12003e+02    1.42918e+02    4.04379e-06

           Step           Time
       23535000    47070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50029e+03    1.82763e+04    1.23233e+04    1.10536e+03   -2.85493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62761e+03    1.04114e+05    2.78497e+05   -1.71439e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20774e+04   -1.73147e+06    3.47863e+05   -1.38361e+06   -1.22531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.10875e+02   -4.24723e+01    4.06051e-06

           Step           Time
       23540000    47080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44022e+03    1.80820e+04    1.24593e+04    1.17137e+03   -2.98571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58882e+03    1.03504e+05    2.76433e+05   -1.71503e+04   -2.14363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20669e+04   -1.72803e+06    3.48922e+05   -1.37910e+06   -1.22529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.11033e+02   -1.22349e+02    3.93776e-06

           Step           Time
       23545000    47090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51507e+03    1.83634e+04    1.25101e+04    1.05447e+03   -2.85122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51890e+03    1.03737e+05    2.76446e+05   -1.71437e+04   -2.14337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.72706e+06    3.49288e+05   -1.37777e+06   -1.22531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.10869e+02   -6.57389e+01    4.22827e-06

           Step           Time
       23550000    47100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69597e+03    1.80648e+04    1.24370e+04    1.12592e+03   -2.88846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50820e+03    1.03929e+05    2.80485e+05   -1.71380e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19523e+04   -1.72959e+06    3.48210e+05   -1.38138e+06   -1.22527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.10729e+02    1.95638e+01    4.01921e-06

           Step           Time
       23555000    47110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36127e+03    1.83877e+04    1.23970e+04    1.08782e+03   -2.94515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58751e+03    1.03998e+05    2.77114e+05   -1.71760e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20809e+04   -1.72951e+06    3.46336e+05   -1.38317e+06   -1.22521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.11663e+02    6.46845e+01    4.00364e-06

           Step           Time
       23560000    47120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66515e+03    1.79591e+04    1.24892e+04    1.21044e+03   -2.99113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64394e+03    1.04283e+05    2.80116e+05   -1.71971e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21755e+04   -1.72950e+06    3.47143e+05   -1.38236e+06   -1.22517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11547e+02   -2.12183e+02    1.05113e+02    4.28964e-06

           Step           Time
       23565000    47130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53380e+03    1.83362e+04    1.24993e+04    1.07144e+03   -2.92959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49139e+03    1.04088e+05    2.79646e+05   -1.72041e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.73033e+06    3.48338e+05   -1.38199e+06   -1.22515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.12357e+02    7.98882e+00    4.01464e-06

           Step           Time
       23570000    47140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49240e+03    1.81790e+04    1.24624e+04    1.11711e+03   -2.85623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44273e+03    1.03982e+05    2.81734e+05   -1.71954e+04   -2.15244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21976e+04   -1.73089e+06    3.49673e+05   -1.38122e+06   -1.22512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13818e+02   -2.12143e+02    1.42946e+02    3.95938e-06

           Step           Time
       23575000    47150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62011e+03    1.83493e+04    1.24931e+04    1.18898e+03   -2.90810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43041e+03    1.04029e+05    2.79908e+05   -1.71394e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20677e+04   -1.72968e+06    3.48766e+05   -1.38091e+06   -1.22509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.10765e+02   -2.03434e+01    3.95581e-06

           Step           Time
       23580000    47160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67169e+03    1.82251e+04    1.26037e+04    1.09705e+03   -2.92271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47538e+03    1.03468e+05    2.77959e+05   -1.71483e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21728e+04   -1.72881e+06    3.48072e+05   -1.38073e+06   -1.22508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.10984e+02   -8.27194e+01    3.85851e-06

           Step           Time
       23585000    47170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59952e+03    1.85505e+04    1.24858e+04    1.06591e+03   -2.87869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45462e+03    1.04124e+05    2.81219e+05   -1.71510e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20848e+04   -1.72870e+06    3.48584e+05   -1.38012e+06   -1.22501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11049e+02    1.19085e+02    4.04832e-06

           Step           Time
       23590000    47180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92819e+03    1.82679e+04    1.26175e+04    1.11870e+03   -2.93645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48261e+03    1.03782e+05    2.74845e+05   -1.71261e+04   -2.13925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22099e+04   -1.72406e+06    3.49780e+05   -1.37428e+06   -1.22497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13914e+02   -2.10437e+02   -1.51101e+02    4.15676e-06

           Step           Time
       23595000    47190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40812e+03    1.85536e+04    1.23727e+04    1.06547e+03   -2.87567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67297e+03    1.04161e+05    2.77156e+05   -1.71872e+04   -2.14592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21278e+04   -1.72847e+06    3.49368e+05   -1.37910e+06   -1.22496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.11941e+02    4.62295e+01    3.96738e-06

           Step           Time
       23600000    47200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81060e+03    1.84475e+04    1.25128e+04    1.10464e+03   -2.94697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41028e+03    1.04053e+05    2.80729e+05   -1.70947e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22461e+04   -1.72832e+06    3.48953e+05   -1.37936e+06   -1.22490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.09667e+02   -3.68020e+01    3.96451e-06

           Step           Time
       23605000    47210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59848e+03    1.77687e+04    1.26384e+04    1.12129e+03   -2.86634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54361e+03    1.03929e+05    2.80840e+05   -1.71664e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21543e+04   -1.72634e+06    3.49150e+05   -1.37719e+06   -1.22485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11428e+02    1.68215e+02    4.04255e-06

           Step           Time
       23610000    47220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69818e+03    1.79086e+04    1.23540e+04    1.08809e+03   -2.85686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47906e+03    1.03777e+05    2.79763e+05   -1.71193e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21415e+04   -1.72920e+06    3.47723e+05   -1.38148e+06   -1.22482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.10271e+02   -7.29496e+01    3.90835e-06

           Step           Time
       23615000    47230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49468e+03    1.76206e+04    1.25225e+04    1.13989e+03   -2.86952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56346e+03    1.03866e+05    2.80975e+05   -1.71848e+04   -2.15315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20121e+04   -1.73301e+06    3.48032e+05   -1.38498e+06   -1.22475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.11882e+02    3.36125e+01    3.83993e-06

           Step           Time
       23620000    47240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29035e+03    1.79531e+04    1.25538e+04    1.10545e+03   -2.97269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54227e+03    1.04277e+05    2.78650e+05   -1.71361e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22811e+04   -1.72743e+06    3.49453e+05   -1.37798e+06   -1.22475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.10683e+02    2.18254e+01    4.10189e-06

           Step           Time
       23625000    47250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19008e+03    1.84880e+04    1.26740e+04    1.21418e+03   -2.98554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58860e+03    1.03826e+05    2.78262e+05   -1.71834e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.72849e+06    3.50388e+05   -1.37810e+06   -1.22471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14460e+02   -2.11846e+02    7.93885e+01    4.00384e-06

           Step           Time
       23630000    47260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61545e+03    1.83719e+04    1.26096e+04    1.07914e+03   -3.04197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49053e+03    1.04243e+05    2.78056e+05   -1.71283e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23083e+04   -1.72782e+06    3.47625e+05   -1.38019e+06   -1.22463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.10491e+02   -8.73188e+01    4.06814e-06

           Step           Time
       23635000    47270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62023e+03    1.84482e+04    1.25874e+04    1.08244e+03   -2.85453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49478e+03    1.04020e+05    2.79533e+05   -1.71461e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21203e+04   -1.72984e+06    3.46899e+05   -1.38294e+06   -1.22460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.10928e+02    7.49367e+00    3.92188e-06

           Step           Time
       23640000    47280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50290e+03    1.84357e+04    1.25787e+04    1.09047e+03   -2.85270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52794e+03    1.04398e+05    2.78976e+05   -1.71548e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21467e+04   -1.72982e+06    3.49047e+05   -1.38077e+06   -1.22460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11143e+02    1.48180e+01    3.91909e-06

           Step           Time
       23645000    47290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31644e+03    1.82587e+04    1.25540e+04    1.03439e+03   -2.88693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57206e+03    1.03832e+05    2.79064e+05   -1.71487e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19878e+04   -1.72866e+06    3.48499e+05   -1.38016e+06   -1.22458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10993e+02    4.30757e+01    3.96024e-06

           Step           Time
       23650000    47300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55583e+03    1.85141e+04    1.25591e+04    1.13731e+03   -2.96651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39723e+03    1.04473e+05    2.78752e+05   -1.71092e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21484e+04   -1.72905e+06    3.48978e+05   -1.38007e+06   -1.22457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.10023e+02   -9.45458e+01    3.86726e-06

           Step           Time
       23655000    47310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55742e+03    1.86236e+04    1.24849e+04    1.03692e+03   -2.91019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55268e+03    1.03502e+05    2.76606e+05   -1.71875e+04   -2.14342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20816e+04   -1.72707e+06    3.49465e+05   -1.37760e+06   -1.22450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.11946e+02   -3.60694e+01    3.84710e-06

           Step           Time
       23660000    47320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54245e+03    1.81935e+04    1.25039e+04    1.16016e+03   -2.88743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46799e+03    1.03642e+05    2.78845e+05   -1.71765e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21637e+04   -1.72959e+06    3.49720e+05   -1.37987e+06   -1.22456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.11677e+02    1.74427e+01    4.03463e-06

           Step           Time
       23665000    47330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68674e+03    1.84809e+04    1.24627e+04    1.10820e+03   -3.05898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44195e+03    1.03796e+05    2.79669e+05   -1.71432e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20630e+04   -1.72901e+06    3.47466e+05   -1.38155e+06   -1.22445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11837e+02   -2.10858e+02    2.69209e+00    4.02072e-06

           Step           Time
       23670000    47340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63865e+03    1.83488e+04    1.25534e+04    1.09999e+03   -2.99575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38553e+03    1.04336e+05    2.80429e+05   -1.71484e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.73029e+06    3.47791e+05   -1.38250e+06   -1.22443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12129e+02   -2.10986e+02    2.49235e+01    3.97651e-06

Writing checkpoint, step 23671100 at Thu Dec 14 00:14:24 2023


           Step           Time
       23675000    47350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55042e+03    1.78684e+04    1.23632e+04    1.04221e+03   -2.98955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42400e+03    1.04491e+05    2.78077e+05   -1.71208e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.73128e+06    3.49497e+05   -1.38178e+06   -1.22442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.10307e+02   -1.30309e+02    3.97455e-06

           Step           Time
       23680000    47360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57258e+03    1.83260e+04    1.25128e+04    1.06187e+03   -2.96414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41470e+03    1.04243e+05    2.78888e+05   -1.71874e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20595e+04   -1.73090e+06    3.48776e+05   -1.38212e+06   -1.22438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11945e+02   -2.41717e+01    4.07832e-06

           Step           Time
       23685000    47370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59270e+03    1.80901e+04    1.24588e+04    1.04927e+03   -2.99668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42994e+03    1.04129e+05    2.77738e+05   -1.71290e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22264e+04   -1.72840e+06    3.48205e+05   -1.38020e+06   -1.22433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.10508e+02   -9.37088e+01    4.05604e-06

           Step           Time
       23690000    47380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60370e+03    1.81033e+04    1.22752e+04    1.05544e+03   -2.80698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52044e+03    1.04359e+05    2.76696e+05   -1.71836e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20491e+04   -1.73170e+06    3.48145e+05   -1.38356e+06   -1.22429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.11851e+02   -1.15941e+02    3.80781e-06

           Step           Time
       23695000    47390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59493e+03    1.85746e+04    1.24661e+04    1.01684e+03   -2.90690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45859e+03    1.04056e+05    2.80144e+05   -1.71503e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22216e+04   -1.72949e+06    3.49452e+05   -1.38004e+06   -1.22423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.11032e+02   -1.06536e+01    3.89239e-06

           Step           Time
       23700000    47400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39093e+03    1.82678e+04    1.24326e+04    1.12467e+03   -2.93181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48001e+03    1.04057e+05    2.80523e+05   -1.71667e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21552e+04   -1.73112e+06    3.46042e+05   -1.38508e+06   -1.22417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10559e+02   -2.11435e+02   -2.88399e+01    3.87462e-06

           Step           Time
       23705000    47410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50231e+03    1.85935e+04    1.24878e+04    1.00957e+03   -2.92444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52353e+03    1.04354e+05    2.77656e+05   -1.71233e+04   -2.14478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19009e+04   -1.72680e+06    3.49346e+05   -1.37746e+06   -1.22415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.10368e+02   -8.97467e+01    3.92915e-06

           Step           Time
       23710000    47420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44218e+03    1.82456e+04    1.25147e+04    1.09460e+03   -3.02203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49878e+03    1.04428e+05    2.84310e+05   -1.71629e+04   -2.15512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21580e+04   -1.73061e+06    3.50151e+05   -1.38046e+06   -1.22414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.11341e+02    1.79656e+02    3.89996e-06

           Step           Time
       23715000    47430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60787e+03    1.83699e+04    1.23806e+04    1.11630e+03   -2.91881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45115e+03    1.04081e+05    2.79772e+05   -1.71503e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22877e+04   -1.72918e+06    3.49334e+05   -1.37984e+06   -1.22409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.11031e+02    5.03659e+01    3.90456e-06

           Step           Time
       23720000    47440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51156e+03    1.81803e+04    1.24511e+04    1.06942e+03   -2.94077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39706e+03    1.03656e+05    2.78002e+05   -1.71084e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22422e+04   -1.72974e+06    3.49689e+05   -1.38005e+06   -1.22409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.10003e+02   -1.50742e+02    3.92170e-06

           Step           Time
       23725000    47450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43820e+03    1.79916e+04    1.25724e+04    1.09154e+03   -2.87748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60458e+03    1.03700e+05    2.79385e+05   -1.71390e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19769e+04   -1.73124e+06    3.49540e+05   -1.38170e+06   -1.22408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10753e+02   -2.18682e+01    4.12417e-06

           Step           Time
       23730000    47460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58646e+03    1.81725e+04    1.24658e+04    9.89492e+02   -2.96422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51038e+03    1.03602e+05    2.79303e+05   -1.71677e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19080e+04   -1.72996e+06    3.46056e+05   -1.38390e+06   -1.22397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.11459e+02    2.51222e+00    3.94247e-06

           Step           Time
       23735000    47470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62818e+03    1.83281e+04    1.26496e+04    1.15377e+03   -3.02045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47916e+03    1.03363e+05    2.82971e+05   -1.71665e+04   -2.15433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21031e+04   -1.73184e+06    3.47531e+05   -1.38431e+06   -1.22397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11896e+02   -2.11429e+02    8.68270e+01    4.00847e-06

           Step           Time
       23740000    47480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61240e+03    1.87674e+04    1.28104e+04    1.12512e+03   -3.01117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36705e+03    1.04171e+05    2.76629e+05   -1.71596e+04   -2.14360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18421e+04   -1.72645e+06    3.48960e+05   -1.37749e+06   -1.22393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11260e+02   -8.14916e+01    3.95480e-06

           Step           Time
       23745000    47490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53580e+03    1.86622e+04    1.26293e+04    1.00985e+03   -2.95771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52519e+03    1.04070e+05    2.79716e+05   -1.71432e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20017e+04   -1.72707e+06    3.49729e+05   -1.37734e+06   -1.22395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.10856e+02    8.57771e+01    4.21722e-06

           Step           Time
       23750000    47500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54397e+03    1.80101e+04    1.23601e+04    1.09925e+03   -2.91597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60531e+03    1.04191e+05    2.75905e+05   -1.71418e+04   -2.14464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21875e+04   -1.72880e+06    3.47914e+05   -1.38088e+06   -1.22392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.10824e+02   -6.97282e+01    3.98368e-06

           Step           Time
       23755000    47510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76014e+03    1.79337e+04    1.26276e+04    1.03672e+03   -2.90944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63419e+03    1.04287e+05    2.78764e+05   -1.71963e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20127e+04   -1.72780e+06    3.48611e+05   -1.37919e+06   -1.22388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.12163e+02    8.09777e+01    4.03788e-06

           Step           Time
       23760000    47520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33602e+03    1.82681e+04    1.23505e+04    1.11360e+03   -2.91550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59101e+03    1.03970e+05    2.81106e+05   -1.71795e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21863e+04   -1.73002e+06    3.48760e+05   -1.38127e+06   -1.22386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11750e+02    1.14881e+02    3.99199e-06

           Step           Time
       23765000    47530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68702e+03    1.81620e+04    1.23615e+04    1.09632e+03   -3.01667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33313e+03    1.04118e+05    2.77229e+05   -1.71475e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22810e+04   -1.73050e+06    3.50099e+05   -1.38040e+06   -1.22387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14200e+02   -2.10964e+02   -1.74582e+02    3.94040e-06

           Step           Time
       23770000    47540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70738e+03    1.82175e+04    1.24114e+04    1.00578e+03   -2.99773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49742e+03    1.04094e+05    2.79788e+05   -1.71577e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20290e+04   -1.73130e+06    3.49176e+05   -1.38212e+06   -1.22383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.11213e+02   -1.54109e+01    4.03403e-06

           Step           Time
       23775000    47550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62812e+03    1.82432e+04    1.24484e+04    1.06060e+03   -2.98686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44734e+03    1.03991e+05    2.80998e+05   -1.71911e+04   -2.15201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20483e+04   -1.73132e+06    3.48638e+05   -1.38268e+06   -1.22380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.12036e+02   -2.84387e+01    4.20747e-06

           Step           Time
       23780000    47560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63682e+03    1.84776e+04    1.23955e+04    1.07374e+03   -2.82973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46959e+03    1.03796e+05    2.80020e+05   -1.71628e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19040e+04   -1.73033e+06    3.48462e+05   -1.38187e+06   -1.22374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11339e+02   -2.29788e+00    3.92924e-06

           Step           Time
       23785000    47570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54869e+03    1.83003e+04    1.23505e+04    1.03772e+03   -2.98444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45818e+03    1.03754e+05    2.78964e+05   -1.71711e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19087e+04   -1.73337e+06    3.49190e+05   -1.38418e+06   -1.22372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11544e+02   -1.01924e+02    3.98924e-06

           Step           Time
       23790000    47580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57962e+03    1.78109e+04    1.24220e+04    1.11962e+03   -2.89302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57492e+03    1.03992e+05    2.79694e+05   -1.71967e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21491e+04   -1.73251e+06    3.48862e+05   -1.38365e+06   -1.22368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.12173e+02    5.17825e+01    3.99119e-06

           Step           Time
       23795000    47590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57566e+03    1.79379e+04    1.23987e+04    1.00363e+03   -2.82686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59941e+03    1.04578e+05    2.77937e+05   -1.71671e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20507e+04   -1.72856e+06    3.47842e+05   -1.38072e+06   -1.22364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.11445e+02   -1.87153e+01    4.00634e-06

           Step           Time
       23800000    47600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45826e+03    1.81499e+04    1.22909e+04    1.10213e+03   -2.86214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38382e+03    1.03695e+05    2.81446e+05   -1.71826e+04   -2.15369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19600e+04   -1.73325e+06    3.47719e+05   -1.38553e+06   -1.22364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.11826e+02    1.82948e+01    3.89967e-06

           Step           Time
       23805000    47610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80876e+03    1.82087e+04    1.24610e+04    1.00655e+03   -2.94752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66419e+03    1.04216e+05    2.79326e+05   -1.71425e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22213e+04   -1.72906e+06    3.49695e+05   -1.37937e+06   -1.22357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.10841e+02    3.80344e+01    4.08052e-06

           Step           Time
       23810000    47620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40295e+03    1.85079e+04    1.23859e+04    1.03446e+03   -2.81432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44328e+03    1.04292e+05    2.78569e+05   -1.72004e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19936e+04   -1.73092e+06    3.46328e+05   -1.38459e+06   -1.22357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10816e+02   -2.12265e+02   -3.63090e+01    3.95530e-06

           Step           Time
       23815000    47630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39919e+03    1.81860e+04    1.23527e+04    1.09843e+03   -2.85536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49683e+03    1.04717e+05    2.80363e+05   -1.71767e+04   -2.15224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19086e+04   -1.73175e+06    3.48150e+05   -1.38360e+06   -1.22356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.11682e+02    7.83527e+01    3.92966e-06

           Step           Time
       23820000    47640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74690e+03    1.84552e+04    1.24623e+04    1.13588e+03   -2.96089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38035e+03    1.04846e+05    2.77536e+05   -1.71790e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22212e+04   -1.73108e+06    3.48173e+05   -1.38290e+06   -1.22351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.11738e+02   -1.33679e+02    3.95392e-06

           Step           Time
       23825000    47650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59319e+03    1.84033e+04    1.26282e+04    1.08550e+03   -2.88437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51650e+03    1.04365e+05    2.75299e+05   -1.71237e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20906e+04   -1.72913e+06    3.49066e+05   -1.38006e+06   -1.22346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.10378e+02   -1.39677e+02    3.82519e-06

           Step           Time
       23830000    47660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57314e+03    1.82475e+04    1.23352e+04    1.13648e+03   -2.87512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52654e+03    1.04446e+05    2.75078e+05   -1.71620e+04   -2.14365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21496e+04   -1.72820e+06    3.48400e+05   -1.37980e+06   -1.22351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11319e+02   -9.40390e+01    4.02939e-06

           Step           Time
       23835000    47670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69280e+03    1.83157e+04    1.23992e+04    1.16524e+03   -2.80716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47903e+03    1.04041e+05    2.78943e+05   -1.71711e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20743e+04   -1.72899e+06    3.47674e+05   -1.38132e+06   -1.22343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.11543e+02   -6.89877e+01    4.02057e-06

           Step           Time
       23840000    47680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58964e+03    1.83365e+04    1.22507e+04    1.11203e+03   -2.83704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52570e+03    1.04624e+05    2.78707e+05   -1.71577e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20511e+04   -1.73024e+06    3.49311e+05   -1.38093e+06   -1.22343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.11213e+02   -2.57349e+01    4.10150e-06

           Step           Time
       23845000    47690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68080e+03    1.83488e+04    1.25784e+04    1.09420e+03   -2.89420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52300e+03    1.04726e+05    2.80248e+05   -1.71669e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21091e+04   -1.73072e+06    3.48365e+05   -1.38235e+06   -1.22340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.11441e+02    1.19704e+01    4.02155e-06

           Step           Time
       23850000    47700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43094e+03    1.83695e+04    1.25654e+04    1.09620e+03   -2.88455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54894e+03    1.04532e+05    2.80712e+05   -1.71085e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21923e+04   -1.72991e+06    3.48807e+05   -1.38111e+06   -1.22339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.10006e+02    1.27255e+01    3.92240e-06

           Step           Time
       23855000    47710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55430e+03    1.78557e+04    1.25071e+04    1.10645e+03   -2.89373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53277e+03    1.04611e+05    2.78466e+05   -1.71879e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19525e+04   -1.73137e+06    3.48803e+05   -1.38257e+06   -1.22336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11957e+02   -9.33615e+00    4.05038e-06

           Step           Time
       23860000    47720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48592e+03    1.84776e+04    1.24451e+04    9.86818e+02   -2.93022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42635e+03    1.04084e+05    2.78276e+05   -1.71585e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18255e+04   -1.72995e+06    3.48566e+05   -1.38138e+06   -1.22334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11233e+02    7.31913e-01    4.08492e-06

           Step           Time
       23865000    47730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49801e+03    1.76950e+04    1.23262e+04    1.06391e+03   -2.92501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53515e+03    1.05182e+05    2.78454e+05   -1.71539e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19735e+04   -1.73164e+06    3.47653e+05   -1.38399e+06   -1.22329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12005e+02   -2.11120e+02   -3.09004e+01    4.04210e-06

           Step           Time
       23870000    47740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42770e+03    1.81562e+04    1.24027e+04    1.13418e+03   -2.86728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54495e+03    1.04368e+05    2.81650e+05   -1.71472e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21296e+04   -1.72993e+06    3.46188e+05   -1.38374e+06   -1.22328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.10955e+02    7.81327e+01    3.97270e-06

           Step           Time
       23875000    47750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34608e+03    1.81883e+04    1.25293e+04    1.04140e+03   -2.88634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54232e+03    1.04608e+05    2.78805e+05   -1.72134e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21651e+04   -1.73083e+06    3.49928e+05   -1.38090e+06   -1.22325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14047e+02   -2.12586e+02    4.68731e+01    4.13517e-06

           Step           Time
       23880000    47760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96540e+03    1.84764e+04    1.24868e+04    1.12881e+03   -2.93443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37755e+03    1.04015e+05    2.77560e+05   -1.71430e+04   -2.14457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.72661e+06    3.50962e+05   -1.37565e+06   -1.22323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14975e+02   -2.10852e+02   -5.65521e+01    4.03778e-06

           Step           Time
       23885000    47770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44416e+03    1.82868e+04    1.23711e+04    1.05535e+03   -2.83536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44400e+03    1.03967e+05    2.78848e+05   -1.71623e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.73193e+06    3.46780e+05   -1.38515e+06   -1.22317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11221e+02   -2.11327e+02   -9.77976e+01    3.99528e-06

           Step           Time
       23890000    47780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64073e+03    1.82575e+04    1.24551e+04    1.05602e+03   -2.87339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50501e+03    1.04401e+05    2.78090e+05   -1.71066e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22572e+04   -1.72893e+06    3.48432e+05   -1.38050e+06   -1.22318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.09960e+02   -1.08753e+02    4.04278e-06

           Step           Time
       23895000    47790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25949e+03    1.84138e+04    1.26130e+04    1.09090e+03   -2.87896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61670e+03    1.04342e+05    2.76923e+05   -1.71932e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21329e+04   -1.73139e+06    3.49103e+05   -1.38229e+06   -1.22316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.12088e+02   -3.32217e+01    3.95321e-06

           Step           Time
       23900000    47800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40471e+03    1.84620e+04    1.24654e+04    1.11059e+03   -2.91971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45302e+03    1.04459e+05    2.79658e+05   -1.72168e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19054e+04   -1.73133e+06    3.46976e+05   -1.38435e+06   -1.22310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11398e+02   -2.12668e+02    5.14364e+01    3.92746e-06

           Step           Time
       23905000    47810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65241e+03    1.86844e+04    1.23257e+04    1.18646e+03   -2.89867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42409e+03    1.04039e+05    2.80545e+05   -1.71279e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22291e+04   -1.72949e+06    3.48901e+05   -1.38059e+06   -1.22307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10483e+02    7.70699e+01    3.95408e-06

           Step           Time
       23910000    47820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62654e+03    1.85207e+04    1.23985e+04    1.03474e+03   -2.91087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43596e+03    1.04284e+05    2.81283e+05   -1.71818e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21377e+04   -1.73010e+06    3.48971e+05   -1.38113e+06   -1.22301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11807e+02    1.45506e+02    4.16507e-06

           Step           Time
       23915000    47830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47059e+03    1.83806e+04    1.25602e+04    1.05860e+03   -3.05458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55634e+03    1.04959e+05    2.78028e+05   -1.71670e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20191e+04   -1.72938e+06    3.49913e+05   -1.37947e+06   -1.22298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.11442e+02   -3.21584e+01    4.17228e-06

           Step           Time
       23920000    47840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47027e+03    1.81308e+04    1.23662e+04    1.09957e+03   -2.90997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53812e+03    1.04400e+05    2.80087e+05   -1.71782e+04   -2.15348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19852e+04   -1.73350e+06    3.48827e+05   -1.38467e+06   -1.22293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.11718e+02    6.96403e+01    4.07493e-06

           Step           Time
       23925000    47850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57450e+03    1.82589e+04    1.24448e+04    1.08458e+03   -2.91327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54946e+03    1.04314e+05    2.78615e+05   -1.71296e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22106e+04   -1.72799e+06    3.50421e+05   -1.37757e+06   -1.22291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14489e+02   -2.10524e+02   -9.83303e+01    4.31813e-06

           Step           Time
       23930000    47860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65864e+03    1.79450e+04    1.25293e+04    1.09926e+03   -2.76479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41784e+03    1.05073e+05    2.76818e+05   -1.71392e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21005e+04   -1.72978e+06    3.48092e+05   -1.38168e+06   -1.22285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.10760e+02   -1.15316e+02    3.93410e-06

           Step           Time
       23935000    47870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35416e+03    1.80516e+04    1.23623e+04    1.15047e+03   -2.80785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41409e+03    1.04837e+05    2.79095e+05   -1.71627e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20893e+04   -1.72804e+06    3.47886e+05   -1.38015e+06   -1.22280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11336e+02   -2.34677e+01    4.05598e-06

           Step           Time
       23940000    47880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78517e+03    1.82674e+04    1.25404e+04    1.16655e+03   -2.95494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53271e+03    1.03981e+05    2.77792e+05   -1.71605e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20797e+04   -1.72833e+06    3.48491e+05   -1.37984e+06   -1.22277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11282e+02   -3.72424e+01    4.05009e-06

           Step           Time
       23945000    47890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35652e+03    1.80024e+04    1.23643e+04    1.12431e+03   -2.93921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50003e+03    1.04611e+05    2.79769e+05   -1.71448e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21663e+04   -1.72991e+06    3.46296e+05   -1.38361e+06   -1.22275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10787e+02   -2.10897e+02    2.52414e+01    4.03543e-06

           Step           Time
       23950000    47900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68703e+03    1.82575e+04    1.24002e+04    1.08958e+03   -2.89916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63439e+03    1.04281e+05    2.79384e+05   -1.71780e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19376e+04   -1.73093e+06    3.47854e+05   -1.38308e+06   -1.22269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.11714e+02    9.16257e+00    4.00600e-06

           Step           Time
       23955000    47910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72391e+03    1.83928e+04    1.23428e+04    1.04662e+03   -2.86367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48917e+03    1.04980e+05    2.81250e+05   -1.71491e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22110e+04   -1.72859e+06    3.51165e+05   -1.37742e+06   -1.22267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15157e+02   -2.11004e+02    6.31531e+01    4.03422e-06

           Step           Time
       23960000    47920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42478e+03    1.82409e+04    1.21726e+04    1.08814e+03   -2.88399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53649e+03    1.04467e+05    2.77904e+05   -1.71685e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19868e+04   -1.73181e+06    3.50346e+05   -1.38146e+06   -1.22267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14422e+02   -2.11480e+02   -2.02632e+01    4.12649e-06

           Step           Time
       23965000    47930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33364e+03    1.82292e+04    1.23398e+04    1.05278e+03   -2.92873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56581e+03    1.04542e+05    2.75751e+05   -1.71056e+04   -2.14520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.72932e+06    3.49406e+05   -1.37991e+06   -1.22267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.09935e+02   -1.64266e+02    4.19106e-06

           Step           Time
       23970000    47940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75089e+03    1.84314e+04    1.23395e+04    1.08675e+03   -2.94083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49301e+03    1.03909e+05    2.77800e+05   -1.71314e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20787e+04   -1.72987e+06    3.49730e+05   -1.38014e+06   -1.22261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.10569e+02   -1.14405e+02    4.12044e-06

           Step           Time
       23975000    47950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57266e+03    1.88761e+04    1.22398e+04    1.08918e+03   -2.97350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45757e+03    1.03841e+05    2.79597e+05   -1.71276e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23098e+04   -1.72744e+06    3.48850e+05   -1.37859e+06   -1.22256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.10473e+02   -8.72720e+00    3.96375e-06

           Step           Time
       23980000    47960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50849e+03    1.78860e+04    1.24513e+04    1.11592e+03   -2.94125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56612e+03    1.04215e+05    2.79057e+05   -1.71730e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22412e+04   -1.73005e+06    3.49212e+05   -1.38084e+06   -1.22262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11590e+02    2.51312e-01    4.17518e-06

           Step           Time
       23985000    47970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37124e+03    1.82825e+04    1.25844e+04    1.06455e+03   -2.96785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55284e+03    1.03649e+05    2.77409e+05   -1.71167e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20290e+04   -1.72852e+06    3.48842e+05   -1.37967e+06   -1.22257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10206e+02   -7.70652e+01    4.29551e-06

           Step           Time
       23990000    47980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81932e+03    1.82808e+04    1.25636e+04    1.06493e+03   -3.05881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43637e+03    1.03597e+05    2.77249e+05   -1.71574e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20413e+04   -1.73075e+06    3.48986e+05   -1.38176e+06   -1.22252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.11207e+02   -7.23013e+01    4.00082e-06

           Step           Time
       23995000    47990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45795e+03    1.83013e+04    1.24097e+04    1.05311e+03   -2.97798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54469e+03    1.03764e+05    2.77946e+05   -1.71352e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18930e+04   -1.73226e+06    3.47401e+05   -1.38486e+06   -1.22249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11779e+02   -2.10661e+02   -4.22280e+01    4.00997e-06

           Step           Time
       24000000    48000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43972e+03    1.83820e+04    1.23621e+04    1.16484e+03   -2.96606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40633e+03    1.03649e+05    2.80255e+05   -1.71479e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.73065e+06    3.47835e+05   -1.38281e+06   -1.22244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12168e+02   -2.10972e+02   -7.58335e+00    4.01741e-06

           Step           Time
       24005000    48010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42321e+03    1.85060e+04    1.23664e+04    1.09080e+03   -2.90370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52970e+03    1.03867e+05    2.79876e+05   -1.71504e+04   -2.15201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20517e+04   -1.73235e+06    3.48060e+05   -1.38429e+06   -1.22243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11034e+02   -1.93733e+01    4.08084e-06

           Step           Time
       24010000    48020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76593e+03    1.80460e+04    1.23988e+04    1.14752e+03   -2.94109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54578e+03    1.03854e+05    2.80262e+05   -1.71541e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19703e+04   -1.73197e+06    3.49182e+05   -1.38279e+06   -1.22237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.11125e+02   -1.17682e+01    4.08770e-06

           Step           Time
       24015000    48030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48038e+03    1.80907e+04    1.24361e+04    1.10786e+03   -2.92758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43769e+03    1.04271e+05    2.78195e+05   -1.71677e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20584e+04   -1.73070e+06    3.47925e+05   -1.38278e+06   -1.22236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.11460e+02   -6.39825e+01    3.92802e-06

           Step           Time
       24020000    48040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68241e+03    1.78920e+04    1.23826e+04    1.11944e+03   -2.88138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48790e+03    1.04470e+05    2.79331e+05   -1.71828e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19665e+04   -1.73099e+06    3.46960e+05   -1.38404e+06   -1.22227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11383e+02   -2.11832e+02    2.58498e+00    4.04520e-06

           Step           Time
       24025000    48050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46012e+03    1.84077e+04    1.23957e+04    1.10247e+03   -2.93410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49866e+03    1.03792e+05    2.81064e+05   -1.71493e+04   -2.15257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20943e+04   -1.73184e+06    3.50360e+05   -1.38148e+06   -1.22228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14434e+02   -2.11008e+02    3.98337e+01    4.01849e-06

           Step           Time
       24030000    48060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40506e+03    1.80555e+04    1.25277e+04    1.22081e+03   -3.06870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67843e+03    1.04332e+05    2.78188e+05   -1.71296e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23535e+04   -1.72773e+06    3.48290e+05   -1.37944e+06   -1.22223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.10523e+02   -1.73250e+00    4.01936e-06

           Step           Time
       24035000    48070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48789e+03    1.82874e+04    1.23314e+04    1.09699e+03   -2.90958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47674e+03    1.04097e+05    2.79313e+05   -1.71711e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22603e+04   -1.72873e+06    3.46879e+05   -1.38185e+06   -1.22220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11311e+02   -2.11545e+02    2.77150e+01    3.91456e-06

           Step           Time
       24040000    48080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52662e+03    1.80579e+04    1.23732e+04    1.15378e+03   -2.97010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55930e+03    1.03998e+05    2.80829e+05   -1.71881e+04   -2.15284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20688e+04   -1.73243e+06    3.48315e+05   -1.38412e+06   -1.22217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11963e+02    7.35619e+01    4.28956e-06

           Step           Time
       24045000    48090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70819e+03    1.82672e+04    1.22651e+04    1.11957e+03   -2.94194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48068e+03    1.03765e+05    2.76916e+05   -1.71652e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20785e+04   -1.72958e+06    3.49886e+05   -1.37970e+06   -1.22218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11398e+02   -9.54765e+01    3.98540e-06

           Step           Time
       24050000    48100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61666e+03    1.81933e+04    1.23717e+04    1.14912e+03   -2.88741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48090e+03    1.04081e+05    2.80724e+05   -1.72044e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19659e+04   -1.72867e+06    3.47248e+05   -1.38142e+06   -1.22212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11642e+02   -2.12364e+02    1.03899e+02    3.89153e-06

           Step           Time
       24055000    48110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61939e+03    1.82450e+04    1.25407e+04    1.15555e+03   -3.04091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56288e+03    1.03917e+05    2.77498e+05   -1.71678e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22345e+04   -1.73105e+06    3.48973e+05   -1.38207e+06   -1.22211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11462e+02   -7.62682e+01    3.92746e-06

           Step           Time
       24060000    48120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69364e+03    1.85349e+04    1.24948e+04    1.06001e+03   -2.83100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45577e+03    1.04561e+05    2.78064e+05   -1.71460e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19728e+04   -1.72977e+06    3.51341e+05   -1.37843e+06   -1.22204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15315e+02   -2.10926e+02   -1.00654e+02    4.19354e-06

           Step           Time
       24065000    48130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74855e+03    1.83378e+04    1.23770e+04    1.13907e+03   -2.91873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38746e+03    1.04004e+05    2.76686e+05   -1.71708e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21523e+04   -1.73065e+06    3.49829e+05   -1.38082e+06   -1.22203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13958e+02   -2.11537e+02   -1.28044e+02    4.02575e-06

           Step           Time
       24070000    48140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33204e+03    1.85032e+04    1.25777e+04    1.19139e+03   -2.91186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52497e+03    1.04427e+05    2.77834e+05   -1.71835e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.72879e+06    3.49289e+05   -1.37950e+06   -1.22197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.11850e+02    2.63933e+01    4.02092e-06

           Step           Time
       24075000    48150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42406e+03    1.85962e+04    1.24483e+04    1.14059e+03   -2.78269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72895e+03    1.04743e+05    2.78780e+05   -1.71956e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20253e+04   -1.72984e+06    3.48215e+05   -1.38163e+06   -1.22188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.12146e+02    9.10707e+01    4.00317e-06

           Step           Time
       24080000    48160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49583e+03    1.82055e+04    1.23987e+04    1.14069e+03   -2.87936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69047e+03    1.04726e+05    2.76836e+05   -1.71539e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20747e+04   -1.72863e+06    3.49894e+05   -1.37874e+06   -1.22193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14016e+02   -2.11121e+02   -2.81688e+01    4.16750e-06

           Step           Time
       24085000    48170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68454e+03    1.79726e+04    1.24869e+04    1.08511e+03   -2.98863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50305e+03    1.04060e+05    2.78820e+05   -1.71264e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21198e+04   -1.73207e+06    3.48074e+05   -1.38399e+06   -1.22187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.10445e+02   -7.73937e+01    4.07961e-06

           Step           Time
       24090000    48180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36666e+03    1.81913e+04    1.22822e+04    1.15741e+03   -2.93661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47557e+03    1.04644e+05    2.78402e+05   -1.71657e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21372e+04   -1.73037e+06    3.48780e+05   -1.38159e+06   -1.22188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11411e+02   -1.22293e+02    4.01382e-06

           Step           Time
       24095000    48190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54157e+03    1.82063e+04    1.25421e+04    1.06704e+03   -2.87402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51678e+03    1.04109e+05    2.79315e+05   -1.71723e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19461e+04   -1.73079e+06    3.47101e+05   -1.38369e+06   -1.22180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.11573e+02    2.03915e+01    4.03872e-06

           Step           Time
       24100000    48200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71783e+03    1.80714e+04    1.24616e+04    1.09929e+03   -2.88580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55406e+03    1.04284e+05    2.79595e+05   -1.71985e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18667e+04   -1.73003e+06    3.47974e+05   -1.38206e+06   -1.22176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.12219e+02    4.25697e+01    3.98882e-06

           Step           Time
       24105000    48210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69560e+03    1.84778e+04    1.23845e+04    1.08114e+03   -2.98582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41422e+03    1.03786e+05    2.80740e+05   -1.71559e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21714e+04   -1.72992e+06    3.49331e+05   -1.38059e+06   -1.22174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11169e+02    4.90953e+00    4.05937e-06

           Step           Time
       24110000    48220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65160e+03    1.83072e+04    1.24014e+04    1.04457e+03   -3.05307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52799e+03    1.04394e+05    2.78176e+05   -1.70983e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22317e+04   -1.72831e+06    3.49296e+05   -1.37902e+06   -1.22175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.09756e+02   -7.86984e+01    4.14575e-06

           Step           Time
       24115000    48230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36749e+03    1.79259e+04    1.24885e+04    1.04773e+03   -2.91192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66804e+03    1.04270e+05    2.76383e+05   -1.71713e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20874e+04   -1.73129e+06    3.47683e+05   -1.38361e+06   -1.22170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.11547e+02   -2.68485e+01    3.97353e-06

           Step           Time
       24120000    48240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35606e+03    1.82089e+04    1.24633e+04    1.02203e+03   -2.91493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56921e+03    1.04409e+05    2.78599e+05   -1.71529e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22244e+04   -1.73115e+06    3.48265e+05   -1.38289e+06   -1.22165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11096e+02    4.53416e+00    4.06451e-06

           Step           Time
       24125000    48250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43446e+03    1.81235e+04    1.23842e+04    1.12742e+03   -2.91074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59442e+03    1.04897e+05    2.78685e+05   -1.71348e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20582e+04   -1.72988e+06    3.49926e+05   -1.37996e+06   -1.22160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14045e+02   -2.10651e+02   -2.27576e+01    4.02863e-06

           Step           Time
       24130000    48260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51529e+03    1.83864e+04    1.24633e+04    1.14269e+03   -2.92904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55301e+03    1.03980e+05    2.78853e+05   -1.71439e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19281e+04   -1.73019e+06    3.48558e+05   -1.38163e+06   -1.22153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10873e+02    8.95534e+00    4.14350e-06

           Step           Time
       24135000    48270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26359e+03    1.79100e+04    1.22317e+04    1.15189e+03   -2.75665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54509e+03    1.04829e+05    2.78321e+05   -1.71415e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20837e+04   -1.73215e+06    3.46759e+05   -1.38539e+06   -1.22153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.10816e+02   -3.94663e+01    3.99386e-06

           Step           Time
       24140000    48280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69056e+03    1.81360e+04    1.23866e+04    1.09296e+03   -2.94821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44048e+03    1.04511e+05    2.77543e+05   -1.71547e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.72867e+06    3.47168e+05   -1.38150e+06   -1.22154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11570e+02   -2.11140e+02   -1.51984e+02    4.10078e-06

           Step           Time
       24145000    48290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49527e+03    1.78807e+04    1.23974e+04    1.11830e+03   -2.85439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51660e+03    1.04798e+05    2.80886e+05   -1.71346e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20316e+04   -1.72973e+06    3.49138e+05   -1.38060e+06   -1.22152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.10647e+02    1.00463e+02    4.09429e-06

           Step           Time
       24150000    48300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37864e+03    1.78122e+04    1.24927e+04    1.10724e+03   -2.87912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49333e+03    1.04417e+05    2.81016e+05   -1.72154e+04   -2.15506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20394e+04   -1.73440e+06    3.49585e+05   -1.38481e+06   -1.22150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.12634e+02    1.15370e+02    4.19588e-06

           Step           Time
       24155000    48310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61665e+03    1.82764e+04    1.25057e+04    1.14934e+03   -3.00439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53988e+03    1.04639e+05    2.78590e+05   -1.72019e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19875e+04   -1.73263e+06    3.49357e+05   -1.38327e+06   -1.22141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.12303e+02    6.07624e+01    4.12003e-06

           Step           Time
       24160000    48320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59200e+03    1.83372e+04    1.23792e+04    1.01194e+03   -2.82256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50777e+03    1.04349e+05    2.81133e+05   -1.71939e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20184e+04   -1.73074e+06    3.47368e+05   -1.38337e+06   -1.22138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11749e+02   -2.12105e+02    6.77530e+01    4.12528e-06

           Step           Time
       24165000    48330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40240e+03    1.84388e+04    1.26206e+04    1.09769e+03   -2.88868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58397e+03    1.04037e+05    2.78688e+05   -1.71217e+04   -2.14592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21942e+04   -1.72687e+06    3.49053e+05   -1.37781e+06   -1.22140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.10329e+02    2.78982e+01    4.11991e-06

           Step           Time
       24170000    48340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43007e+03    1.87601e+04    1.25609e+04    1.05182e+03   -2.94971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50211e+03    1.04216e+05    2.80149e+05   -1.71940e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20854e+04   -1.73020e+06    3.49749e+05   -1.38045e+06   -1.22136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.12107e+02    1.19814e+02    4.00562e-06

           Step           Time
       24175000    48350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42928e+03    1.84214e+04    1.24794e+04    1.04678e+03   -3.05748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43704e+03    1.04251e+05    2.79090e+05   -1.71873e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19966e+04   -1.73192e+06    3.48214e+05   -1.38371e+06   -1.22135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.11942e+02   -3.29270e+01    3.99690e-06

           Step           Time
       24180000    48360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49606e+03    1.85235e+04    1.25303e+04    1.07489e+03   -3.03348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48478e+03    1.04141e+05    2.81607e+05   -1.72275e+04   -2.15429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.73247e+06    3.50470e+05   -1.38200e+06   -1.22129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14533e+02   -2.12934e+02    2.13833e+02    4.01621e-06

           Step           Time
       24185000    48370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54841e+03    1.84665e+04    1.24742e+04    1.12352e+03   -2.93273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53714e+03    1.03782e+05    2.79034e+05   -1.71944e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22550e+04   -1.73076e+06    3.49801e+05   -1.38096e+06   -1.22123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.12116e+02    1.79714e+01    4.14342e-06

           Step           Time
       24190000    48380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62459e+03    1.83748e+04    1.22455e+04    1.01949e+03   -2.87775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55097e+03    1.04065e+05    2.82455e+05   -1.72329e+04   -2.15339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21498e+04   -1.73102e+06    3.48804e+05   -1.38221e+06   -1.22120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.13068e+02    1.78104e+02    4.08172e-06

           Step           Time
       24195000    48390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55219e+03    1.80929e+04    1.23780e+04    1.11878e+03   -2.97132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59499e+03    1.04324e+05    2.78856e+05   -1.71482e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21140e+04   -1.73043e+06    3.46947e+05   -1.38348e+06   -1.22118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11371e+02   -2.10981e+02   -1.12928e+01    4.04606e-06

           Step           Time
       24200000    48400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61441e+03    1.83139e+04    1.24198e+04    1.11258e+03   -2.90111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48292e+03    1.04543e+05    2.77962e+05   -1.72057e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19651e+04   -1.73089e+06    3.48894e+05   -1.38199e+06   -1.22115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.12395e+02   -3.77501e+01    4.12520e-06

           Step           Time
       24205000    48410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63983e+03    1.81461e+04    1.24112e+04    1.07329e+03   -2.93655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57870e+03    1.03838e+05    2.77327e+05   -1.71450e+04   -2.14427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20418e+04   -1.72730e+06    3.48660e+05   -1.37864e+06   -1.22116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.10901e+02   -2.70959e+01    4.11384e-06

           Step           Time
       24210000    48420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69662e+03    1.82191e+04    1.24217e+04    1.03738e+03   -2.86096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52819e+03    1.04224e+05    2.77843e+05   -1.71492e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.72837e+06    3.50689e+05   -1.37768e+06   -1.22113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14730e+02   -2.11006e+02   -1.28278e+02    4.05695e-06

           Step           Time
       24215000    48430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66579e+03    1.82506e+04    1.24005e+04    1.11815e+03   -2.98106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45976e+03    1.03897e+05    2.77641e+05   -1.71849e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21077e+04   -1.72960e+06    3.49514e+05   -1.38008e+06   -1.22109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.11883e+02   -7.83895e+01    4.01682e-06

           Step           Time
       24220000    48440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62681e+03    1.79785e+04    1.23617e+04    1.10544e+03   -2.91715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48219e+03    1.04793e+05    2.80465e+05   -1.71767e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.73025e+06    3.47480e+05   -1.38277e+06   -1.22101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.11682e+02    3.68692e+01    4.04076e-06

           Step           Time
       24225000    48450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36068e+03    1.85591e+04    1.23459e+04    1.10762e+03   -2.94960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35147e+03    1.03904e+05    2.79563e+05   -1.71504e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22054e+04   -1.72807e+06    3.48942e+05   -1.37913e+06   -1.22102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11034e+02    5.86021e+01    4.23453e-06

           Step           Time
       24230000    48460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49066e+03    1.85546e+04    1.22093e+04    1.03052e+03   -2.94229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45653e+03    1.03505e+05    2.83010e+05   -1.71994e+04   -2.15423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19537e+04   -1.73216e+06    3.48334e+05   -1.38383e+06   -1.22097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.12240e+02    1.41613e+02    4.01483e-06

           Step           Time
       24235000    48470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69747e+03    1.85548e+04    1.24316e+04    1.17904e+03   -2.91604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41788e+03    1.03836e+05    2.81528e+05   -1.71312e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22568e+04   -1.72862e+06    3.48099e+05   -1.38052e+06   -1.22090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.10562e+02    3.91768e+00    4.16175e-06

           Step           Time
       24240000    48480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50388e+03    1.81872e+04    1.25395e+04    1.11332e+03   -2.92556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59014e+03    1.04010e+05    2.80636e+05   -1.71788e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21855e+04   -1.72848e+06    3.46823e+05   -1.38165e+06   -1.22089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.11733e+02    1.11944e+02    4.05982e-06

           Step           Time
       24245000    48490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41905e+03    1.85051e+04    1.24630e+04    1.05378e+03   -2.91989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53970e+03    1.03974e+05    2.80832e+05   -1.71861e+04   -2.15234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20021e+04   -1.73166e+06    3.49833e+05   -1.38183e+06   -1.22093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13962e+02   -2.11913e+02    7.76779e+01    4.15802e-06

           Step           Time
       24250000    48500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39291e+03    1.82418e+04    1.25827e+04    1.08887e+03   -2.99052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70610e+03    1.04311e+05    2.77716e+05   -1.70822e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22453e+04   -1.72807e+06    3.49265e+05   -1.37881e+06   -1.22087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.09361e+02   -8.33905e+01    4.17996e-06

           Step           Time
       24255000    48510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61780e+03    1.84923e+04    1.24362e+04    1.12067e+03   -2.85150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54656e+03    1.04374e+05    2.81270e+05   -1.71571e+04   -2.15230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22028e+04   -1.73025e+06    3.48738e+05   -1.38151e+06   -1.22082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11198e+02    3.47929e+01    3.90816e-06

           Step           Time
       24260000    48520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64848e+03    1.85439e+04    1.24825e+04    1.11618e+03   -2.96708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62828e+03    1.04031e+05    2.78325e+05   -1.71341e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20979e+04   -1.72858e+06    3.50074e+05   -1.37850e+06   -1.22082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.10635e+02    5.22306e+00    4.13649e-06

           Step           Time
       24265000    48530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61367e+03    1.84426e+04    1.23820e+04    1.01641e+03   -2.92296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70099e+03    1.04303e+05    2.79968e+05   -1.71691e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21428e+04   -1.72985e+06    3.48924e+05   -1.38093e+06   -1.22079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11493e+02    8.89297e+01    3.90605e-06

           Step           Time
       24270000    48540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58770e+03    1.84783e+04    1.26226e+04    1.13739e+03   -2.94828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37963e+03    1.03873e+05    2.78743e+05   -1.71828e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21187e+04   -1.72903e+06    3.50626e+05   -1.37840e+06   -1.22078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14674e+02   -2.11832e+02   -6.89475e+00    4.00389e-06

           Step           Time
       24275000    48550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68615e+03    1.81175e+04    1.25269e+04    1.18230e+03   -2.94637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50404e+03    1.04041e+05    2.79164e+05   -1.71457e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21626e+04   -1.73015e+06    3.49260e+05   -1.38089e+06   -1.22072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.10920e+02   -4.96938e+01    4.07194e-06

           Step           Time
       24280000    48560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50002e+03    1.82986e+04    1.25221e+04    1.07372e+03   -2.90600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63823e+03    1.04418e+05    2.79935e+05   -1.71824e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21361e+04   -1.72909e+06    3.50989e+05   -1.37811e+06   -1.22066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14999e+02   -2.11821e+02    9.44641e+01    3.99644e-06

           Step           Time
       24285000    48570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27505e+03    1.81941e+04    1.24435e+04    1.11799e+03   -2.93105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60890e+03    1.04391e+05    2.80041e+05   -1.71896e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20742e+04   -1.73303e+06    3.49982e+05   -1.38305e+06   -1.22067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14095e+02   -2.11999e+02    4.52797e+01    4.03866e-06

           Step           Time
       24290000    48580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51243e+03    1.82379e+04    1.24456e+04    1.12732e+03   -2.94553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51716e+03    1.03754e+05    2.77313e+05   -1.71586e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22005e+04   -1.73019e+06    3.48465e+05   -1.38172e+06   -1.22068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11237e+02   -8.72796e+01    3.97087e-06

           Step           Time
       24295000    48590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72939e+03    1.84194e+04    1.25623e+04    1.04944e+03   -3.01218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58406e+03    1.04366e+05    2.78094e+05   -1.71125e+04   -2.14512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20975e+04   -1.72635e+06    3.48449e+05   -1.37790e+06   -1.22060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.10105e+02   -4.82143e+01    4.10522e-06

           Step           Time
       24300000    48600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46641e+03    1.78953e+04    1.24554e+04    1.08218e+03   -2.94010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60828e+03    1.03957e+05    2.79518e+05   -1.71071e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20689e+04   -1.72843e+06    3.46781e+05   -1.38165e+06   -1.22059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11222e+02   -2.09971e+02    1.42178e+01    4.28285e-06

           Step           Time
       24305000    48610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58972e+03    1.86338e+04    1.25828e+04    1.04050e+03   -2.97886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40534e+03    1.03823e+05    2.81719e+05   -1.71811e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21972e+04   -1.72953e+06    3.48801e+05   -1.38072e+06   -1.22051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11791e+02    1.50786e+02    4.45381e-06

           Step           Time
       24310000    48620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51631e+03    1.84451e+04    1.25400e+04    1.00291e+03   -2.95305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48721e+03    1.04259e+05    2.82048e+05   -1.71840e+04   -2.15327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21530e+04   -1.73096e+06    3.47882e+05   -1.38308e+06   -1.22045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.11860e+02    1.03393e+02    4.11792e-06

           Step           Time
       24315000    48630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62183e+03    1.80894e+04    1.25648e+04    1.06523e+03   -2.93087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47161e+03    1.04039e+05    2.81030e+05   -1.71614e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20510e+04   -1.73079e+06    3.46347e+05   -1.38444e+06   -1.22044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.11304e+02    4.22630e+01    4.20354e-06

           Step           Time
       24320000    48640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50936e+03    1.82651e+04    1.24910e+04    1.08543e+03   -2.97147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52834e+03    1.03678e+05    2.77826e+05   -1.71307e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17964e+04   -1.72896e+06    3.48393e+05   -1.38057e+06   -1.22046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10549e+02   -1.20883e+02    4.13792e-06

           Step           Time
       24325000    48650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48909e+03    1.79687e+04    1.23675e+04    1.12658e+03   -2.98415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44936e+03    1.04445e+05    2.77069e+05   -1.71273e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20587e+04   -1.73113e+06    3.48018e+05   -1.38311e+06   -1.22041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.10468e+02   -1.65322e+02    4.08969e-06

           Step           Time
       24330000    48660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49331e+03    1.82210e+04    1.25654e+04    1.13895e+03   -2.95303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67906e+03    1.04422e+05    2.80091e+05   -1.71766e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21310e+04   -1.72851e+06    3.48737e+05   -1.37977e+06   -1.22038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11679e+02    1.33854e+02    3.97180e-06

Writing checkpoint, step 24334000 at Thu Dec 14 00:29:24 2023


           Step           Time
       24335000    48670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79301e+03    1.79507e+04    1.23434e+04    1.06733e+03   -2.97339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49726e+03    1.04252e+05    2.78866e+05   -1.71369e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22144e+04   -1.73096e+06    3.46912e+05   -1.38404e+06   -1.22035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11340e+02   -2.10703e+02   -1.04480e+02    4.13022e-06

           Step           Time
       24340000    48680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53618e+03    1.84718e+04    1.24997e+04    1.09396e+03   -2.90159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39729e+03    1.04233e+05    2.80736e+05   -1.71223e+04   -2.15325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21103e+04   -1.73220e+06    3.50012e+05   -1.38219e+06   -1.22034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14122e+02   -2.10344e+02    1.07875e+01    4.08784e-06

           Step           Time
       24345000    48690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77022e+03    1.81512e+04    1.23524e+04    1.05957e+03   -2.93167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46652e+03    1.04156e+05    2.80165e+05   -1.72110e+04   -2.15302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20561e+04   -1.73298e+06    3.50021e+05   -1.38296e+06   -1.22032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14130e+02   -2.12527e+02    1.14802e+01    3.99271e-06

           Step           Time
       24350000    48700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31450e+03    1.80560e+04    1.24866e+04    1.12098e+03   -2.90540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47943e+03    1.03951e+05    2.80204e+05   -1.71321e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20793e+04   -1.72971e+06    3.49201e+05   -1.38051e+06   -1.22026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.10584e+02   -7.06905e+00    4.11081e-06

           Step           Time
       24355000    48710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41316e+03    1.80241e+04    1.23858e+04    1.05685e+03   -2.95236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52680e+03    1.04760e+05    2.79458e+05   -1.71678e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22091e+04   -1.73149e+06    3.47252e+05   -1.38424e+06   -1.22021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.11463e+02    2.55511e+01    4.12243e-06

           Step           Time
       24360000    48720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46441e+03    1.80514e+04    1.25757e+04    1.08570e+03   -3.01085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56307e+03    1.04684e+05    2.79281e+05   -1.71740e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22294e+04   -1.72968e+06    3.47820e+05   -1.38186e+06   -1.22018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.11616e+02   -1.15543e+01    4.14572e-06

           Step           Time
       24365000    48730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38513e+03    1.84505e+04    1.25617e+04    1.06682e+03   -3.01403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63369e+03    1.04934e+05    2.76708e+05   -1.71795e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.72942e+06    3.47697e+05   -1.38172e+06   -1.22013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.11750e+02   -3.06783e+01    4.01643e-06

           Step           Time
       24370000    48740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49044e+03    1.79848e+04    1.25898e+04    1.06366e+03   -2.90024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63080e+03    1.04246e+05    2.77436e+05   -1.71757e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21414e+04   -1.72971e+06    3.48831e+05   -1.38088e+06   -1.22012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11656e+02   -3.05955e+01    4.28701e-06

           Step           Time
       24375000    48750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32820e+03    1.83405e+04    1.24726e+04    1.03914e+03   -2.90710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47457e+03    1.04396e+05    2.79916e+05   -1.71056e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20922e+04   -1.72936e+06    3.46655e+05   -1.38270e+06   -1.22005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11110e+02   -2.09935e+02   -3.97514e+01    4.07137e-06

           Step           Time
       24380000    48760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68697e+03    1.84405e+04    1.25383e+04    1.16951e+03   -3.06023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53680e+03    1.04488e+05    2.81984e+05   -1.71775e+04   -2.15267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22289e+04   -1.72983e+06    3.48897e+05   -1.38093e+06   -1.22002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11701e+02    1.35472e+02    4.19359e-06

           Step           Time
       24385000    48770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59003e+03    1.82181e+04    1.25962e+04    1.07390e+03   -2.96778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.71091e+03    1.04629e+05    2.77385e+05   -1.71093e+04   -2.14419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21755e+04   -1.72589e+06    3.49357e+05   -1.37653e+06   -1.21995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.10025e+02   -2.12425e+01    4.30675e-06

           Step           Time
       24390000    48780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75868e+03    1.82491e+04    1.25107e+04    1.15266e+03   -2.95904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48048e+03    1.04187e+05    2.80275e+05   -1.71965e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20503e+04   -1.72793e+06    3.50805e+05   -1.37712e+06   -1.21996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14834e+02   -2.12169e+02    2.59064e+01    4.14051e-06

           Step           Time
       24395000    48790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43337e+03    1.82113e+04    1.23690e+04    1.08245e+03   -2.92560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45281e+03    1.04367e+05    2.79066e+05   -1.72019e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21362e+04   -1.73176e+06    3.47662e+05   -1.38409e+06   -1.21989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.12303e+02   -6.56631e+00    4.23199e-06

           Step           Time
       24400000    48800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44370e+03    1.82235e+04    1.23035e+04    1.05693e+03   -2.83629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60856e+03    1.04472e+05    2.77689e+05   -1.71965e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19238e+04   -1.73034e+06    3.49500e+05   -1.38084e+06   -1.21988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.12169e+02   -3.56161e+01    4.17771e-06

           Step           Time
       24405000    48810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67573e+03    1.82367e+04    1.26302e+04    1.02419e+03   -2.89294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46966e+03    1.04041e+05    2.79739e+05   -1.71715e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21853e+04   -1.72834e+06    3.48499e+05   -1.37984e+06   -1.21985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.11553e+02    2.58470e+01    3.93410e-06

           Step           Time
       24410000    48820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72810e+03    1.82875e+04    1.24469e+04    1.07776e+03   -2.95171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43937e+03    1.04326e+05    2.79398e+05   -1.71697e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.72805e+06    3.48461e+05   -1.37959e+06   -1.21981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11510e+02    5.79089e+01    4.12635e-06

           Step           Time
       24415000    48830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88765e+03    1.81529e+04    1.24840e+04    1.01597e+03   -2.96214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46939e+03    1.04194e+05    2.80694e+05   -1.71433e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.72988e+06    3.47754e+05   -1.38213e+06   -1.21976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.10861e+02    2.94814e+01    4.12680e-06

           Step           Time
       24420000    48840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63749e+03    1.84950e+04    1.26040e+04    1.03927e+03   -2.99340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51368e+03    1.04009e+05    2.79506e+05   -1.72267e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20366e+04   -1.72996e+06    3.47401e+05   -1.38256e+06   -1.21969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11778e+02   -2.12914e+02    1.04744e+02    3.97223e-06

           Step           Time
       24425000    48850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21534e+03    1.85316e+04    1.25035e+04    1.10432e+03   -3.01154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54035e+03    1.04321e+05    2.75776e+05   -1.71901e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21334e+04   -1.73002e+06    3.48736e+05   -1.38128e+06   -1.21972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.12012e+02   -4.87487e+01    3.92253e-06

           Step           Time
       24430000    48860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62196e+03    1.82026e+04    1.24053e+04    9.93704e+02   -3.00598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50957e+03    1.04342e+05    2.80300e+05   -1.72069e+04   -2.15313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19283e+04   -1.73304e+06    3.47673e+05   -1.38536e+06   -1.21967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.12425e+02    7.68962e+01    3.91105e-06

           Step           Time
       24435000    48870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61137e+03    1.80224e+04    1.25197e+04    1.08729e+03   -2.95694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40460e+03    1.03921e+05    2.80995e+05   -1.71729e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21081e+04   -1.73076e+06    3.48436e+05   -1.38232e+06   -1.21971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.11587e+02    7.59445e+01    4.11737e-06

           Step           Time
       24440000    48880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42554e+03    1.81811e+04    1.23655e+04    1.05870e+03   -2.87360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42336e+03    1.04086e+05    2.79229e+05   -1.71766e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19727e+04   -1.73221e+06    3.48941e+05   -1.38327e+06   -1.21967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11678e+02   -4.58676e+01    4.02653e-06

           Step           Time
       24445000    48890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66265e+03    1.83857e+04    1.24636e+04    9.85964e+02   -2.92466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55397e+03    1.03916e+05    2.78713e+05   -1.71480e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20720e+04   -1.73080e+06    3.47310e+05   -1.38349e+06   -1.21960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11697e+02   -2.10977e+02   -5.46530e+01    3.95971e-06

           Step           Time
       24450000    48900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63759e+03    1.82136e+04    1.25531e+04    1.11070e+03   -2.94217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63312e+03    1.04144e+05    2.76688e+05   -1.71563e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20491e+04   -1.73097e+06    3.48825e+05   -1.38214e+06   -1.21958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11179e+02   -7.74965e+01    4.08620e-06

           Step           Time
       24455000    48910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57821e+03    1.82887e+04    1.24608e+04    1.06538e+03   -3.07982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46668e+03    1.03951e+05    2.76646e+05   -1.71636e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19648e+04   -1.73023e+06    3.47897e+05   -1.38233e+06   -1.21952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.11360e+02   -1.31051e+02    4.09425e-06

           Step           Time
       24460000    48920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50019e+03    1.79071e+04    1.25058e+04    1.09316e+03   -3.02822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44972e+03    1.04676e+05    2.79803e+05   -1.71677e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21881e+04   -1.73160e+06    3.50166e+05   -1.38144e+06   -1.21951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.11461e+02    3.24772e+01    4.05152e-06

           Step           Time
       24465000    48930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48257e+03    1.82254e+04    1.25892e+04    1.10284e+03   -2.96985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69691e+03    1.04040e+05    2.80622e+05   -1.71476e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20365e+04   -1.72860e+06    3.50505e+05   -1.37810e+06   -1.21952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14564e+02   -2.10965e+02    5.40433e+01    4.18972e-06

           Step           Time
       24470000    48940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19740e+03    1.84324e+04    1.25192e+04    1.14286e+03   -2.94077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65160e+03    1.04228e+05    2.78754e+05   -1.71590e+04   -2.15239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20714e+04   -1.73350e+06    3.49445e+05   -1.38405e+06   -1.21948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.11245e+02   -9.49055e+00    4.13152e-06

           Step           Time
       24475000    48950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53043e+03    1.80166e+04    1.24138e+04    1.09267e+03   -2.86556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66775e+03    1.04028e+05    2.79324e+05   -1.71485e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21130e+04   -1.73206e+06    3.47857e+05   -1.38420e+06   -1.21945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12188e+02   -2.10987e+02   -1.20099e+01    3.85537e-06

           Step           Time
       24480000    48960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47682e+03    1.78782e+04    1.25228e+04    1.13678e+03   -2.91843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53844e+03    1.04445e+05    2.79444e+05   -1.71830e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21939e+04   -1.73200e+06    3.47854e+05   -1.38414e+06   -1.21938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11837e+02   -4.23644e+01    4.13173e-06

           Step           Time
       24485000    48970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71693e+03    1.82237e+04    1.26554e+04    1.11451e+03   -2.95492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48004e+03    1.04412e+05    2.78374e+05   -1.71882e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21770e+04   -1.72868e+06    3.49065e+05   -1.37962e+06   -1.21938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11965e+02    4.47133e+01    3.98938e-06

           Step           Time
       24490000    48980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28045e+03    1.81987e+04    1.24991e+04    1.02906e+03   -2.89218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50162e+03    1.04413e+05    2.78044e+05   -1.71692e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21951e+04   -1.73052e+06    3.49488e+05   -1.38103e+06   -1.21941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.11498e+02   -5.82036e+01    4.14310e-06

           Step           Time
       24495000    48990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72875e+03    1.86536e+04    1.25781e+04    1.06618e+03   -2.87754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50716e+03    1.03770e+05    2.78435e+05   -1.71752e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21803e+04   -1.72961e+06    3.50057e+05   -1.37955e+06   -1.21934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14162e+02   -2.11645e+02   -2.83353e+01    4.05470e-06

           Step           Time
       24500000    49000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52191e+03    1.87374e+04    1.23568e+04    1.13545e+03   -2.93229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39429e+03    1.04143e+05    2.77725e+05   -1.71691e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21186e+04   -1.72743e+06    3.46257e+05   -1.38117e+06   -1.21927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.11494e+02   -7.49472e+01    3.91895e-06

           Step           Time
       24505000    49010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75603e+03    1.85514e+04    1.26356e+04    1.08325e+03   -3.02296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43453e+03    1.03882e+05    2.79610e+05   -1.71553e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20107e+04   -1.72960e+06    3.50605e+05   -1.37900e+06   -1.21932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14654e+02   -2.11154e+02    3.71871e+01    4.11251e-06

           Step           Time
       24510000    49020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64278e+03    1.80933e+04    1.23559e+04    1.12865e+03   -2.91455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48397e+03    1.04157e+05    2.79302e+05   -1.71798e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21944e+04   -1.73066e+06    3.49183e+05   -1.38148e+06   -1.21929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11758e+02   -1.92339e+01    3.99006e-06

           Step           Time
       24515000    49030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53850e+03    1.85027e+04    1.23721e+04    1.09448e+03   -2.95009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59698e+03    1.03891e+05    2.78288e+05   -1.72224e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19784e+04   -1.73077e+06    3.49718e+05   -1.38105e+06   -1.21924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13858e+02   -2.12809e+02    3.77902e+01    3.95825e-06

           Step           Time
       24520000    49040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83278e+03    1.81607e+04    1.25597e+04    1.11533e+03   -3.05222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57029e+03    1.04205e+05    2.80168e+05   -1.71742e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72732e+06    3.50105e+05   -1.37721e+06   -1.21920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14205e+02   -2.11621e+02    9.96154e+01    4.08391e-06

           Step           Time
       24525000    49050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56407e+03    1.83916e+04    1.23729e+04    1.16016e+03   -2.90731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47676e+03    1.04087e+05    2.79839e+05   -1.71528e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22797e+04   -1.73006e+06    3.49178e+05   -1.38088e+06   -1.21915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11094e+02   -1.26143e+01    4.08355e-06

           Step           Time
       24530000    49060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64303e+03    1.82702e+04    1.25414e+04    1.13908e+03   -2.97519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49374e+03    1.04330e+05    2.77592e+05   -1.71344e+04   -2.14713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20105e+04   -1.72922e+06    3.49241e+05   -1.37998e+06   -1.21911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10640e+02   -1.33014e+02    4.06570e-06

           Step           Time
       24535000    49070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56102e+03    1.81104e+04    1.24006e+04    1.14328e+03   -2.91904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59418e+03    1.04220e+05    2.79517e+05   -1.71579e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21517e+04   -1.72782e+06    3.47677e+05   -1.38014e+06   -1.21909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11218e+02    4.72736e+01    4.00502e-06

           Step           Time
       24540000    49080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61528e+03    1.75986e+04    1.25087e+04    1.19074e+03   -2.89949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55322e+03    1.03959e+05    2.80468e+05   -1.72115e+04   -2.15288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19621e+04   -1.73314e+06    3.47921e+05   -1.38522e+06   -1.21912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.12539e+02   -1.26342e+01    3.98439e-06

           Step           Time
       24545000    49090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52629e+03    1.82606e+04    1.24652e+04    1.11117e+03   -2.87020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56461e+03    1.04289e+05    2.81480e+05   -1.72091e+04   -2.15592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20322e+04   -1.73427e+06    3.48658e+05   -1.38561e+06   -1.21901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.12480e+02    1.35403e+02    4.03656e-06

           Step           Time
       24550000    49100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59741e+03    1.83832e+04    1.25690e+04    1.08816e+03   -2.96881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44263e+03    1.03880e+05    2.80036e+05   -1.71469e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19817e+04   -1.73117e+06    3.49172e+05   -1.38199e+06   -1.21901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.10949e+02    3.22334e+01    3.99033e-06

           Step           Time
       24555000    49110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51364e+03    1.83470e+04    1.26083e+04    1.12976e+03   -2.99462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58921e+03    1.04275e+05    2.77433e+05   -1.71885e+04   -2.14505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.72722e+06    3.49588e+05   -1.37763e+06   -1.21902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11971e+02   -4.55707e+01    4.00065e-06

           Step           Time
       24560000    49120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56203e+03    1.81442e+04    1.24659e+04    1.13482e+03   -2.90971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49163e+03    1.03728e+05    2.80563e+05   -1.71452e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22827e+04   -1.72904e+06    3.50822e+05   -1.37822e+06   -1.21901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14849e+02   -2.10907e+02   -1.25700e+01    4.36494e-06

           Step           Time
       24565000    49130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53942e+03    1.82727e+04    1.25624e+04    1.13451e+03   -2.99902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55327e+03    1.04351e+05    2.77409e+05   -1.71422e+04   -2.14569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22364e+04   -1.72778e+06    3.49805e+05   -1.37797e+06   -1.21891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13937e+02   -2.10832e+02   -7.28448e+00    3.95026e-06

           Step           Time
       24570000    49140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61134e+03    1.79300e+04    1.27708e+04    1.08815e+03   -3.05675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46689e+03    1.04267e+05    2.81981e+05   -1.72177e+04   -2.15598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20881e+04   -1.73405e+06    3.48213e+05   -1.38584e+06   -1.21888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.12693e+02    7.11690e+01    4.14475e-06

           Step           Time
       24575000    49150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35730e+03    1.83276e+04    1.25694e+04    9.93833e+02   -3.03509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47469e+03    1.04099e+05    2.78244e+05   -1.71559e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19668e+04   -1.73099e+06    3.48901e+05   -1.38209e+06   -1.21886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11169e+02   -5.90864e+01    4.05533e-06

           Step           Time
       24580000    49160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68541e+03    1.82825e+04    1.21419e+04    1.20377e+03   -3.00700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64041e+03    1.04405e+05    2.78455e+05   -1.71778e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21685e+04   -1.73165e+06    3.48647e+05   -1.38300e+06   -1.21876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11709e+02    5.20410e+01    3.95136e-06

           Step           Time
       24585000    49170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67287e+03    1.85061e+04    1.23307e+04    1.08925e+03   -2.85077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48035e+03    1.03588e+05    2.80425e+05   -1.71544e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19967e+04   -1.73032e+06    3.48076e+05   -1.38225e+06   -1.21876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.11132e+02    4.03607e+01    3.95647e-06

           Step           Time
       24590000    49180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70207e+03    1.79646e+04    1.23117e+04    1.05004e+03   -2.89053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51570e+03    1.03928e+05    2.78249e+05   -1.71652e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20771e+04   -1.73005e+06    3.48320e+05   -1.38173e+06   -1.21876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11397e+02   -5.99473e+01    3.97647e-06

           Step           Time
       24595000    49190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48017e+03    1.87045e+04    1.24307e+04    1.14088e+03   -3.02776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43380e+03    1.03257e+05    2.79913e+05   -1.71656e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22910e+04   -1.72958e+06    3.47893e+05   -1.38169e+06   -1.21870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.11409e+02    4.46470e+01    4.12148e-06

           Step           Time
       24600000    49200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52881e+03    1.80131e+04    1.26645e+04    1.06937e+03   -2.92186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56464e+03    1.04066e+05    2.80121e+05   -1.71602e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19116e+04   -1.73059e+06    3.49517e+05   -1.38107e+06   -1.21870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.11275e+02   -2.42080e+01    4.06711e-06

           Step           Time
       24605000    49210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33246e+03    1.83882e+04    1.25227e+04    1.05037e+03   -3.01562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52327e+03    1.03906e+05    2.76748e+05   -1.71172e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23253e+04   -1.72989e+06    3.49386e+05   -1.38050e+06   -1.21863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.10218e+02   -1.39154e+02    4.11357e-06

           Step           Time
       24610000    49220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60562e+03    1.82151e+04    1.24788e+04    1.06941e+03   -2.93444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54739e+03    1.03787e+05    2.79638e+05   -1.71973e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.73155e+06    3.50668e+05   -1.38088e+06   -1.21861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14711e+02   -2.12189e+02    5.75249e+00    4.10989e-06

           Step           Time
       24615000    49230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84158e+03    1.81494e+04    1.25609e+04    1.12781e+03   -2.99434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49761e+03    1.04145e+05    2.77693e+05   -1.71840e+04   -2.14611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21568e+04   -1.72812e+06    3.50421e+05   -1.37770e+06   -1.21859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14489e+02   -2.11860e+02   -6.08802e+01    3.99174e-06

           Step           Time
       24620000    49240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60038e+03    1.81765e+04    1.25660e+04    1.15676e+03   -2.90299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63002e+03    1.03860e+05    2.79806e+05   -1.71502e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21887e+04   -1.72809e+06    3.48936e+05   -1.37916e+06   -1.21854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11030e+02    1.05862e+02    3.98896e-06

           Step           Time
       24625000    49250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66944e+03    1.83286e+04    1.26759e+04    1.12328e+03   -2.89163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49660e+03    1.03404e+05    2.79526e+05   -1.71662e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21985e+04   -1.73060e+06    3.51363e+05   -1.37924e+06   -1.21851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15335e+02   -2.11423e+02   -1.65204e+01    4.04438e-06

           Step           Time
       24630000    49260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57651e+03    1.81503e+04    1.24461e+04    1.05134e+03   -2.87767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54093e+03    1.03498e+05    2.77849e+05   -1.71946e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20564e+04   -1.73224e+06    3.48835e+05   -1.38340e+06   -1.21853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.12122e+02   -6.53446e+01    4.14747e-06

           Step           Time
       24635000    49270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60223e+03    1.83488e+04    1.24288e+04    1.07065e+03   -2.91114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56377e+03    1.03415e+05    2.80984e+05   -1.71730e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19294e+04   -1.72969e+06    3.48474e+05   -1.38122e+06   -1.21850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11590e+02    7.16706e+01    4.07470e-06

           Step           Time
       24640000    49280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54272e+03    1.86523e+04    1.24859e+04    1.09612e+03   -2.84070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40574e+03    1.03491e+05    2.79497e+05   -1.71525e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19304e+04   -1.73164e+06    3.50738e+05   -1.38090e+06   -1.21849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14774e+02   -2.11086e+02   -6.64004e+01    4.23300e-06

           Step           Time
       24645000    49290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44574e+03    1.82383e+04    1.23425e+04    1.07039e+03   -2.96357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48166e+03    1.03552e+05    2.78290e+05   -1.71088e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23352e+04   -1.72981e+06    3.49774e+05   -1.38004e+06   -1.21850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13909e+02   -2.10014e+02   -4.39833e+01    4.06095e-06

           Step           Time
       24650000    49300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94340e+03    1.84633e+04    1.24861e+04    1.13071e+03   -2.83090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49440e+03    1.03878e+05    2.78295e+05   -1.71730e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19738e+04   -1.73126e+06    3.48956e+05   -1.38230e+06   -1.21838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11590e+02   -5.28155e+01    4.06712e-06

           Step           Time
       24655000    49310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56382e+03    1.83621e+04    1.24002e+04    1.13855e+03   -2.94793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48740e+03    1.03547e+05    2.78032e+05   -1.71948e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.72973e+06    3.48504e+05   -1.38122e+06   -1.21841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.12128e+02   -4.01788e+01    4.08728e-06

           Step           Time
       24660000    49320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69179e+03    1.82667e+04    1.25069e+04    1.07307e+03   -2.91712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40444e+03    1.04214e+05    2.77418e+05   -1.71777e+04   -2.14652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19922e+04   -1.72905e+06    3.49916e+05   -1.37913e+06   -1.21834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.11707e+02   -1.21883e+02    3.94516e-06

           Step           Time
       24665000    49330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34483e+03    1.84859e+04    1.25542e+04    1.01824e+03   -2.96231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49016e+03    1.03642e+05    2.79287e+05   -1.71489e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22109e+04   -1.72735e+06    3.49442e+05   -1.37791e+06   -1.21832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10998e+02    4.54373e+01    4.04241e-06

           Step           Time
       24670000    49340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78680e+03    1.82436e+04    1.25718e+04    1.03881e+03   -2.91413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45453e+03    1.03413e+05    2.79617e+05   -1.71694e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20935e+04   -1.73116e+06    3.49289e+05   -1.38188e+06   -1.21832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11502e+02   -2.84571e+01    4.18271e-06

           Step           Time
       24675000    49350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40722e+03    1.83198e+04    1.25352e+04    1.15897e+03   -2.92672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46585e+03    1.03535e+05    2.79091e+05   -1.71505e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20406e+04   -1.72935e+06    3.48600e+05   -1.38075e+06   -1.21831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11038e+02    5.65399e+01    4.09801e-06

           Step           Time
       24680000    49360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44762e+03    1.82640e+04    1.25274e+04    1.06591e+03   -2.91479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51615e+03    1.03676e+05    2.77926e+05   -1.71851e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19451e+04   -1.73373e+06    3.50061e+05   -1.38367e+06   -1.21825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14166e+02   -2.11888e+02   -7.02630e+01    3.93643e-06

           Step           Time
       24685000    49370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45967e+03    1.81774e+04    1.24198e+04    1.12576e+03   -2.95210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52928e+03    1.04047e+05    2.77470e+05   -1.71616e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20556e+04   -1.72878e+06    3.47021e+05   -1.38176e+06   -1.21817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11438e+02   -2.11310e+02   -6.08929e+01    3.97640e-06

           Step           Time
       24690000    49380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51957e+03    1.84318e+04    1.22740e+04    1.06653e+03   -2.90300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54339e+03    1.04185e+05    2.80141e+05   -1.71584e+04   -2.15251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20835e+04   -1.73232e+06    3.50206e+05   -1.38212e+06   -1.21817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14296e+02   -2.11232e+02    4.88211e+01    3.89151e-06

           Step           Time
       24695000    49390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65263e+03    1.84201e+04    1.25350e+04    1.08098e+03   -3.00186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51702e+03    1.04641e+05    2.78867e+05   -1.71445e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19990e+04   -1.73075e+06    3.49187e+05   -1.38156e+06   -1.21812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.10891e+02    3.69985e+00    4.05856e-06

           Step           Time
       24700000    49400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58822e+03    1.82423e+04    1.24550e+04    1.10097e+03   -2.84691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54008e+03    1.04072e+05    2.80733e+05   -1.71582e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.72913e+06    3.48286e+05   -1.38085e+06   -1.21815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.11226e+02    3.01245e+01    4.13082e-06

           Step           Time
       24705000    49410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45714e+03    1.83056e+04    1.24871e+04    1.03051e+03   -2.99245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46290e+03    1.04161e+05    2.78739e+05   -1.71881e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21544e+04   -1.73162e+06    3.49669e+05   -1.38195e+06   -1.21816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13815e+02   -2.11961e+02    1.91362e+01    4.05877e-06

           Step           Time
       24710000    49420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49596e+03    1.83425e+04    1.24945e+04    1.11018e+03   -2.81549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56659e+03    1.04177e+05    2.79710e+05   -1.71938e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20790e+04   -1.73050e+06    3.48717e+05   -1.38178e+06   -1.21806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.12102e+02    6.42569e+01    4.19319e-06

           Step           Time
       24715000    49430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49440e+03    1.84545e+04    1.24780e+04    1.07780e+03   -2.96917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55761e+03    1.04252e+05    2.78954e+05   -1.71641e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22118e+04   -1.73060e+06    3.50066e+05   -1.38054e+06   -1.21804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14171e+02   -2.11372e+02    4.43396e+01    4.04710e-06

           Step           Time
       24720000    49440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36323e+03    1.79847e+04    1.25953e+04    1.09083e+03   -3.02071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53173e+03    1.04359e+05    2.80750e+05   -1.71633e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21878e+04   -1.73008e+06    3.45691e+05   -1.38439e+06   -1.21800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10244e+02   -2.11351e+02    9.78473e+01    4.02122e-06

           Step           Time
       24725000    49450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60326e+03    1.83988e+04    1.24956e+04    1.13813e+03   -2.95469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49470e+03    1.03999e+05    2.78364e+05   -1.72127e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.73157e+06    3.49815e+05   -1.38175e+06   -1.21801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.12569e+02    2.67307e+01    3.93922e-06

           Step           Time
       24730000    49460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43223e+03    1.82212e+04    1.24734e+04    1.09053e+03   -2.95985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48522e+03    1.04708e+05    2.78880e+05   -1.71682e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20152e+04   -1.72849e+06    3.48221e+05   -1.38027e+06   -1.21799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11471e+02    6.87696e+00    3.88399e-06

           Step           Time
       24735000    49470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62154e+03    1.81438e+04    1.24473e+04    1.15206e+03   -2.89003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40462e+03    1.04295e+05    2.79224e+05   -1.71308e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18647e+04   -1.73144e+06    3.49128e+05   -1.38232e+06   -1.21797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10553e+02   -5.02755e+01    3.84588e-06

           Step           Time
       24740000    49480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66636e+03    1.84819e+04    1.23299e+04    1.04398e+03   -2.82318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45565e+03    1.04146e+05    2.80278e+05   -1.71542e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21399e+04   -1.72953e+06    3.49128e+05   -1.38040e+06   -1.21791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.11128e+02    6.86636e+01    4.02187e-06

           Step           Time
       24745000    49490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57063e+03    1.83933e+04    1.25396e+04    1.09606e+03   -2.96209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48098e+03    1.04276e+05    2.78014e+05   -1.71443e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19787e+04   -1.72920e+06    3.47666e+05   -1.38154e+06   -1.21786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12017e+02   -2.10885e+02   -8.88021e+01    4.03693e-06

           Step           Time
       24750000    49500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38098e+03    1.78951e+04    1.24499e+04    1.04871e+03   -2.95610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57708e+03    1.04858e+05    2.79811e+05   -1.71562e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.72908e+06    3.49735e+05   -1.37934e+06   -1.21785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.11176e+02    5.92374e+01    4.03109e-06

           Step           Time
       24755000    49510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43096e+03    1.82538e+04    1.23910e+04    1.10849e+03   -2.91291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49831e+03    1.04761e+05    2.81882e+05   -1.72028e+04   -2.15323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20457e+04   -1.73097e+06    3.47363e+05   -1.38361e+06   -1.21776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11745e+02   -2.12324e+02    1.83147e+02    4.19569e-06

           Step           Time
       24760000    49520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45952e+03    1.83831e+04    1.23704e+04    1.08265e+03   -2.93484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63190e+03    1.04641e+05    2.77310e+05   -1.71433e+04   -2.14418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22325e+04   -1.72615e+06    3.48401e+05   -1.37775e+06   -1.21770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.10859e+02    1.00262e+00    4.19123e-06

           Step           Time
       24765000    49530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48123e+03    1.80859e+04    1.24824e+04    1.14197e+03   -2.97770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62000e+03    1.04549e+05    2.79109e+05   -1.71787e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21370e+04   -1.73146e+06    3.48759e+05   -1.38270e+06   -1.21771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11730e+02   -3.43010e+00    3.98688e-06

           Step           Time
       24770000    49540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70477e+03    1.83236e+04    1.24443e+04    1.09509e+03   -3.03093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61180e+03    1.04752e+05    2.80186e+05   -1.71621e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19257e+04   -1.73003e+06    3.49417e+05   -1.38062e+06   -1.21764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.11323e+02    5.86889e+01    4.00362e-06

           Step           Time
       24775000    49550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60650e+03    1.81738e+04    1.24467e+04    1.01564e+03   -2.94280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45472e+03    1.03840e+05    2.80762e+05   -1.71815e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19757e+04   -1.73290e+06    3.48538e+05   -1.38437e+06   -1.21770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11800e+02    2.42764e+01    4.04381e-06

           Step           Time
       24780000    49560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19094e+03    1.78991e+04    1.24350e+04    1.17685e+03   -2.83077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56990e+03    1.04781e+05    2.79779e+05   -1.71776e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19285e+04   -1.72940e+06    3.47680e+05   -1.38172e+06   -1.21767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.11703e+02    8.84584e+01    4.10116e-06

           Step           Time
       24785000    49570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90759e+03    1.82425e+04    1.25579e+04    1.09891e+03   -3.05927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45026e+03    1.04121e+05    2.78086e+05   -1.71569e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.72962e+06    3.48205e+05   -1.38141e+06   -1.21760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11193e+02   -1.17898e+01    3.98321e-06

           Step           Time
       24790000    49580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58367e+03    1.82584e+04    1.24098e+04    1.08907e+03   -2.90249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47682e+03    1.04069e+05    2.79501e+05   -1.71376e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18865e+04   -1.73155e+06    3.48841e+05   -1.38271e+06   -1.21760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.10719e+02   -5.74234e+01    3.95172e-06

           Step           Time
       24795000    49590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83727e+03    1.84642e+04    1.25798e+04    1.07593e+03   -2.94961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47193e+03    1.03503e+05    2.79731e+05   -1.71279e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21939e+04   -1.72954e+06    3.49298e+05   -1.38024e+06   -1.21757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.10481e+02   -2.23257e+01    4.02178e-06

           Step           Time
       24800000    49600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69171e+03    1.84812e+04    1.22998e+04    1.12478e+03   -2.83478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44343e+03    1.03539e+05    2.81406e+05   -1.71891e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22009e+04   -1.73031e+06    3.50051e+05   -1.38026e+06   -1.21753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14157e+02   -2.11986e+02    6.07423e+01    4.11560e-06

           Step           Time
       24805000    49610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44577e+03    1.81168e+04    1.25250e+04    1.09091e+03   -3.02666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58851e+03    1.03969e+05    2.77350e+05   -1.71959e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22206e+04   -1.73066e+06    3.47461e+05   -1.38319e+06   -1.21751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11833e+02   -2.12155e+02   -2.31676e+00    4.15101e-06

           Step           Time
       24810000    49620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39287e+03    1.83495e+04    1.26435e+04    1.19510e+03   -2.84850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55388e+03    1.04306e+05    2.77990e+05   -1.71380e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20443e+04   -1.72987e+06    3.49890e+05   -1.37998e+06   -1.21748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.10730e+02   -7.23160e+01    4.09305e-06

           Step           Time
       24815000    49630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65217e+03    1.82002e+04    1.24924e+04    1.17760e+03   -2.80997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53452e+03    1.03494e+05    2.77608e+05   -1.71393e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.72945e+06    3.49177e+05   -1.38027e+06   -1.21748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10762e+02   -7.17556e+01    3.93055e-06

           Step           Time
       24820000    49640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39498e+03    1.84125e+04    1.27224e+04    1.07494e+03   -2.90287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55929e+03    1.04454e+05    2.80098e+05   -1.71965e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19690e+04   -1.73071e+06    3.49954e+05   -1.38076e+06   -1.21741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.12170e+02    1.07600e+02    4.01573e-06

           Step           Time
       24825000    49650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74332e+03    1.85540e+04    1.24857e+04    1.09817e+03   -2.98153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54407e+03    1.03560e+05    2.77476e+05   -1.71983e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20177e+04   -1.72920e+06    3.50240e+05   -1.37896e+06   -1.21739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14327e+02   -2.12213e+02   -2.62558e+01    3.98537e-06

           Step           Time
       24830000    49660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45379e+03    1.81434e+04    1.22049e+04    1.00749e+03   -2.90802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47867e+03    1.03651e+05    2.77426e+05   -1.71518e+04   -2.14654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20466e+04   -1.73019e+06    3.47717e+05   -1.38247e+06   -1.21736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12062e+02   -2.11070e+02   -1.34428e+02    4.01267e-06

           Step           Time
       24835000    49670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59512e+03    1.81168e+04    1.25996e+04    1.16272e+03   -2.89498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50418e+03    1.03577e+05    2.79195e+05   -1.71794e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21103e+04   -1.73219e+06    3.48810e+05   -1.38338e+06   -1.21730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.11748e+02   -8.09160e+01    4.07130e-06

           Step           Time
       24840000    49680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33475e+03    1.80605e+04    1.26083e+04    1.12632e+03   -2.94471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51336e+03    1.04312e+05    2.77450e+05   -1.71274e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20770e+04   -1.72993e+06    3.49441e+05   -1.38049e+06   -1.21730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.10471e+02   -9.68756e+01    3.96234e-06

           Step           Time
       24845000    49690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37127e+03    1.82516e+04    1.26300e+04    1.15705e+03   -2.99504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58526e+03    1.03965e+05    2.79613e+05   -1.71649e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21646e+04   -1.73031e+06    3.50209e+05   -1.38010e+06   -1.21725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14299e+02   -2.11392e+02    1.86871e+01    4.09044e-06

           Step           Time
       24850000    49700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60536e+03    1.86780e+04    1.25707e+04    1.10106e+03   -3.05829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50545e+03    1.04037e+05    2.79264e+05   -1.71415e+04   -2.15003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21427e+04   -1.73033e+06    3.49053e+05   -1.38127e+06   -1.21722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.10817e+02    2.81543e+00    4.02347e-06

           Step           Time
       24855000    49710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61024e+03    1.83899e+04    1.26644e+04    1.13245e+03   -2.93905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56523e+03    1.03802e+05    2.80990e+05   -1.71711e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20815e+04   -1.73035e+06    3.48804e+05   -1.38155e+06   -1.21719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.11543e+02    1.54494e+02    4.00286e-06

           Step           Time
       24860000    49720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50168e+03    1.81755e+04    1.23983e+04    1.11905e+03   -3.07315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59786e+03    1.04085e+05    2.79638e+05   -1.71653e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21091e+04   -1.72949e+06    3.48313e+05   -1.38118e+06   -1.21716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.11402e+02    2.07341e+01    3.93734e-06

           Step           Time
       24865000    49730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45776e+03    1.82406e+04    1.24391e+04    1.04619e+03   -2.90502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56690e+03    1.03574e+05    2.79871e+05   -1.71433e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22163e+04   -1.73045e+06    3.48300e+05   -1.38215e+06   -1.21709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.10860e+02    3.57175e+01    3.91863e-06

           Step           Time
       24870000    49740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49720e+03    1.87273e+04    1.23190e+04    1.05586e+03   -2.86397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42024e+03    1.04155e+05    2.78248e+05   -1.72003e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21009e+04   -1.73026e+06    3.49166e+05   -1.38109e+06   -1.21705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.12263e+02   -3.30848e+01    4.10128e-06

           Step           Time
       24875000    49750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84443e+03    1.80487e+04    1.24498e+04    1.05908e+03   -2.93837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56012e+03    1.04026e+05    2.80847e+05   -1.71830e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21670e+04   -1.73096e+06    3.48402e+05   -1.38255e+06   -1.21702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11837e+02    4.13252e+01    4.17562e-06

           Step           Time
       24880000    49760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29219e+03    1.86254e+04    1.26401e+04    1.09528e+03   -3.04021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56377e+03    1.04278e+05    2.78612e+05   -1.71568e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21124e+04   -1.72913e+06    3.48984e+05   -1.38015e+06   -1.21702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11192e+02    1.56236e+00    4.14766e-06

           Step           Time
       24885000    49770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82280e+03    1.82834e+04    1.27757e+04    1.15396e+03   -2.99672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54312e+03    1.04068e+05    2.78768e+05   -1.71470e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19927e+04   -1.72859e+06    3.49943e+05   -1.37865e+06   -1.21696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14060e+02   -2.10951e+02   -1.50463e+01    3.98168e-06

           Step           Time
       24890000    49780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38562e+03    1.81154e+04    1.25468e+04    1.07940e+03   -3.04257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63576e+03    1.04500e+05    2.76909e+05   -1.71550e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21854e+04   -1.73071e+06    3.47776e+05   -1.38294e+06   -1.21695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.11148e+02   -5.23364e+01    3.98437e-06

           Step           Time
       24895000    49790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59579e+03    1.86504e+04    1.25109e+04    1.13634e+03   -3.02529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64861e+03    1.03506e+05    2.76555e+05   -1.71368e+04   -2.14351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21479e+04   -1.72692e+06    3.49687e+05   -1.37723e+06   -1.21694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13831e+02   -2.10701e+02   -4.11858e+01    4.03868e-06

           Step           Time
       24900000    49800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27162e+03    1.81246e+04    1.24567e+04    1.03739e+03   -2.95985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52210e+03    1.04507e+05    2.79545e+05   -1.71290e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19452e+04   -1.73041e+06    3.49035e+05   -1.38138e+06   -1.21691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.10508e+02   -1.97963e+01    4.08997e-06

           Step           Time
       24905000    49810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46968e+03    1.78680e+04    1.25888e+04    1.10103e+03   -2.99790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56836e+03    1.04588e+05    2.81723e+05   -1.71624e+04   -2.15253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22928e+04   -1.73049e+06    3.48988e+05   -1.38150e+06   -1.21687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11329e+02    1.68231e+02    3.92155e-06

           Step           Time
       24910000    49820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41246e+03    1.83480e+04    1.25965e+04    1.08877e+03   -2.99547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48332e+03    1.04340e+05    2.78884e+05   -1.71819e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.73187e+06    3.48292e+05   -1.38358e+06   -1.21679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.11811e+02   -4.43183e+01    3.92712e-06

           Step           Time
       24915000    49830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34161e+03    1.82567e+04    1.26061e+04    1.13214e+03   -2.92069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50903e+03    1.04043e+05    2.79923e+05   -1.72184e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.73145e+06    3.50348e+05   -1.38111e+06   -1.21681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14424e+02   -2.12710e+02    9.27055e+01    4.12898e-06

           Step           Time
       24920000    49840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76557e+03    1.83536e+04    1.25258e+04    1.11366e+03   -2.97817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55832e+03    1.03983e+05    2.78304e+05   -1.71401e+04   -2.14513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.72656e+06    3.47550e+05   -1.37901e+06   -1.21669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.10782e+02    2.64606e+00    3.86266e-06

           Step           Time
       24925000    49850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68522e+03    1.86577e+04    1.24580e+04    1.08669e+03   -3.03969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48201e+03    1.03994e+05    2.79651e+05   -1.71705e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21791e+04   -1.72775e+06    3.48589e+05   -1.37916e+06   -1.21669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11530e+02    4.61456e+01    4.07963e-06

           Step           Time
       24930000    49860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59351e+03    1.79693e+04    1.24096e+04    1.13397e+03   -2.98748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51553e+03    1.03894e+05    2.77691e+05   -1.71354e+04   -2.14661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21957e+04   -1.72933e+06    3.47138e+05   -1.38219e+06   -1.21668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11543e+02   -2.10666e+02   -1.18795e+02    3.78890e-06

           Step           Time
       24935000    49870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73019e+03    1.83328e+04    1.24712e+04    1.08376e+03   -2.95474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49208e+03    1.03585e+05    2.76946e+05   -1.71294e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22439e+04   -1.73106e+06    3.49018e+05   -1.38204e+06   -1.21663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10520e+02   -1.59098e+02    3.99454e-06

           Step           Time
       24940000    49880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49706e+03    1.83582e+04    1.23294e+04    1.15900e+03   -2.97223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54882e+03    1.04324e+05    2.79155e+05   -1.71453e+04   -2.15022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22442e+04   -1.73072e+06    3.49343e+05   -1.38138e+06   -1.21663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.10910e+02    3.31032e+00    4.05128e-06

           Step           Time
       24945000    49890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66515e+03    1.83680e+04    1.25453e+04    1.10782e+03   -2.95895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44673e+03    1.03916e+05    2.78796e+05   -1.72156e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22248e+04   -1.73176e+06    3.48453e+05   -1.38331e+06   -1.21662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.12640e+02   -1.97263e+00    3.92963e-06

           Step           Time
       24950000    49900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74034e+03    1.85653e+04    1.26604e+04    1.12524e+03   -2.94388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43462e+03    1.04176e+05    2.79516e+05   -1.71909e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22012e+04   -1.73081e+06    3.48771e+05   -1.38204e+06   -1.21658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.12030e+02    2.49107e+01    4.01926e-06

           Step           Time
       24955000    49910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67881e+03    1.80854e+04    1.24629e+04    1.11687e+03   -2.91876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56272e+03    1.04247e+05    2.79471e+05   -1.71381e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21219e+04   -1.73115e+06    3.49617e+05   -1.38153e+06   -1.21657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.10732e+02   -2.59304e+01    3.94743e-06

           Step           Time
       24960000    49920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71605e+03    1.80498e+04    1.26294e+04    1.07621e+03   -2.96044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52933e+03    1.04467e+05    2.79112e+05   -1.71667e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20567e+04   -1.73051e+06    3.48333e+05   -1.38218e+06   -1.21651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11436e+02   -7.03349e+00    3.93572e-06

           Step           Time
       24965000    49930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59218e+03    1.88477e+04    1.25244e+04    1.04504e+03   -3.00135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48539e+03    1.04344e+05    2.80779e+05   -1.71587e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21569e+04   -1.72839e+06    3.51147e+05   -1.37724e+06   -1.21647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15141e+02   -2.11238e+02    1.15682e+02    4.04139e-06

           Step           Time
       24970000    49940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43463e+03    1.80210e+04    1.25446e+04    1.14826e+03   -3.04620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44027e+03    1.04861e+05    2.79400e+05   -1.71702e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20633e+04   -1.73153e+06    3.48282e+05   -1.38325e+06   -1.21646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11521e+02    1.51800e+01    4.01741e-06

           Step           Time
       24975000    49950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66414e+03    1.82802e+04    1.25641e+04    1.19810e+03   -2.96885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50832e+03    1.04593e+05    2.80667e+05   -1.71634e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22216e+04   -1.72949e+06    3.50390e+05   -1.37910e+06   -1.21642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14461e+02   -2.11354e+02    3.18709e+01    3.98731e-06

           Step           Time
       24980000    49960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54514e+03    1.85308e+04    1.23051e+04    1.06800e+03   -2.95606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45507e+03    1.03892e+05    2.80973e+05   -1.71361e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20565e+04   -1.72834e+06    3.47785e+05   -1.38056e+06   -1.21640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.10683e+02    5.57247e+01    4.00983e-06

           Step           Time
       24985000    49970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54952e+03    1.81045e+04    1.25300e+04    1.13170e+03   -2.97358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48867e+03    1.04481e+05    2.78351e+05   -1.71624e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22326e+04   -1.72941e+06    3.48162e+05   -1.38125e+06   -1.21637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11330e+02   -3.35310e+01    3.84175e-06

           Step           Time
       24990000    49980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66491e+03    1.83311e+04    1.25239e+04    1.02799e+03   -3.07701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42587e+03    1.04359e+05    2.80956e+05   -1.71431e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21635e+04   -1.72961e+06    3.47462e+05   -1.38215e+06   -1.21636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11833e+02   -2.10856e+02    4.65611e+01    3.86295e-06

           Step           Time
       24995000    49990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63502e+03    1.81470e+04    1.25849e+04    1.10162e+03   -3.00619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49020e+03    1.04570e+05    2.78411e+05   -1.71573e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21980e+04   -1.72952e+06    3.49324e+05   -1.38020e+06   -1.21633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11203e+02   -6.34686e+01    3.85542e-06

           Step           Time
       25000000    50000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38861e+03    1.79263e+04    1.25229e+04    1.10562e+03   -2.96328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56970e+03    1.04873e+05    2.77376e+05   -1.71467e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20033e+04   -1.72958e+06    3.48979e+05   -1.38060e+06   -1.21634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.10943e+02   -4.65018e+01    4.00766e-06

           Step           Time
       25005000    50010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34371e+03    1.84432e+04    1.24390e+04    1.06441e+03   -2.86445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58149e+03    1.04197e+05    2.78671e+05   -1.71388e+04   -2.15150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21145e+04   -1.73265e+06    3.48441e+05   -1.38421e+06   -1.21623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10748e+02   -1.89225e+01    3.87548e-06

Writing checkpoint, step 25005900 at Thu Dec 14 00:44:24 2023


           Step           Time
       25010000    50020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61348e+03    1.83265e+04    1.25062e+04    1.03203e+03   -2.89081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42719e+03    1.03756e+05    2.77484e+05   -1.71379e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21764e+04   -1.72893e+06    3.48324e+05   -1.38061e+06   -1.21618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.10726e+02   -6.25808e+01    3.85518e-06

           Step           Time
       25015000    50030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56100e+03    1.81942e+04    1.25373e+04    1.14566e+03   -2.97695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58822e+03    1.04441e+05    2.79821e+05   -1.71454e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22457e+04   -1.72997e+06    3.48073e+05   -1.38189e+06   -1.21614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.10912e+02    2.86694e+01    3.87152e-06

           Step           Time
       25020000    50040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66975e+03    1.80983e+04    1.24951e+04    1.06896e+03   -3.03016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41337e+03    1.03721e+05    2.80351e+05   -1.71904e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20717e+04   -1.73031e+06    3.48539e+05   -1.38177e+06   -1.21614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.12018e+02   -2.87857e+01    3.94300e-06

           Step           Time
       25025000    50050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81966e+03    1.81714e+04    1.23473e+04    1.05233e+03   -2.88519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36930e+03    1.04011e+05    2.78186e+05   -1.71594e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22352e+04   -1.72905e+06    3.48132e+05   -1.38092e+06   -1.21609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.11256e+02   -1.15118e+02    3.83940e-06

           Step           Time
       25030000    50060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67308e+03    1.83523e+04    1.24084e+04    1.06396e+03   -3.08331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41644e+03    1.03537e+05    2.79640e+05   -1.71783e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19568e+04   -1.72932e+06    3.49680e+05   -1.37964e+06   -1.21606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.11720e+02    1.79644e+01    3.88929e-06

           Step           Time
       25035000    50070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88658e+03    1.83348e+04    1.26009e+04    1.07176e+03   -3.04372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35353e+03    1.03857e+05    2.75283e+05   -1.71467e+04   -2.14365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20845e+04   -1.72836e+06    3.48024e+05   -1.38034e+06   -1.21601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.10944e+02   -2.47425e+02    3.96952e-06

           Step           Time
       25040000    50080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62287e+03    1.82696e+04    1.24751e+04    1.09567e+03   -2.94416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42878e+03    1.03797e+05    2.80060e+05   -1.71379e+04   -2.15126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20741e+04   -1.73152e+06    3.48839e+05   -1.38269e+06   -1.21597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10729e+02   -2.54225e+01    3.98958e-06

           Step           Time
       25045000    50090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31029e+03    1.83247e+04    1.25066e+04    1.11772e+03   -3.06949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53388e+03    1.04093e+05    2.77593e+05   -1.71691e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20671e+04   -1.73079e+06    3.48394e+05   -1.38239e+06   -1.21599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11495e+02    3.88310e+00    3.97869e-06

           Step           Time
       25050000    50100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62081e+03    1.79537e+04    1.25225e+04    1.09216e+03   -3.01673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57366e+03    1.03961e+05    2.76068e+05   -1.71790e+04   -2.14587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19102e+04   -1.73037e+06    3.47994e+05   -1.38237e+06   -1.21600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.11737e+02   -5.87257e+01    3.95215e-06

           Step           Time
       25055000    50110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55688e+03    1.81995e+04    1.26088e+04    1.15765e+03   -3.02141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49694e+03    1.04711e+05    2.82065e+05   -1.71774e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21044e+04   -1.72806e+06    3.48394e+05   -1.37967e+06   -1.21593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11700e+02    1.45322e+02    3.86703e-06

           Step           Time
       25060000    50120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52870e+03    1.80970e+04    1.24085e+04    1.16155e+03   -2.94921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61258e+03    1.04403e+05    2.77379e+05   -1.71230e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21655e+04   -1.72996e+06    3.49143e+05   -1.38082e+06   -1.21592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10362e+02   -1.37460e+02    3.89978e-06

           Step           Time
       25065000    50130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68415e+03    1.82651e+04    1.25188e+04    1.08363e+03   -2.88825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47277e+03    1.04433e+05    2.78455e+05   -1.71789e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20744e+04   -1.73075e+06    3.48623e+05   -1.38213e+06   -1.21586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.11736e+02   -7.76085e+01    3.89408e-06

           Step           Time
       25070000    50140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57089e+03    1.84480e+04    1.25789e+04    1.03171e+03   -2.92203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43588e+03    1.04349e+05    2.78329e+05   -1.71012e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22043e+04   -1.72891e+06    3.48521e+05   -1.38039e+06   -1.21581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.09827e+02   -1.39063e+02    3.90839e-06

           Step           Time
       25075000    50150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55146e+03    1.86738e+04    1.26480e+04    1.08084e+03   -3.01416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52921e+03    1.03867e+05    2.81935e+05   -1.71319e+04   -2.15396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22092e+04   -1.73161e+06    3.50062e+05   -1.38155e+06   -1.21581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14167e+02   -2.10581e+02    4.60359e+01    4.09194e-06

           Step           Time
       25080000    50160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43706e+03    1.88424e+04    1.25669e+04    1.09379e+03   -2.92593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48761e+03    1.04134e+05    2.78950e+05   -1.71422e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22596e+04   -1.72791e+06    3.47640e+05   -1.38027e+06   -1.21577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.10832e+02    6.11884e+00    4.08472e-06

           Step           Time
       25085000    50170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33347e+03    1.82467e+04    1.22782e+04    1.11924e+03   -2.79712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60365e+03    1.04349e+05    2.80009e+05   -1.71809e+04   -2.15241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20182e+04   -1.73243e+06    3.48662e+05   -1.38377e+06   -1.21576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11785e+02    1.07774e+02    3.94102e-06

           Step           Time
       25090000    50180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41718e+03    1.83679e+04    1.26204e+04    1.14438e+03   -2.92806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49665e+03    1.04332e+05    2.82125e+05   -1.71284e+04   -2.15461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21207e+04   -1.73204e+06    3.48058e+05   -1.38398e+06   -1.21573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.10494e+02    4.00725e+00    3.89926e-06

           Step           Time
       25095000    50190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74301e+03    1.78445e+04    1.25819e+04    1.09575e+03   -2.90826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34352e+03    1.03762e+05    2.79194e+05   -1.71319e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19504e+04   -1.73036e+06    3.47712e+05   -1.38264e+06   -1.21570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12058e+02   -2.10579e+02   -8.66012e+01    3.95296e-06

           Step           Time
       25100000    50200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65923e+03    1.84616e+04    1.25492e+04    1.05960e+03   -2.88203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51897e+03    1.04308e+05    2.79312e+05   -1.71796e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21552e+04   -1.72698e+06    3.50014e+05   -1.37696e+06   -1.21566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14124e+02   -2.11752e+02    1.19263e+01    3.84822e-06

           Step           Time
       25105000    50210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33867e+03    1.80532e+04    1.23981e+04    1.11412e+03   -2.95790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55016e+03    1.04487e+05    2.79277e+05   -1.71567e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21230e+04   -1.73105e+06    3.48923e+05   -1.38213e+06   -1.21564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.11190e+02   -1.59599e+01    3.85479e-06

           Step           Time
       25110000    50220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48796e+03    1.81689e+04    1.23116e+04    1.09739e+03   -3.01560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50564e+03    1.03704e+05    2.79053e+05   -1.71680e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19852e+04   -1.73147e+06    3.47019e+05   -1.38445e+06   -1.21563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11436e+02   -2.11467e+02   -6.48490e+01    3.90480e-06

           Step           Time
       25115000    50230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46406e+03    1.81615e+04    1.24242e+04    1.16743e+03   -2.93757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52390e+03    1.03723e+05    2.80310e+05   -1.71608e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23020e+04   -1.73102e+06    3.47681e+05   -1.38334e+06   -1.21558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.11289e+02    2.46679e+01    3.85580e-06

           Step           Time
       25120000    50240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45292e+03    1.80577e+04    1.26416e+04    1.14369e+03   -2.96090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59233e+03    1.04048e+05    2.79729e+05   -1.71663e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21153e+04   -1.73051e+06    3.47995e+05   -1.38252e+06   -1.21557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.11425e+02    6.59781e+01    3.67252e-06

           Step           Time
       25125000    50250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68588e+03    1.79739e+04    1.24407e+04    1.07565e+03   -2.93158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37945e+03    1.03614e+05    2.78150e+05   -1.71704e+04   -2.14570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19636e+04   -1.72852e+06    3.47724e+05   -1.38079e+06   -1.21559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.11526e+02   -1.11671e+02    4.08637e-06

           Step           Time
       25130000    50260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55917e+03    1.84951e+04    1.24024e+04    1.08936e+03   -2.93223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37059e+03    1.04043e+05    2.76637e+05   -1.71622e+04   -2.14710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21112e+04   -1.73049e+06    3.48290e+05   -1.38220e+06   -1.21556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11325e+02   -1.32838e+02    3.81551e-06

           Step           Time
       25135000    50270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45789e+03    1.87060e+04    1.24961e+04    1.02268e+03   -2.94897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53998e+03    1.04101e+05    2.77675e+05   -1.71512e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20258e+04   -1.73034e+06    3.49783e+05   -1.38056e+06   -1.21549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13917e+02   -2.11054e+02   -3.25690e+01    3.99165e-06

           Step           Time
       25140000    50280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54886e+03    1.85008e+04    1.24143e+04    1.16491e+03   -2.98870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53190e+03    1.03970e+05    2.80299e+05   -1.72004e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21902e+04   -1.72867e+06    3.49564e+05   -1.37910e+06   -1.21544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.12266e+02    7.27596e+01    3.83077e-06

           Step           Time
       25145000    50290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50986e+03    1.82850e+04    1.24911e+04    1.12346e+03   -2.97716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59454e+03    1.03919e+05    2.77673e+05   -1.71324e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22507e+04   -1.72901e+06    3.47541e+05   -1.38147e+06   -1.21543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.10591e+02    3.62529e+00    3.85089e-06

           Step           Time
       25150000    50300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65796e+03    1.83191e+04    1.24739e+04    1.03700e+03   -2.92574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49478e+03    1.04163e+05    2.77756e+05   -1.71756e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22028e+04   -1.73043e+06    3.49600e+05   -1.38083e+06   -1.21540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.11654e+02   -7.56552e+01    3.79021e-06

           Step           Time
       25155000    50310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46723e+03    1.79381e+04    1.26123e+04    1.15531e+03   -2.94512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50805e+03    1.04201e+05    2.80050e+05   -1.71816e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21370e+04   -1.73102e+06    3.49700e+05   -1.38132e+06   -1.21539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.11803e+02    2.25288e+01    3.95642e-06

           Step           Time
       25160000    50320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57559e+03    1.82278e+04    1.25468e+04    1.08770e+03   -2.92592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49577e+03    1.04473e+05    2.79904e+05   -1.71214e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20529e+04   -1.72897e+06    3.50172e+05   -1.37880e+06   -1.21535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14266e+02   -2.10323e+02   -3.92049e+01    3.95656e-06

           Step           Time
       25165000    50330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49787e+03    1.83899e+04    1.25986e+04    1.09477e+03   -2.96036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58549e+03    1.04267e+05    2.74887e+05   -1.71235e+04   -2.14289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21046e+04   -1.72755e+06    3.47639e+05   -1.37991e+06   -1.21530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11992e+02   -2.10373e+02   -1.30272e+02    3.80733e-06

           Step           Time
       25170000    50340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47957e+03    1.85301e+04    1.25843e+04    1.05532e+03   -2.98755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56652e+03    1.03822e+05    2.80171e+05   -1.71818e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21609e+04   -1.72948e+06    3.48191e+05   -1.38129e+06   -1.21523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11807e+02    5.09340e+01    3.91020e-06

           Step           Time
       25175000    50350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69598e+03    1.79487e+04    1.26362e+04    1.04384e+03   -2.95514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50818e+03    1.04130e+05    2.80555e+05   -1.71578e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22108e+04   -1.72965e+06    3.47315e+05   -1.38233e+06   -1.21525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11702e+02   -2.11216e+02    6.14778e+00    3.85663e-06

           Step           Time
       25180000    50360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55392e+03    1.83407e+04    1.22895e+04    1.16819e+03   -2.82343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47690e+03    1.03932e+05    2.79175e+05   -1.71552e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21483e+04   -1.72876e+06    3.49202e+05   -1.37956e+06   -1.21525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11152e+02    1.42903e+01    3.88374e-06

           Step           Time
       25185000    50370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45649e+03    1.82149e+04    1.23852e+04    1.06396e+03   -2.84245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55808e+03    1.04155e+05    2.80188e+05   -1.72021e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.73068e+06    3.49603e+05   -1.38108e+06   -1.21519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.12308e+02    2.60645e+01    3.95599e-06

           Step           Time
       25190000    50380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62100e+03    1.81849e+04    1.25587e+04    1.06398e+03   -2.88412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54545e+03    1.04340e+05    2.80585e+05   -1.71812e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21680e+04   -1.73058e+06    3.49919e+05   -1.38066e+06   -1.21516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.11793e+02    9.69738e+01    3.87849e-06

           Step           Time
       25195000    50390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30897e+03    1.82639e+04    1.23440e+04    1.04267e+03   -2.80187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59148e+03    1.04128e+05    2.79050e+05   -1.71667e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20620e+04   -1.73103e+06    3.48266e+05   -1.38276e+06   -1.21518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.11435e+02    1.40165e+01    3.91250e-06

           Step           Time
       25200000    50400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64304e+03    1.82756e+04    1.24401e+04    1.12025e+03   -2.88265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50748e+03    1.04489e+05    2.79383e+05   -1.71692e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20392e+04   -1.73142e+06    3.49431e+05   -1.38199e+06   -1.21514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11496e+02   -5.60314e+00    3.84118e-06

           Step           Time
       25205000    50410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49066e+03    1.79957e+04    1.24319e+04    1.03933e+03   -2.91847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46941e+03    1.04637e+05    2.79340e+05   -1.71465e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20788e+04   -1.73204e+06    3.48694e+05   -1.38335e+06   -1.21514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.10938e+02   -3.18923e+01    3.88020e-06

           Step           Time
       25210000    50420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65128e+03    1.80704e+04    1.24043e+04    1.11439e+03   -2.98393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42654e+03    1.03749e+05    2.81618e+05   -1.71318e+04   -2.15273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21797e+04   -1.73164e+06    3.47658e+05   -1.38398e+06   -1.21511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.10578e+02   -4.25429e+00    3.80708e-06

           Step           Time
       25215000    50430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45400e+03    1.82244e+04    1.24985e+04    1.08443e+03   -2.85134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41456e+03    1.04301e+05    2.79851e+05   -1.71968e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20204e+04   -1.73162e+06    3.49036e+05   -1.38259e+06   -1.21506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.12175e+02    8.82942e+00    3.92693e-06

           Step           Time
       25220000    50440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80150e+03    1.84742e+04    1.24014e+04    1.10626e+03   -2.87996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40045e+03    1.04115e+05    2.80925e+05   -1.71440e+04   -2.15016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21285e+04   -1.72883e+06    3.49525e+05   -1.37931e+06   -1.21496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.10877e+02    2.88342e+01    3.76807e-06

           Step           Time
       25225000    50450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84440e+03    1.81374e+04    1.25649e+04    1.06124e+03   -2.88322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35515e+03    1.04073e+05    2.75692e+05   -1.71102e+04   -2.14489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23739e+04   -1.72878e+06    3.47436e+05   -1.38134e+06   -1.21493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11811e+02   -2.10047e+02   -2.52965e+02    3.82329e-06

           Step           Time
       25230000    50460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52571e+03    1.83578e+04    1.24456e+04    1.13445e+03   -2.93528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57400e+03    1.03832e+05    2.79641e+05   -1.71749e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21453e+04   -1.73150e+06    3.49490e+05   -1.38201e+06   -1.21495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.11636e+02    3.81105e+01    3.89823e-06

           Step           Time
       25235000    50470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46730e+03    1.85014e+04    1.24185e+04    1.15953e+03   -2.83281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46952e+03    1.04316e+05    2.78622e+05   -1.71910e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20229e+04   -1.73016e+06    3.50594e+05   -1.37957e+06   -1.21491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14644e+02   -2.12034e+02   -9.15305e+00    3.92602e-06

           Step           Time
       25240000    50480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40937e+03    1.82025e+04    1.24338e+04    1.03037e+03   -2.83687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57743e+03    1.04241e+05    2.79932e+05   -1.71935e+04   -2.15289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19703e+04   -1.73313e+06    3.47920e+05   -1.38521e+06   -1.21484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.12095e+02    1.92878e+01    3.84960e-06

           Step           Time
       25245000    50490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35495e+03    1.82149e+04    1.24362e+04    1.16983e+03   -2.91317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50938e+03    1.04240e+05    2.81551e+05   -1.71437e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22780e+04   -1.72966e+06    3.48267e+05   -1.38140e+06   -1.21481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.10869e+02    4.94786e+01    3.89879e-06

           Step           Time
       25250000    50500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43781e+03    1.84361e+04    1.26076e+04    1.13105e+03   -2.91956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49993e+03    1.04729e+05    2.77218e+05   -1.71703e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20238e+04   -1.72856e+06    3.49618e+05   -1.37894e+06   -1.21479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.11525e+02   -2.38899e+01    3.84898e-06

           Step           Time
       25255000    50510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33291e+03    1.82203e+04    1.25469e+04    1.18905e+03   -2.92104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59844e+03    1.04425e+05    2.77893e+05   -1.71237e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19971e+04   -1.72903e+06    3.49112e+05   -1.37992e+06   -1.21479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.10378e+02   -6.59297e+01    3.86021e-06

           Step           Time
       25260000    50520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75284e+03    1.80811e+04    1.25289e+04    1.15965e+03   -2.90291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53379e+03    1.04205e+05    2.79517e+05   -1.71702e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22927e+04   -1.72990e+06    3.48681e+05   -1.38122e+06   -1.21476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11521e+02    2.97447e+01    3.78387e-06

           Step           Time
       25265000    50530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48593e+03    1.83176e+04    1.24769e+04    1.08733e+03   -2.93710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59619e+03    1.04584e+05    2.81158e+05   -1.71530e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21506e+04   -1.73002e+06    3.49689e+05   -1.38033e+06   -1.21469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.11098e+02    4.71600e+01    3.73778e-06

           Step           Time
       25270000    50540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73408e+03    1.83012e+04    1.25539e+04    1.03111e+03   -2.95808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37190e+03    1.03553e+05    2.80751e+05   -1.71584e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22416e+04   -1.72954e+06    3.48051e+05   -1.38149e+06   -1.21469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.11231e+02    6.38668e+00    3.84062e-06

           Step           Time
       25275000    50550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52926e+03    1.81473e+04    1.22097e+04    1.06660e+03   -2.88632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57663e+03    1.03932e+05    2.77343e+05   -1.71981e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22062e+04   -1.72923e+06    3.47901e+05   -1.38133e+06   -1.21465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.12209e+02   -3.69084e+01    3.72303e-06

           Step           Time
       25280000    50560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50494e+03    1.84208e+04    1.24090e+04    1.15960e+03   -2.86760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42403e+03    1.04058e+05    2.77872e+05   -1.71592e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21297e+04   -1.72930e+06    3.48705e+05   -1.38060e+06   -1.21460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11252e+02   -8.76239e+01    3.71408e-06

           Step           Time
       25285000    50570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80443e+03    1.79409e+04    1.25325e+04    1.14579e+03   -2.94181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46561e+03    1.03877e+05    2.80445e+05   -1.71257e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22368e+04   -1.72925e+06    3.48778e+05   -1.38047e+06   -1.21456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.10427e+02   -2.74808e+01    3.68970e-06

           Step           Time
       25290000    50580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22869e+03    1.85911e+04    1.26050e+04    1.14605e+03   -2.92468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50159e+03    1.04076e+05    2.77611e+05   -1.71821e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19942e+04   -1.72928e+06    3.50876e+05   -1.37840e+06   -1.21458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14898e+02   -2.11814e+02    1.65085e+00    3.99954e-06

           Step           Time
       25295000    50590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50880e+03    1.86007e+04    1.26640e+04    1.10824e+03   -2.91652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66060e+03    1.04170e+05    2.79422e+05   -1.71434e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21069e+04   -1.72824e+06    3.49505e+05   -1.37873e+06   -1.21452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.10862e+02    3.73031e+01    3.81324e-06

           Step           Time
       25300000    50600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76230e+03    1.83471e+04    1.24914e+04    1.16804e+03   -2.83817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38191e+03    1.03930e+05    2.78710e+05   -1.71591e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19770e+04   -1.72879e+06    3.50326e+05   -1.37846e+06   -1.21450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14404e+02   -2.11248e+02   -5.57316e+01    3.77161e-06

           Step           Time
       25305000    50610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27867e+03    1.81546e+04    1.23930e+04    1.08946e+03   -2.97306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61699e+03    1.04155e+05    2.78848e+05   -1.71717e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21047e+04   -1.72890e+06    3.48753e+05   -1.38014e+06   -1.21452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.11557e+02    1.35754e+00    3.74548e-06

           Step           Time
       25310000    50620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64298e+03    1.82265e+04    1.24587e+04    1.07765e+03   -3.02962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62415e+03    1.04373e+05    2.79964e+05   -1.71463e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21149e+04   -1.72747e+06    3.48264e+05   -1.37921e+06   -1.21447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.10933e+02    6.71008e+01    3.77479e-06

           Step           Time
       25315000    50630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47952e+03    1.83410e+04    1.25803e+04    1.06624e+03   -2.91536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52546e+03    1.04590e+05    2.79102e+05   -1.71927e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22400e+04   -1.73047e+06    3.48625e+05   -1.38184e+06   -1.21443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.12075e+02    2.45966e+01    3.88419e-06

           Step           Time
       25320000    50640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89837e+03    1.79249e+04    1.24362e+04    1.08835e+03   -2.86197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55779e+03    1.04396e+05    2.79907e+05   -1.71982e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22408e+04   -1.73062e+06    3.47819e+05   -1.38280e+06   -1.21440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.12210e+02   -2.39216e+01    3.79035e-06

           Step           Time
       25325000    50650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59774e+03    1.88113e+04    1.25305e+04    1.02840e+03   -2.95212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53477e+03    1.03718e+05    2.78244e+05   -1.71460e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20949e+04   -1.72915e+06    3.48349e+05   -1.38080e+06   -1.21435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.10927e+02    6.96249e-01    3.71639e-06

           Step           Time
       25330000    50660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49123e+03    1.82823e+04    1.24297e+04    1.06411e+03   -2.97537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41311e+03    1.04055e+05    2.82301e+05   -1.72035e+04   -2.15485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21452e+04   -1.73284e+06    3.47862e+05   -1.38498e+06   -1.21432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.12342e+02    9.12860e+01    3.75124e-06

           Step           Time
       25335000    50670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44229e+03    1.84372e+04    1.26407e+04    1.07034e+03   -3.02471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60749e+03    1.04321e+05    2.81799e+05   -1.71589e+04   -2.15443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22286e+04   -1.73207e+06    3.48274e+05   -1.38379e+06   -1.21426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.11244e+02    9.70694e+01    3.71379e-06

           Step           Time
       25340000    50680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62440e+03    1.84124e+04    1.24506e+04    1.09071e+03   -2.97910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43984e+03    1.04375e+05    2.78613e+05   -1.71692e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22298e+04   -1.72905e+06    3.49495e+05   -1.37956e+06   -1.21431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.11496e+02   -2.33904e+01    3.77797e-06

           Step           Time
       25345000    50690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56417e+03    1.83919e+04    1.25006e+04    1.09343e+03   -2.89552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46294e+03    1.04442e+05    2.81243e+05   -1.71515e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20636e+04   -1.72976e+06    3.50224e+05   -1.37953e+06   -1.21427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14312e+02   -2.11062e+02    8.95011e+01    3.79588e-06

           Step           Time
       25350000    50700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34830e+03    1.80767e+04    1.25798e+04    1.14796e+03   -2.99543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59629e+03    1.04501e+05    2.78489e+05   -1.71445e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21372e+04   -1.72910e+06    3.47338e+05   -1.38176e+06   -1.21421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.10889e+02   -1.29569e+00    3.79127e-06

           Step           Time
       25355000    50710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40880e+03    1.85388e+04    1.27165e+04    1.12702e+03   -2.91096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54082e+03    1.03894e+05    2.79894e+05   -1.71780e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20478e+04   -1.73018e+06    3.49718e+05   -1.38046e+06   -1.21420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.11714e+02    3.97317e+01    3.85706e-06

           Step           Time
       25360000    50720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66796e+03    1.84677e+04    1.25221e+04    1.07962e+03   -2.99726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50824e+03    1.04264e+05    2.79876e+05   -1.71827e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.72835e+06    3.48677e+05   -1.37968e+06   -1.21415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.11829e+02    6.91032e+01    3.83988e-06

           Step           Time
       25365000    50730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49546e+03    1.79769e+04    1.23490e+04    1.09621e+03   -2.90954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58748e+03    1.04231e+05    2.76550e+05   -1.71706e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22457e+04   -1.72993e+06    3.46965e+05   -1.38296e+06   -1.21410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11388e+02   -2.11531e+02   -4.59783e+01    3.85622e-06

           Step           Time
       25370000    50740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62889e+03    1.82823e+04    1.24307e+04    1.15413e+03   -2.88706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55636e+03    1.04358e+05    2.75757e+05   -1.71165e+04   -2.14502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20228e+04   -1.72883e+06    3.48145e+05   -1.38069e+06   -1.21403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10202e+02   -1.18631e+02    3.68428e-06

           Step           Time
       25375000    50750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64003e+03    1.83529e+04    1.25461e+04    1.17417e+03   -2.84402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53687e+03    1.04534e+05    2.81645e+05   -1.72406e+04   -2.15497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19551e+04   -1.73267e+06    3.50657e+05   -1.38201e+06   -1.21404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14701e+02   -2.13256e+02    1.63055e+02    3.79997e-06

           Step           Time
       25380000    50760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56685e+03    1.84922e+04    1.25377e+04    1.08414e+03   -2.97460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57991e+03    1.04361e+05    2.77552e+05   -1.71462e+04   -2.14558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21998e+04   -1.72733e+06    3.45907e+05   -1.38142e+06   -1.21400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10438e+02   -2.10932e+02    2.80628e+01    3.75577e-06

           Step           Time
       25385000    50770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76266e+03    1.79069e+04    1.25066e+04    1.14770e+03   -2.81488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46908e+03    1.03804e+05    2.78962e+05   -1.71733e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19971e+04   -1.73052e+06    3.48424e+05   -1.38209e+06   -1.21404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11598e+02   -3.40364e+01    3.91177e-06

           Step           Time
       25390000    50780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59777e+03    1.82160e+04    1.26453e+04    1.16715e+03   -2.74755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41409e+03    1.04280e+05    2.78753e+05   -1.71805e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19524e+04   -1.72992e+06    3.48319e+05   -1.38160e+06   -1.21394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.11774e+02   -4.62887e+01    3.74069e-06

           Step           Time
       25395000    50790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52901e+03    1.82058e+04    1.24889e+04    1.08855e+03   -2.85058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50371e+03    1.04571e+05    2.78624e+05   -1.71624e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.73005e+06    3.48268e+05   -1.38178e+06   -1.21392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.11329e+02   -6.22440e+01    3.71258e-06

           Step           Time
       25400000    50800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55823e+03    1.77216e+04    1.24836e+04    1.03810e+03   -2.93426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48965e+03    1.04271e+05    2.79072e+05   -1.71375e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23018e+04   -1.72969e+06    3.47323e+05   -1.38237e+06   -1.21389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11709e+02   -2.10717e+02   -6.64979e+01    3.70275e-06

           Step           Time
       25405000    50810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51792e+03    1.81226e+04    1.26578e+04    1.11306e+03   -2.98588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53850e+03    1.04898e+05    2.80037e+05   -1.71656e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20705e+04   -1.73053e+06    3.50097e+05   -1.38043e+06   -1.21387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14199e+02   -2.11409e+02    3.74039e+01    3.82759e-06

           Step           Time
       25410000    50820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50565e+03    1.83186e+04    1.25245e+04    1.15616e+03   -2.93167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40619e+03    1.04308e+05    2.81881e+05   -1.71907e+04   -2.15336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20854e+04   -1.73130e+06    3.46785e+05   -1.38452e+06   -1.21381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11226e+02   -2.12025e+02    9.77800e+01    3.75895e-06

           Step           Time
       25415000    50830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40736e+03    1.82141e+04    1.25446e+04    1.04951e+03   -2.94594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61625e+03    1.03997e+05    2.78687e+05   -1.71814e+04   -2.14560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21772e+04   -1.72704e+06    3.48968e+05   -1.37807e+06   -1.21384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.11797e+02    1.01296e+02    4.05408e-06

           Step           Time
       25420000    50840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52482e+03    1.85014e+04    1.25240e+04    1.12142e+03   -2.89227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53553e+03    1.04315e+05    2.78232e+05   -1.71329e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20702e+04   -1.72897e+06    3.49293e+05   -1.37968e+06   -1.21376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10605e+02   -3.21883e+01    3.86595e-06

           Step           Time
       25425000    50850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36733e+03    1.83512e+04    1.24349e+04    1.04835e+03   -2.84788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49411e+03    1.04215e+05    2.79737e+05   -1.71399e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21991e+04   -1.73086e+06    3.47968e+05   -1.38289e+06   -1.21373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.10776e+02    2.96851e+01    3.75316e-06

           Step           Time
       25430000    50860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70327e+03    1.82035e+04    1.26217e+04    1.13567e+03   -2.98702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38475e+03    1.04224e+05    2.79889e+05   -1.71814e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18711e+04   -1.72977e+06    3.48536e+05   -1.38123e+06   -1.21372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.11798e+02   -1.40463e+01    3.86387e-06

           Step           Time
       25435000    50870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50050e+03    1.84887e+04    1.24333e+04    1.08657e+03   -2.89721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40052e+03    1.04176e+05    2.76968e+05   -1.71307e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21831e+04   -1.72963e+06    3.50526e+05   -1.37910e+06   -1.21371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14584e+02   -2.10550e+02   -1.37515e+02    3.85331e-06

           Step           Time
       25440000    50880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57159e+03    1.83439e+04    1.24905e+04    1.14070e+03   -2.88889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49883e+03    1.04059e+05    2.79404e+05   -1.71627e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20429e+04   -1.73235e+06    3.49707e+05   -1.38264e+06   -1.21368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.11337e+02   -2.57582e+01    3.83196e-06

           Step           Time
       25445000    50890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52386e+03    1.83138e+04    1.25265e+04    1.10738e+03   -2.88795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50788e+03    1.03783e+05    2.78803e+05   -1.71267e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21047e+04   -1.72968e+06    3.48644e+05   -1.38104e+06   -1.21365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10452e+02   -3.49869e+01    3.74386e-06

           Step           Time
       25450000    50900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80848e+03    1.85090e+04    1.25368e+04    1.18492e+03   -2.89538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30267e+03    1.03970e+05    2.78026e+05   -1.71781e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21225e+04   -1.73024e+06    3.48621e+05   -1.38162e+06   -1.21359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11716e+02   -4.78219e+01    3.75868e-06

           Step           Time
       25455000    50910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76239e+03    1.83109e+04    1.23590e+04    1.07793e+03   -2.78915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44784e+03    1.03940e+05    2.79248e+05   -1.71754e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20782e+04   -1.73054e+06    3.49178e+05   -1.38137e+06   -1.21360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11648e+02   -4.49140e+01    3.96337e-06

           Step           Time
       25460000    50920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59762e+03    1.78646e+04    1.25578e+04    1.13326e+03   -2.87975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54928e+03    1.04374e+05    2.79419e+05   -1.71438e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21527e+04   -1.72873e+06    3.46438e+05   -1.38229e+06   -1.21357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10915e+02   -2.10873e+02   -1.11784e+01    3.73609e-06

           Step           Time
       25465000    50930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57777e+03    1.80653e+04    1.24093e+04    1.07148e+03   -2.83541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45536e+03    1.03725e+05    2.79161e+05   -1.71386e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22259e+04   -1.72931e+06    3.47519e+05   -1.38179e+06   -1.21357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11884e+02   -2.10746e+02    2.88371e+01    3.83626e-06

           Step           Time
       25470000    50940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69835e+03    1.82241e+04    1.23710e+04    1.07645e+03   -2.91876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47683e+03    1.04144e+05    2.79710e+05   -1.71515e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20894e+04   -1.73173e+06    3.49254e+05   -1.38248e+06   -1.21353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.11062e+02   -5.46328e+00    3.86962e-06

           Step           Time
       25475000    50950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74592e+03    1.80116e+04    1.24158e+04    1.09727e+03   -2.84816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38876e+03    1.04083e+05    2.78288e+05   -1.71197e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18970e+04   -1.72944e+06    3.47602e+05   -1.38184e+06   -1.21349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11960e+02   -2.10281e+02   -8.14379e+01    3.79715e-06

           Step           Time
       25480000    50960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64490e+03    1.85607e+04    1.24674e+04    1.16787e+03   -2.77493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51743e+03    1.03893e+05    2.77467e+05   -1.71636e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22297e+04   -1.72771e+06    3.51303e+05   -1.37641e+06   -1.21344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15281e+02   -2.11358e+02   -4.53563e+00    3.81394e-06

           Step           Time
       25485000    50970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28135e+03    1.85997e+04    1.25700e+04    1.04682e+03   -2.92390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51094e+03    1.04024e+05    2.77747e+05   -1.71888e+04   -2.14646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.72869e+06    3.49298e+05   -1.37939e+06   -1.21339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.11978e+02    3.17331e+01    3.86173e-06

           Step           Time
       25490000    50980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41880e+03    1.79901e+04    1.25589e+04    1.07626e+03   -2.93202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59262e+03    1.03996e+05    2.79834e+05   -1.71862e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21131e+04   -1.73015e+06    3.47896e+05   -1.38225e+06   -1.21337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12223e+02   -2.11916e+02    8.18471e+01    3.87228e-06

           Step           Time
       25495000    50990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41878e+03    1.84420e+04    1.25985e+04    1.13474e+03   -2.91281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47526e+03    1.03679e+05    2.79482e+05   -1.71556e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22321e+04   -1.73099e+06    3.47327e+05   -1.38366e+06   -1.21332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11712e+02   -2.11163e+02   -7.43033e+01    3.73189e-06

           Step           Time
       25500000    51000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62854e+03    1.86110e+04    1.24673e+04    1.15655e+03   -2.91258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48249e+03    1.03605e+05    2.78394e+05   -1.71593e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20430e+04   -1.72905e+06    3.50260e+05   -1.37879e+06   -1.21330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14345e+02   -2.11254e+02   -6.02517e-01    3.79378e-06

           Step           Time
       25505000    51010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59706e+03    1.82917e+04    1.24803e+04    1.12321e+03   -2.91447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49728e+03    1.03810e+05    2.81393e+05   -1.71786e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19717e+04   -1.73004e+06    3.49106e+05   -1.38093e+06   -1.21327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11728e+02    9.75912e+01    3.85452e-06

           Step           Time
       25510000    51020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42754e+03    1.84117e+04    1.24521e+04    1.10272e+03   -2.93065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62212e+03    1.04092e+05    2.79172e+05   -1.71756e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21013e+04   -1.72889e+06    3.48418e+05   -1.38047e+06   -1.21316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.11655e+02    1.06843e+02    3.78604e-06

           Step           Time
       25515000    51030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41162e+03    1.79607e+04    1.24119e+04    1.10020e+03   -2.99270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55205e+03    1.04469e+05    2.76177e+05   -1.71196e+04   -2.14503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20453e+04   -1.72901e+06    3.47372e+05   -1.38164e+06   -1.21316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11753e+02   -2.10278e+02   -1.22416e+02    3.95181e-06

           Step           Time
       25520000    51040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50037e+03    1.84967e+04    1.24483e+04    9.79001e+02   -2.88075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45087e+03    1.03738e+05    2.80449e+05   -1.72126e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22193e+04   -1.73180e+06    3.47571e+05   -1.38423e+06   -1.21311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.12565e+02    2.71581e+01    3.84645e-06

           Step           Time
       25525000    51050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69480e+03    1.85611e+04    1.25052e+04    1.11912e+03   -3.01022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52058e+03    1.03799e+05    2.79334e+05   -1.71825e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21808e+04   -1.72804e+06    3.49731e+05   -1.37831e+06   -1.21309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.11824e+02   -2.64888e+01    3.85518e-06

           Step           Time
       25530000    51060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66265e+03    1.81893e+04    1.25435e+04    1.18082e+03   -2.85078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46855e+03    1.03939e+05    2.77367e+05   -1.71556e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20536e+04   -1.73050e+06    3.48718e+05   -1.38178e+06   -1.21310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.11161e+02   -1.14437e+02    3.86761e-06

           Step           Time
       25535000    51070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66166e+03    1.83767e+04    1.23918e+04    9.76559e+02   -2.93153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41166e+03    1.03699e+05    2.78833e+05   -1.71519e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20396e+04   -1.73017e+06    3.46233e+05   -1.38394e+06   -1.21301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.11070e+02   -1.16019e+02    3.78163e-06

           Step           Time
       25540000    51080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52497e+03    1.84116e+04    1.25270e+04    1.05288e+03   -2.93035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57245e+03    1.03804e+05    2.81290e+05   -1.71586e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20703e+04   -1.72953e+06    3.48863e+05   -1.38067e+06   -1.21300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11236e+02    1.51014e+02    3.84694e-06

           Step           Time
       25545000    51090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37476e+03    1.79108e+04    1.26718e+04    1.14052e+03   -2.97947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59193e+03    1.04414e+05    2.79182e+05   -1.71701e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23169e+04   -1.72800e+06    3.46939e+05   -1.38106e+06   -1.21298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11364e+02   -2.11520e+02    6.01102e+01    3.72637e-06

           Step           Time
       25550000    51100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72619e+03    1.83320e+04    1.25070e+04    1.05978e+03   -2.87833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46748e+03    1.04017e+05    2.80438e+05   -1.71645e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20488e+04   -1.72946e+06    3.47674e+05   -1.38179e+06   -1.21294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.11380e+02    2.98273e+01    3.75216e-06

           Step           Time
       25555000    51110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59026e+03    1.83319e+04    1.25172e+04    1.17960e+03   -2.98143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63773e+03    1.04827e+05    2.78292e+05   -1.71920e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22536e+04   -1.72854e+06    3.50978e+05   -1.37756e+06   -1.21291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14989e+02   -2.12057e+02    3.03159e+00    3.94911e-06

           Step           Time
       25560000    51120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60183e+03    1.86165e+04    1.24195e+04    1.10920e+03   -3.03356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48873e+03    1.04306e+05    2.78122e+05   -1.71243e+04   -2.14561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20616e+04   -1.72704e+06    3.50775e+05   -1.37627e+06   -1.21289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14807e+02   -2.10392e+02   -6.95630e+01    3.75317e-06

           Step           Time
       25565000    51130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36949e+03    1.88028e+04    1.26034e+04    1.06646e+03   -2.80907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54475e+03    1.04180e+05    2.78299e+05   -1.71222e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21625e+04   -1.72852e+06    3.49485e+05   -1.37904e+06   -1.21283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.10343e+02   -3.86276e+01    4.07426e-06

           Step           Time
       25570000    51140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36997e+03    1.85444e+04    1.23822e+04    1.02707e+03   -2.89455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63841e+03    1.04096e+05    2.79471e+05   -1.71342e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23304e+04   -1.73068e+06    3.48561e+05   -1.38211e+06   -1.21278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.10636e+02    2.23177e+01    3.79233e-06

           Step           Time
       25575000    51150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42829e+03    1.81995e+04    1.25170e+04    1.11006e+03   -2.84302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65979e+03    1.04247e+05    2.78248e+05   -1.72057e+04   -2.14661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20336e+04   -1.72821e+06    3.48192e+05   -1.38002e+06   -1.21276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.12396e+02    6.93906e+01    3.75524e-06

           Step           Time
       25580000    51160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55962e+03    1.80787e+04    1.25959e+04    1.12487e+03   -2.87397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53576e+03    1.04069e+05    2.78736e+05   -1.71728e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20945e+04   -1.73108e+06    3.45554e+05   -1.38552e+06   -1.21271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10121e+02   -2.11586e+02    2.10124e+00    3.82648e-06

           Step           Time
       25585000    51170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45542e+03    1.83548e+04    1.25450e+04    1.10960e+03   -2.90413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52532e+03    1.04316e+05    2.81144e+05   -1.71652e+04   -2.15378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20626e+04   -1.73233e+06    3.48663e+05   -1.38367e+06   -1.21272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11398e+02    2.62035e+01    3.90620e-06

           Step           Time
       25590000    51180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66212e+03    1.83043e+04    1.23701e+04    1.07264e+03   -2.90761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63586e+03    1.04195e+05    2.79342e+05   -1.71266e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20899e+04   -1.72809e+06    3.50278e+05   -1.37782e+06   -1.21266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14361e+02   -2.10450e+02    1.08113e+02    3.90328e-06

           Step           Time
       25595000    51190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54108e+03    1.83416e+04    1.25694e+04    1.10128e+03   -2.95713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55689e+03    1.03807e+05    2.80877e+05   -1.71371e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20607e+04   -1.72989e+06    3.50348e+05   -1.37954e+06   -1.21263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14424e+02   -2.10709e+02    1.22033e+02    3.93002e-06

           Step           Time
       25600000    51200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45496e+03    1.81523e+04    1.22457e+04    1.08214e+03   -2.81824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53433e+03    1.04381e+05    2.82099e+05   -1.71904e+04   -2.15371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21874e+04   -1.73158e+06    3.48309e+05   -1.38327e+06   -1.21251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.12018e+02    9.93648e+01    3.85361e-06

           Step           Time
       25605000    51210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44316e+03    1.80720e+04    1.24320e+04    1.00742e+03   -2.96996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55712e+03    1.04074e+05    2.78085e+05   -1.71565e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20363e+04   -1.73285e+06    3.48688e+05   -1.38416e+06   -1.21254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.11186e+02   -3.32395e+01    3.95563e-06

           Step           Time
       25610000    51220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25558e+03    1.85406e+04    1.24268e+04    1.11427e+03   -2.87984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50793e+03    1.04066e+05    2.80127e+05   -1.71467e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20122e+04   -1.72932e+06    3.48035e+05   -1.38128e+06   -1.21248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.10945e+02    1.76718e+01    3.95737e-06

           Step           Time
       25615000    51230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56006e+03    1.82315e+04    1.23599e+04    1.03571e+03   -2.98486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54003e+03    1.04237e+05    2.80027e+05   -1.71772e+04   -2.15179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21699e+04   -1.73179e+06    3.48482e+05   -1.38331e+06   -1.21242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11693e+02    7.61226e+00    3.92541e-06

           Step           Time
       25620000    51240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64209e+03    1.86624e+04    1.23517e+04    1.07939e+03   -2.97022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56740e+03    1.04145e+05    2.76618e+05   -1.71372e+04   -2.14523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20995e+04   -1.72817e+06    3.48815e+05   -1.37936e+06   -1.21239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.10710e+02   -6.77949e+01    3.88670e-06

           Step           Time
       25625000    51250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74607e+03    1.79496e+04    1.24481e+04    1.10617e+03   -2.99459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48525e+03    1.04606e+05    2.77172e+05   -1.71599e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20752e+04   -1.73060e+06    3.47322e+05   -1.38328e+06   -1.21238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11708e+02   -2.11268e+02   -1.03390e+02    3.82881e-06

           Step           Time
       25630000    51260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48648e+03    1.83183e+04    1.24426e+04    1.07012e+03   -3.00137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57217e+03    1.04250e+05    2.80869e+05   -1.72085e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20798e+04   -1.73124e+06    3.47988e+05   -1.38325e+06   -1.21236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12306e+02   -2.12465e+02    8.14103e+01    3.81256e-06

           Step           Time
       25635000    51270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51110e+03    1.81097e+04    1.26368e+04    1.03201e+03   -2.96797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60592e+03    1.04577e+05    2.79556e+05   -1.71484e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21340e+04   -1.72992e+06    3.48901e+05   -1.38102e+06   -1.21231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10984e+02    4.15356e+01    3.75013e-06

           Step           Time
       25640000    51280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51549e+03    1.83360e+04    1.25592e+04    1.19866e+03   -2.91359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58747e+03    1.04279e+05    2.77507e+05   -1.71563e+04   -2.14500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21528e+04   -1.72693e+06    3.49265e+05   -1.37767e+06   -1.21230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.11181e+02    2.62168e+01    3.79591e-06

           Step           Time
       25645000    51290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53538e+03    1.80967e+04    1.24309e+04    1.10552e+03   -2.90997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49586e+03    1.03805e+05    2.79900e+05   -1.71615e+04   -2.15429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19691e+04   -1.73502e+06    3.47109e+05   -1.38791e+06   -1.21228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11517e+02   -2.11307e+02   -3.06086e+01    4.00081e-06

           Step           Time
       25650000    51300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40491e+03    1.83603e+04    1.23700e+04    1.09115e+03   -2.99268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55178e+03    1.04518e+05    2.79706e+05   -1.71610e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19332e+04   -1.73176e+06    3.49177e+05   -1.38258e+06   -1.21223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11295e+02    5.62968e+00    3.89226e-06

           Step           Time
       25655000    51310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35876e+03    1.87953e+04    1.23872e+04    1.02826e+03   -2.83484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60138e+03    1.03779e+05    2.77330e+05   -1.71537e+04   -2.14464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21541e+04   -1.72720e+06    3.48838e+05   -1.37836e+06   -1.21219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11115e+02   -1.95823e+01    3.90702e-06

           Step           Time
       25660000    51320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66714e+03    1.84413e+04    1.26244e+04    1.10049e+03   -3.00711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42348e+03    1.04527e+05    2.82750e+05   -1.71795e+04   -2.15394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19947e+04   -1.73059e+06    3.48771e+05   -1.38182e+06   -1.21217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11751e+02    1.31729e+02    3.72444e-06

           Step           Time
       25665000    51330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81359e+03    1.79568e+04    1.25347e+04    1.10295e+03   -3.00825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40759e+03    1.04248e+05    2.78845e+05   -1.71804e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21937e+04   -1.73080e+06    3.49413e+05   -1.38138e+06   -1.21217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.11772e+02   -1.47037e+00    3.85785e-06

           Step           Time
       25670000    51340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85608e+03    1.79130e+04    1.26252e+04    1.09938e+03   -2.92274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40714e+03    1.04193e+05    2.79123e+05   -1.71610e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21194e+04   -1.72796e+06    3.48637e+05   -1.37932e+06   -1.21212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11294e+02    7.35343e+00    3.88421e-06

           Step           Time
       25675000    51350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34653e+03    1.84624e+04    1.24280e+04    1.12363e+03   -2.94712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50681e+03    1.04239e+05    2.78025e+05   -1.71471e+04   -2.14570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.72760e+06    3.47859e+05   -1.37974e+06   -1.21206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12190e+02   -2.10953e+02   -4.20203e+01    3.99068e-06

Writing checkpoint, step 25677500 at Thu Dec 14 00:59:24 2023


           Step           Time
       25680000    51360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38850e+03    1.83497e+04    1.23805e+04    1.12655e+03   -2.87515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55734e+03    1.04699e+05    2.77149e+05   -1.71347e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20456e+04   -1.72998e+06    3.48479e+05   -1.38150e+06   -1.21203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10649e+02   -1.30177e+02    3.90992e-06

           Step           Time
       25685000    51370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49659e+03    1.85011e+04    1.25734e+04    1.15102e+03   -2.98120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58456e+03    1.04269e+05    2.79040e+05   -1.71616e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21662e+04   -1.73020e+06    3.48123e+05   -1.38208e+06   -1.21199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11310e+02   -5.79191e+01    3.86574e-06

           Step           Time
       25690000    51380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52342e+03    1.82406e+04    1.24305e+04    1.07173e+03   -2.91326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57781e+03    1.04538e+05    2.78052e+05   -1.71465e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19834e+04   -1.73317e+06    3.49240e+05   -1.38393e+06   -1.21197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10938e+02   -1.24252e+02    3.79135e-06

           Step           Time
       25695000    51390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50887e+03    1.81980e+04    1.24268e+04    1.16362e+03   -2.91423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57535e+03    1.04773e+05    2.81239e+05   -1.71067e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19901e+04   -1.72662e+06    3.50216e+05   -1.37641e+06   -1.21193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14305e+02   -2.09963e+02    1.05836e+02    3.92527e-06

           Step           Time
       25700000    51400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37904e+03    1.79933e+04    1.24181e+04    1.10787e+03   -2.91409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60418e+03    1.04336e+05    2.79615e+05   -1.71593e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22416e+04   -1.73223e+06    3.48277e+05   -1.38395e+06   -1.21186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11253e+02   -1.66829e+01    3.86501e-06

           Step           Time
       25705000    51410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70669e+03    1.84873e+04    1.24951e+04    1.09237e+03   -2.90160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41567e+03    1.04244e+05    2.79214e+05   -1.71871e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21460e+04   -1.72705e+06    3.50968e+05   -1.37608e+06   -1.21186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14980e+02   -2.11938e+02   -1.43982e+01    3.84001e-06

           Step           Time
       25710000    51420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61101e+03    1.84439e+04    1.25597e+04    1.08422e+03   -3.04557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45685e+03    1.04152e+05    2.79747e+05   -1.71466e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21867e+04   -1.72892e+06    3.50429e+05   -1.37849e+06   -1.21185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14497e+02   -2.10941e+02   -1.39363e+01    3.97511e-06

           Step           Time
       25715000    51430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61381e+03    1.80528e+04    1.26076e+04    1.05020e+03   -2.92279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48650e+03    1.04774e+05    2.76094e+05   -1.71731e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20053e+04   -1.73085e+06    3.47225e+05   -1.38362e+06   -1.21183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11621e+02   -2.11592e+02   -1.84622e+02    4.04071e-06

           Step           Time
       25720000    51440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67132e+03    1.78848e+04    1.26816e+04    1.10065e+03   -3.03059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56886e+03    1.04490e+05    2.80258e+05   -1.71800e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19811e+04   -1.73101e+06    3.49082e+05   -1.38193e+06   -1.21175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11762e+02   -1.83686e+01    3.91935e-06

           Step           Time
       25725000    51450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55203e+03    1.77829e+04    1.25542e+04    1.10022e+03   -2.88654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44979e+03    1.03962e+05    2.79973e+05   -1.71174e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19770e+04   -1.73096e+06    3.47072e+05   -1.38388e+06   -1.21171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11484e+02   -2.10224e+02   -3.38803e+01    3.86788e-06

           Step           Time
       25730000    51460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34687e+03    1.79914e+04    1.26826e+04    1.13224e+03   -2.92859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58318e+03    1.04150e+05    2.80213e+05   -1.71983e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21353e+04   -1.72932e+06    3.48106e+05   -1.38122e+06   -1.21170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.12215e+02    1.45925e+02    4.07926e-06

           Step           Time
       25735000    51470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56690e+03    1.83155e+04    1.25749e+04    1.07959e+03   -3.00114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57959e+03    1.04060e+05    2.78692e+05   -1.71744e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.73201e+06    3.48384e+05   -1.38363e+06   -1.21168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11624e+02   -6.18759e+01    3.99957e-06

           Step           Time
       25740000    51480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82135e+03    1.82868e+04    1.24391e+04    1.05872e+03   -2.96880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43614e+03    1.03913e+05    2.78339e+05   -1.71200e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23157e+04   -1.72835e+06    3.48678e+05   -1.37967e+06   -1.21162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.10289e+02   -9.32087e+01    3.80427e-06

           Step           Time
       25745000    51490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55336e+03    1.80924e+04    1.26474e+04    1.10674e+03   -3.03823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46047e+03    1.04386e+05    2.76952e+05   -1.71968e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.73169e+06    3.48789e+05   -1.38290e+06   -1.21156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.12176e+02   -1.32789e+02    3.71685e-06

           Step           Time
       25750000    51500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52168e+03    1.81457e+04    1.26511e+04    1.12422e+03   -3.08979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54557e+03    1.04049e+05    2.81660e+05   -1.71437e+04   -2.15290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20715e+04   -1.73137e+06    3.47547e+05   -1.38382e+06   -1.21157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11910e+02   -2.10871e+02    8.28552e+01    3.81929e-06

           Step           Time
       25755000    51510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74082e+03    1.82362e+04    1.23975e+04    1.19754e+03   -2.98163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54048e+03    1.03950e+05    2.79928e+05   -1.71723e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19809e+04   -1.73030e+06    3.49854e+05   -1.38045e+06   -1.21156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.11573e+02    2.73427e+01    3.75626e-06

           Step           Time
       25760000    51520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60805e+03    1.81888e+04    1.24982e+04    1.06060e+03   -2.93626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61861e+03    1.04055e+05    2.80582e+05   -1.71792e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21395e+04   -1.72953e+06    3.51365e+05   -1.37817e+06   -1.21154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15336e+02   -2.11743e+02    1.06599e+02    3.91248e-06

           Step           Time
       25765000    51530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46108e+03    1.85832e+04    1.24170e+04    1.06691e+03   -2.91595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55419e+03    1.04324e+05    2.81077e+05   -1.71910e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20746e+04   -1.73002e+06    3.48325e+05   -1.38169e+06   -1.21142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.12033e+02    1.44903e+02    3.86731e-06

           Step           Time
       25770000    51540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40908e+03    1.81886e+04    1.23554e+04    1.07888e+03   -2.86923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56940e+03    1.04330e+05    2.80278e+05   -1.71282e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20057e+04   -1.73108e+06    3.49038e+05   -1.38204e+06   -1.21143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10490e+02    1.12904e+01    3.97952e-06

           Step           Time
       25775000    51550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32749e+03    1.80900e+04    1.24445e+04    1.14529e+03   -2.86764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46349e+03    1.04182e+05    2.79568e+05   -1.71637e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20051e+04   -1.73092e+06    3.48095e+05   -1.38282e+06   -1.21142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.11362e+02    1.19612e+00    3.89574e-06

           Step           Time
       25780000    51560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54309e+03    1.82604e+04    1.25499e+04    1.14832e+03   -2.96834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58376e+03    1.04399e+05    2.80626e+05   -1.71997e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20161e+04   -1.72946e+06    3.48780e+05   -1.38068e+06   -1.21137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.12249e+02    5.42044e+01    3.64217e-06

           Step           Time
       25785000    51570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59821e+03    1.82412e+04    1.26264e+04    1.01367e+03   -2.99735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52786e+03    1.04307e+05    2.79431e+05   -1.71495e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21033e+04   -1.72990e+06    3.48552e+05   -1.38135e+06   -1.21137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.11012e+02   -9.97623e+00    3.81256e-06

           Step           Time
       25790000    51580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59507e+03    1.78567e+04    1.26360e+04    1.09791e+03   -2.87556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59956e+03    1.04156e+05    2.80451e+05   -1.72429e+04   -2.15323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21743e+04   -1.73278e+06    3.47466e+05   -1.38532e+06   -1.21132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11838e+02   -2.13315e+02    6.27479e+01    3.69986e-06

           Step           Time
       25795000    51590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54451e+03    1.83974e+04    1.24359e+04    1.06814e+03   -2.91895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39009e+03    1.04434e+05    2.79127e+05   -1.71559e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21605e+04   -1.72797e+06    3.49361e+05   -1.37861e+06   -1.21129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11169e+02    9.24342e-01    3.88772e-06

           Step           Time
       25800000    51600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45805e+03    1.81810e+04    1.25729e+04    1.11819e+03   -2.88949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49577e+03    1.04413e+05    2.78837e+05   -1.72256e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20079e+04   -1.73177e+06    3.49340e+05   -1.38243e+06   -1.21129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.12886e+02    2.57136e+01    3.75586e-06

           Step           Time
       25805000    51610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56863e+03    1.81041e+04    1.24030e+04    1.03734e+03   -2.89759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55393e+03    1.03830e+05    2.81284e+05   -1.71416e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21503e+04   -1.73107e+06    3.47539e+05   -1.38353e+06   -1.21125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11903e+02   -2.10819e+02    4.90447e+01    3.88843e-06

           Step           Time
       25810000    51620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44396e+03    1.80648e+04    1.26068e+04    1.08492e+03   -2.90575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50240e+03    1.04271e+05    2.79130e+05   -1.71729e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20920e+04   -1.73069e+06    3.49432e+05   -1.38126e+06   -1.21122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11587e+02    1.79111e+01    3.86413e-06

           Step           Time
       25815000    51630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89426e+03    1.82304e+04    1.24941e+04    1.05719e+03   -2.97609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54723e+03    1.03908e+05    2.79638e+05   -1.71830e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20901e+04   -1.73001e+06    3.48796e+05   -1.38122e+06   -1.21115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11837e+02    5.55257e+01    3.76211e-06

           Step           Time
       25820000    51640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47256e+03    1.83754e+04    1.26349e+04    1.07368e+03   -2.90335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42026e+03    1.03945e+05    2.77020e+05   -1.71733e+04   -2.14653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19809e+04   -1.72969e+06    3.48653e+05   -1.38103e+06   -1.21120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11596e+02   -7.17726e+01    3.67148e-06

           Step           Time
       25825000    51650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63706e+03    1.85550e+04    1.26979e+04    1.18065e+03   -2.95269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35394e+03    1.03687e+05    2.81329e+05   -1.71508e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21643e+04   -1.72915e+06    3.48911e+05   -1.38024e+06   -1.21106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.11045e+02    4.54004e+01    3.79465e-06

           Step           Time
       25830000    51660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52960e+03    1.83820e+04    1.26601e+04    1.07809e+03   -2.98011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40877e+03    1.04081e+05    2.78824e+05   -1.71515e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23640e+04   -1.72800e+06    3.47680e+05   -1.38032e+06   -1.21105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12029e+02   -2.11061e+02    2.45841e+01    3.79497e-06

           Step           Time
       25835000    51670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43001e+03    1.82898e+04    1.24622e+04    1.13153e+03   -2.86457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47697e+03    1.03772e+05    2.79539e+05   -1.71562e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20113e+04   -1.73046e+06    3.48401e+05   -1.38206e+06   -1.21099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11176e+02   -1.90201e+01    3.91070e-06

           Step           Time
       25840000    51680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69419e+03    1.85892e+04    1.25394e+04    1.08389e+03   -3.00004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60553e+03    1.03969e+05    2.77780e+05   -1.71981e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21444e+04   -1.72785e+06    3.50549e+05   -1.37730e+06   -1.21097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.12208e+02   -4.44874e+01    3.94751e-06

           Step           Time
       25845000    51690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55609e+03    1.82391e+04    1.27180e+04    1.05323e+03   -2.99215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55637e+03    1.03840e+05    2.80441e+05   -1.71486e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20815e+04   -1.73018e+06    3.46969e+05   -1.38321e+06   -1.21090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.10989e+02   -8.95415e+00    3.77167e-06

           Step           Time
       25850000    51700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73016e+03    1.83957e+04    1.26035e+04    1.17878e+03   -2.89980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49429e+03    1.03604e+05    2.79210e+05   -1.71220e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22019e+04   -1.72927e+06    3.49309e+05   -1.37996e+06   -1.21091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.10337e+02   -5.19582e+01    3.81661e-06

           Step           Time
       25855000    51710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48128e+03    1.80175e+04    1.25149e+04    1.11040e+03   -2.91981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60256e+03    1.04350e+05    2.78964e+05   -1.71811e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21750e+04   -1.73016e+06    3.50594e+05   -1.37957e+06   -1.21086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14645e+02   -2.11790e+02    4.75700e+00    3.93493e-06

           Step           Time
       25860000    51720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46463e+03    1.83486e+04    1.25756e+04    1.03036e+03   -2.92544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58350e+03    1.04113e+05    2.78287e+05   -1.71007e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22480e+04   -1.72812e+06    3.48091e+05   -1.38003e+06   -1.21084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.09814e+02   -1.01597e+01    3.69614e-06

           Step           Time
       25865000    51730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46349e+03    1.85656e+04    1.25442e+04    1.15565e+03   -2.93916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48274e+03    1.04301e+05    2.79837e+05   -1.71672e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20974e+04   -1.73018e+06    3.48091e+05   -1.38209e+06   -1.21077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.11447e+02    4.70612e+01    3.69527e-06

           Step           Time
       25870000    51740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61182e+03    1.83947e+04    1.23908e+04    1.07802e+03   -2.95266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51940e+03    1.04031e+05    2.78327e+05   -1.71135e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19739e+04   -1.72903e+06    3.47736e+05   -1.38129e+06   -1.21077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12080e+02   -2.10127e+02   -1.01989e+02    3.82063e-06

           Step           Time
       25875000    51750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80459e+03    1.81400e+04    1.24783e+04    1.12170e+03   -2.89798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50329e+03    1.03917e+05    2.79855e+05   -1.71855e+04   -2.15281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20839e+04   -1.73299e+06    3.48895e+05   -1.38409e+06   -1.21072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11899e+02   -5.24620e+01    3.65882e-06

           Step           Time
       25880000    51760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38535e+03    1.79069e+04    1.24339e+04    1.09220e+03   -2.85361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52661e+03    1.04299e+05    2.80293e+05   -1.71554e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23687e+04   -1.73172e+06    3.49242e+05   -1.38248e+06   -1.21073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.11157e+02    1.97888e+01    3.78954e-06

           Step           Time
       25885000    51770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29876e+03    1.83571e+04    1.24429e+04    1.16598e+03   -2.89317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56481e+03    1.03712e+05    2.79237e+05   -1.71325e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22491e+04   -1.73008e+06    3.47635e+05   -1.38245e+06   -1.21068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.10595e+02   -2.02344e+01    3.88655e-06

           Step           Time
       25890000    51780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46871e+03    1.81366e+04    1.24349e+04    1.10818e+03   -2.93338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61507e+03    1.04208e+05    2.80039e+05   -1.71582e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20349e+04   -1.72976e+06    3.48331e+05   -1.38143e+06   -1.21062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.11227e+02    8.79103e+01    3.90105e-06

           Step           Time
       25895000    51790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27608e+03    1.88383e+04    1.25394e+04    1.09881e+03   -2.98290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51517e+03    1.03864e+05    2.78115e+05   -1.71236e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21956e+04   -1.72780e+06    3.50649e+05   -1.37715e+06   -1.21064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14694e+02   -2.10376e+02    3.37016e+01    3.82950e-06

           Step           Time
       25900000    51800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91566e+03    1.80744e+04    1.22800e+04    1.04496e+03   -2.97883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45268e+03    1.04471e+05    2.80929e+05   -1.71070e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20594e+04   -1.73104e+06    3.50048e+05   -1.38099e+06   -1.21061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14154e+02   -2.09968e+02    1.55997e+01    3.80516e-06

           Step           Time
       25905000    51810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57962e+03    1.86837e+04    1.23335e+04    1.07319e+03   -2.92217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60637e+03    1.04355e+05    2.78761e+05   -1.71557e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21313e+04   -1.72879e+06    3.47216e+05   -1.38158e+06   -1.21054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.11166e+02    1.24165e+01    3.69389e-06

           Step           Time
       25910000    51820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61191e+03    1.85654e+04    1.25084e+04    1.16385e+03   -2.98089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52583e+03    1.04075e+05    2.79470e+05   -1.71677e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21734e+04   -1.72987e+06    3.48575e+05   -1.38129e+06   -1.21052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11459e+02    1.42467e+01    3.95349e-06

           Step           Time
       25915000    51830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65850e+03    1.84130e+04    1.26553e+04    1.10891e+03   -3.07790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42743e+03    1.04367e+05    2.77570e+05   -1.71646e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22227e+04   -1.72824e+06    3.48881e+05   -1.37936e+06   -1.21052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.11383e+02   -6.20244e+01    3.91630e-06

           Step           Time
       25920000    51840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37925e+03    1.78893e+04    1.24866e+04    1.15376e+03   -3.03331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61408e+03    1.04532e+05    2.80161e+05   -1.71400e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23454e+04   -1.72841e+06    3.49148e+05   -1.37926e+06   -1.21056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.10779e+02    7.13867e+01    3.81456e-06

           Step           Time
       25925000    51850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19642e+03    1.83957e+04    1.25046e+04    1.10507e+03   -2.93415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46759e+03    1.04418e+05    2.80835e+05   -1.71734e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23124e+04   -1.72974e+06    3.47033e+05   -1.38270e+06   -1.21051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11448e+02   -2.11601e+02    6.63787e+01    3.92465e-06

           Step           Time
       25930000    51860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62586e+03    1.81474e+04    1.23920e+04    1.10551e+03   -2.85939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47142e+03    1.04380e+05    2.78693e+05   -1.71500e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21243e+04   -1.72859e+06    3.47816e+05   -1.38077e+06   -1.21049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.11024e+02   -2.90478e+01    3.83324e-06

           Step           Time
       25935000    51870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62191e+03    1.83223e+04    1.24960e+04    1.10906e+03   -2.94804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59709e+03    1.04169e+05    2.77719e+05   -1.71603e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22427e+04   -1.72923e+06    3.48980e+05   -1.38025e+06   -1.21044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.11277e+02   -5.19446e+01    3.88969e-06

           Step           Time
       25940000    51880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53725e+03    1.81365e+04    1.23682e+04    1.13627e+03   -2.94072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45960e+03    1.04294e+05    2.75438e+05   -1.71715e+04   -2.14470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.72930e+06    3.49581e+05   -1.37971e+06   -1.21046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.11553e+02   -8.43738e+01    3.78701e-06

           Step           Time
       25945000    51890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33784e+03    1.84622e+04    1.27444e+04    1.15362e+03   -3.00654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44252e+03    1.04334e+05    2.76027e+05   -1.71737e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19757e+04   -1.73014e+06    3.47750e+05   -1.38239e+06   -1.21036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.11607e+02   -1.22298e+02    3.70617e-06

           Step           Time
       25950000    51900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56989e+03    1.84298e+04    1.26189e+04    1.04816e+03   -2.98456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49495e+03    1.04250e+05    2.78772e+05   -1.71605e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.72931e+06    3.49803e+05   -1.37951e+06   -1.21034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13935e+02   -2.11282e+02    4.50052e+01    3.87005e-06

           Step           Time
       25955000    51910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56114e+03    1.82311e+04    1.24276e+04    1.12215e+03   -2.96793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54893e+03    1.04075e+05    2.80541e+05   -1.71641e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23370e+04   -1.72917e+06    3.48259e+05   -1.38091e+06   -1.21028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.11372e+02    3.38305e+01    3.89776e-06

           Step           Time
       25960000    51920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56580e+03    1.82964e+04    1.25503e+04    1.03909e+03   -2.93798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55460e+03    1.03785e+05    2.78234e+05   -1.71511e+04   -2.14705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21605e+04   -1.72896e+06    3.49936e+05   -1.37902e+06   -1.21027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14054e+02   -2.11051e+02   -1.13814e+01    3.83873e-06

           Step           Time
       25965000    51930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62032e+03    1.82893e+04    1.24384e+04    1.08974e+03   -3.02177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53942e+03    1.03951e+05    2.78216e+05   -1.71716e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20943e+04   -1.73037e+06    3.48339e+05   -1.38203e+06   -1.21024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.11555e+02   -4.21686e+01    3.81434e-06

           Step           Time
       25970000    51940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58648e+03    1.87081e+04    1.25536e+04    1.11378e+03   -2.97811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50729e+03    1.04116e+05    2.76553e+05   -1.71468e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20499e+04   -1.73086e+06    3.49247e+05   -1.38161e+06   -1.21021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.10946e+02   -1.16720e+02    3.71434e-06

           Step           Time
       25975000    51950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59942e+03    1.83667e+04    1.24071e+04    1.05830e+03   -2.89079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54040e+03    1.03855e+05    2.78165e+05   -1.71301e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23923e+04   -1.72755e+06    3.48558e+05   -1.37899e+06   -1.21017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10535e+02    1.13989e+01    3.67604e-06

           Step           Time
       25980000    51960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29230e+03    1.79945e+04    1.23903e+04    1.10857e+03   -2.91570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57233e+03    1.04534e+05    2.79241e+05   -1.70974e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22380e+04   -1.72879e+06    3.48930e+05   -1.37986e+06   -1.21013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.09734e+02   -1.42139e+01    3.88265e-06

           Step           Time
       25985000    51970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62275e+03    1.84602e+04    1.23513e+04    1.07127e+03   -2.95303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55074e+03    1.03652e+05    2.77645e+05   -1.71707e+04   -2.14635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21532e+04   -1.72896e+06    3.49713e+05   -1.37925e+06   -1.21010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.11535e+02   -3.95177e+01    3.83213e-06

           Step           Time
       25990000    51980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55307e+03    1.87064e+04    1.25135e+04    1.18011e+03   -2.80915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39318e+03    1.03496e+05    2.80023e+05   -1.71964e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21308e+04   -1.73157e+06    3.48770e+05   -1.38280e+06   -1.21003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.12167e+02    2.73257e+01    3.77318e-06

           Step           Time
       25995000    51990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60407e+03    1.84765e+04    1.25667e+04    1.12393e+03   -2.97588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58752e+03    1.04062e+05    2.78351e+05   -1.71457e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23498e+04   -1.72807e+06    3.48963e+05   -1.37910e+06   -1.21001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10920e+02   -4.93421e+00    3.84621e-06

           Step           Time
       26000000    52000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37208e+03    1.84527e+04    1.25941e+04    1.10471e+03   -2.92421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58396e+03    1.04024e+05    2.80367e+05   -1.71628e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21549e+04   -1.72813e+06    3.47587e+05   -1.38054e+06   -1.21000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.11338e+02    8.68843e+01    3.87230e-06

           Step           Time
       26005000    52010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90786e+03    1.81880e+04    1.24900e+04    1.15404e+03   -3.00622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40335e+03    1.04171e+05    2.80230e+05   -1.71698e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22117e+04   -1.72951e+06    3.49431e+05   -1.38008e+06   -1.20994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.11510e+02   -4.40282e+00    3.75116e-06

           Step           Time
       26010000    52020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54714e+03    1.82781e+04    1.25821e+04    1.09766e+03   -3.04293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54459e+03    1.03989e+05    2.80361e+05   -1.70983e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19953e+04   -1.72802e+06    3.49524e+05   -1.37850e+06   -1.20993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13684e+02   -2.09756e+02    7.68356e-02    3.66002e-06

           Step           Time
       26015000    52030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27502e+03    1.82367e+04    1.24663e+04    1.13922e+03   -2.92320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52290e+03    1.04086e+05    2.79283e+05   -1.71558e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21275e+04   -1.72993e+06    3.50208e+05   -1.37973e+06   -1.20993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14299e+02   -2.11166e+02    3.42715e+01    3.83039e-06

           Step           Time
       26020000    52040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62612e+03    1.84270e+04    1.24713e+04    1.15151e+03   -2.87949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44814e+03    1.03620e+05    2.79080e+05   -1.71440e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21450e+04   -1.72937e+06    3.49710e+05   -1.37966e+06   -1.20990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.10878e+02    2.12245e+01    3.95740e-06

           Step           Time
       26025000    52050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37686e+03    1.81628e+04    1.24752e+04    1.02306e+03   -2.93047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53685e+03    1.04028e+05    2.78439e+05   -1.71900e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.73063e+06    3.49215e+05   -1.38141e+06   -1.20985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.12009e+02    1.31346e+01    3.72859e-06

           Step           Time
       26030000    52060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53592e+03    1.81826e+04    1.25010e+04    1.10373e+03   -2.94320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54904e+03    1.04120e+05    2.78284e+05   -1.71751e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19715e+04   -1.72855e+06    3.49132e+05   -1.37942e+06   -1.20986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.11641e+02    7.22101e+01    3.76705e-06

           Step           Time
       26035000    52070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68111e+03    1.81475e+04    1.25491e+04    1.11857e+03   -2.94113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46771e+03    1.03652e+05    2.80680e+05   -1.71579e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20603e+04   -1.72882e+06    3.48224e+05   -1.38060e+06   -1.20983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.11219e+02    2.16966e+01    3.80701e-06

           Step           Time
       26040000    52080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43415e+03    1.86317e+04    1.24849e+04    9.76784e+02   -3.03806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48146e+03    1.04022e+05    2.78539e+05   -1.71741e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21120e+04   -1.73188e+06    3.49376e+05   -1.38251e+06   -1.20980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.11618e+02   -5.94201e+01    3.94607e-06

           Step           Time
       26045000    52090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49654e+03    1.85622e+04    1.24057e+04    1.04587e+03   -2.93152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57062e+03    1.04007e+05    2.79968e+05   -1.71513e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20289e+04   -1.72870e+06    3.48699e+05   -1.38001e+06   -1.20974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11056e+02    6.74353e+01    3.83239e-06

           Step           Time
       26050000    52100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42121e+03    1.82696e+04    1.24780e+04    1.08676e+03   -3.01123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45642e+03    1.03641e+05    2.78289e+05   -1.71793e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22619e+04   -1.73052e+06    3.48844e+05   -1.38167e+06   -1.20972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11747e+02   -7.07878e+01    3.75857e-06

           Step           Time
       26055000    52110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54310e+03    1.86754e+04    1.25531e+04    1.11584e+03   -3.02732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47802e+03    1.04232e+05    2.79804e+05   -1.71665e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20791e+04   -1.72869e+06    3.50763e+05   -1.37793e+06   -1.20970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14796e+02   -2.11430e+02    6.54901e+01    3.80694e-06

           Step           Time
       26060000    52120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57227e+03    1.83488e+04    1.23949e+04    1.18889e+03   -2.83391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41524e+03    1.04221e+05    2.80943e+05   -1.71956e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20746e+04   -1.73024e+06    3.50294e+05   -1.37994e+06   -1.20965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14375e+02   -2.12146e+02    2.08361e+01    3.91335e-06

           Step           Time
       26065000    52130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71676e+03    1.85176e+04    1.25272e+04    1.15282e+03   -2.78321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45437e+03    1.03877e+05    2.77473e+05   -1.71330e+04   -2.14500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21748e+04   -1.72702e+06    3.48455e+05   -1.37857e+06   -1.20962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10606e+02   -5.99457e+01    3.70043e-06

           Step           Time
       26070000    52140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69667e+03    1.84453e+04    1.25138e+04    1.11499e+03   -2.93415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43871e+03    1.03964e+05    2.77196e+05   -1.71421e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21318e+04   -1.72852e+06    3.48621e+05   -1.37990e+06   -1.20959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10831e+02   -4.42647e+01    3.72178e-06

           Step           Time
       26075000    52150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59810e+03    1.85325e+04    1.25308e+04    1.12313e+03   -2.97024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38245e+03    1.04175e+05    2.78459e+05   -1.71427e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21827e+04   -1.72909e+06    3.48337e+05   -1.38075e+06   -1.20955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10845e+02   -6.17690e+01    3.88121e-06

           Step           Time
       26080000    52160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59810e+03    1.84482e+04    1.25102e+04    1.15854e+03   -2.86739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45554e+03    1.04172e+05    2.79261e+05   -1.71248e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20996e+04   -1.72789e+06    3.49207e+05   -1.37869e+06   -1.20949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.10406e+02   -2.17660e+01    3.86858e-06

           Step           Time
       26085000    52170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63971e+03    1.83642e+04    1.23885e+04    1.07114e+03   -2.83321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51080e+03    1.04028e+05    2.80392e+05   -1.72141e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19352e+04   -1.73037e+06    3.48235e+05   -1.38214e+06   -1.20948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.12603e+02    1.01366e+02    3.84629e-06

           Step           Time
       26090000    52180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82722e+03    1.83809e+04    1.26920e+04    1.09178e+03   -2.95517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41226e+03    1.03731e+05    2.77639e+05   -1.71462e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20674e+04   -1.72875e+06    3.49472e+05   -1.37928e+06   -1.20945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.10932e+02   -1.16033e+02    3.75238e-06

           Step           Time
       26095000    52190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50939e+03    1.81176e+04    1.25939e+04    1.09729e+03   -2.97831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58718e+03    1.04339e+05    2.79632e+05   -1.71679e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20901e+04   -1.73000e+06    3.49328e+05   -1.38068e+06   -1.20946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.11465e+02    8.21377e+01    3.64512e-06

           Step           Time
       26100000    52200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35364e+03    1.84130e+04    1.26834e+04    1.11945e+03   -2.99558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58460e+03    1.04089e+05    2.81140e+05   -1.71832e+04   -2.15295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22445e+04   -1.73150e+06    3.48696e+05   -1.38280e+06   -1.20940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11842e+02    9.32287e+01    3.85937e-06

           Step           Time
       26105000    52210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33275e+03    1.81471e+04    1.24328e+04    1.08018e+03   -3.12281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52119e+03    1.04642e+05    2.80407e+05   -1.71897e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20587e+04   -1.73202e+06    3.49811e+05   -1.38221e+06   -1.20936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.12002e+02    1.00660e+02    3.83561e-06

           Step           Time
       26110000    52220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50063e+03    1.83400e+04    1.22856e+04    1.06133e+03   -2.88196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40720e+03    1.04493e+05    2.78831e+05   -1.71654e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20259e+04   -1.73237e+06    3.47687e+05   -1.38469e+06   -1.20932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.11404e+02   -7.11453e+01    3.68850e-06

           Step           Time
       26115000    52230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33361e+03    1.82481e+04    1.23343e+04    1.14410e+03   -2.88144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51873e+03    1.04091e+05    2.80007e+05   -1.70941e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.72934e+06    3.48396e+05   -1.38094e+06   -1.20927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.09654e+02    3.00963e+01    3.74189e-06

           Step           Time
       26120000    52240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89561e+03    1.83637e+04    1.24424e+04    1.14400e+03   -2.96082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56154e+03    1.03648e+05    2.78034e+05   -1.71607e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21888e+04   -1.72780e+06    3.49188e+05   -1.37862e+06   -1.20921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11288e+02   -4.74215e+01    3.80400e-06

           Step           Time
       26125000    52250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81419e+03    1.83178e+04    1.25460e+04    1.13557e+03   -3.05540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47145e+03    1.03923e+05    2.77413e+05   -1.71422e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22417e+04   -1.72865e+06    3.47408e+05   -1.38124e+06   -1.20919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11785e+02   -2.10833e+02   -1.14858e+02    3.71792e-06

           Step           Time
       26130000    52260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45109e+03    1.81063e+04    1.26132e+04    1.09116e+03   -2.96654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62618e+03    1.04432e+05    2.77974e+05   -1.71441e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22198e+04   -1.72696e+06    3.50025e+05   -1.37694e+06   -1.20920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14133e+02   -2.10880e+02    8.51212e-01    3.78703e-06

           Step           Time
       26135000    52270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71763e+03    1.80667e+04    1.26099e+04    1.09588e+03   -3.12846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46106e+03    1.03946e+05    2.83562e+05   -1.71893e+04   -2.15470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19997e+04   -1.73156e+06    3.48560e+05   -1.38300e+06   -1.20913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11992e+02    1.64531e+02    3.69948e-06

           Step           Time
       26140000    52280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74275e+03    1.84259e+04    1.25134e+04    1.17998e+03   -3.12506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43201e+03    1.04315e+05    2.78235e+05   -1.71805e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19837e+04   -1.72891e+06    3.47248e+05   -1.38166e+06   -1.20909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11641e+02   -2.11776e+02   -1.80214e+01    3.62120e-06

           Step           Time
       26145000    52290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60374e+03    1.82573e+04    1.23329e+04    1.04496e+03   -2.93973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69690e+03    1.03671e+05    2.78722e+05   -1.71379e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22011e+04   -1.73091e+06    3.48253e+05   -1.38265e+06   -1.20907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.10727e+02   -5.56268e+01    3.76418e-06

           Step           Time
       26150000    52300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64891e+03    1.81008e+04    1.23260e+04    1.03440e+03   -2.94961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45023e+03    1.03820e+05    2.77541e+05   -1.71565e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21871e+04   -1.72906e+06    3.47884e+05   -1.38118e+06   -1.20908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.11185e+02   -9.77635e+01    3.72966e-06

           Step           Time
       26155000    52310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55091e+03    1.83519e+04    1.24494e+04    1.10550e+03   -2.97662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42646e+03    1.03706e+05    2.77128e+05   -1.71670e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21238e+04   -1.72968e+06    3.48381e+05   -1.38130e+06   -1.20903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11444e+02   -7.35147e+01    3.65180e-06

           Step           Time
       26160000    52320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54095e+03    1.82620e+04    1.25107e+04    1.11438e+03   -2.91831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54254e+03    1.03233e+05    2.77368e+05   -1.71509e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20385e+04   -1.73078e+06    3.49250e+05   -1.38153e+06   -1.20900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11046e+02   -6.20708e+01    3.77233e-06

           Step           Time
       26165000    52330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36103e+03    1.82329e+04    1.23658e+04    1.02968e+03   -2.98427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62645e+03    1.03832e+05    2.78008e+05   -1.71800e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20606e+04   -1.72864e+06    3.48425e+05   -1.38021e+06   -1.20897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11763e+02   -3.06828e+00    3.94218e-06

           Step           Time
       26170000    52340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31430e+03    1.86141e+04    1.22472e+04    1.06060e+03   -2.87513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63671e+03    1.03943e+05    2.76972e+05   -1.71343e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20303e+04   -1.72960e+06    3.49810e+05   -1.37979e+06   -1.20895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.10638e+02    1.05671e+01    3.64304e-06

           Step           Time
       26175000    52350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48674e+03    1.82553e+04    1.23579e+04    1.18567e+03   -3.07044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50897e+03    1.03870e+05    2.80005e+05   -1.72004e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19397e+04   -1.73093e+06    3.48434e+05   -1.38249e+06   -1.20891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.12264e+02    7.63017e+01    3.76413e-06

           Step           Time
       26180000    52360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70163e+03    1.88263e+04    1.23341e+04    1.00679e+03   -2.98685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53983e+03    1.03530e+05    2.80876e+05   -1.71354e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22511e+04   -1.72802e+06    3.47547e+05   -1.38048e+06   -1.20881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11910e+02   -2.10667e+02    4.98089e+01    3.69552e-06

           Step           Time
       26185000    52370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46271e+03    1.78638e+04    1.24424e+04    1.16729e+03   -2.97518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51362e+03    1.04288e+05    2.79121e+05   -1.71892e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21670e+04   -1.73112e+06    3.48332e+05   -1.38279e+06   -1.20887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11989e+02    7.23244e+00    3.87755e-06

           Step           Time
       26190000    52380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56955e+03    1.84398e+04    1.25498e+04    1.14124e+03   -3.07332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51234e+03    1.03644e+05    2.77057e+05   -1.71603e+04   -2.14442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21007e+04   -1.72764e+06    3.47807e+05   -1.37983e+06   -1.20880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.11278e+02   -1.82961e+01    3.79688e-06

           Step           Time
       26195000    52390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42989e+03    1.82358e+04    1.23672e+04    1.08803e+03   -2.97786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48379e+03    1.04042e+05    2.78145e+05   -1.71514e+04   -2.14731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19904e+04   -1.72966e+06    3.48770e+05   -1.38089e+06   -1.20880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11059e+02   -5.41027e+01    3.83900e-06

           Step           Time
       26200000    52400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34178e+03    1.82788e+04    1.24996e+04    1.11354e+03   -3.02153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61666e+03    1.03481e+05    2.77739e+05   -1.71751e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20177e+04   -1.72959e+06    3.47560e+05   -1.38203e+06   -1.20876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11922e+02   -2.11641e+02    5.83102e+00    3.71944e-06

           Step           Time
       26205000    52410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54663e+03    1.87766e+04    1.24860e+04    1.13673e+03   -2.96880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48987e+03    1.03564e+05    2.80293e+05   -1.71656e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22249e+04   -1.72889e+06    3.48653e+05   -1.38023e+06   -1.20868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.11407e+02    3.76885e+01    3.79412e-06

           Step           Time
       26210000    52420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78037e+03    1.80898e+04    1.24550e+04    1.00461e+03   -2.96313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60786e+03    1.03900e+05    2.77624e+05   -1.71313e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21189e+04   -1.72868e+06    3.47766e+05   -1.38091e+06   -1.20868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.10565e+02   -6.20780e+01    3.71574e-06

           Step           Time
       26215000    52430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59242e+03    1.84297e+04    1.23935e+04    1.13765e+03   -2.91034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61430e+03    1.03998e+05    2.77405e+05   -1.71918e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21824e+04   -1.72896e+06    3.50540e+05   -1.37843e+06   -1.20866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14596e+02   -2.12054e+02   -5.00988e+01    3.79859e-06

           Step           Time
       26220000    52440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73370e+03    1.81978e+04    1.23991e+04    1.03059e+03   -2.85721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44112e+03    1.03890e+05    2.78876e+05   -1.71559e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20916e+04   -1.73018e+06    3.50106e+05   -1.38008e+06   -1.20864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14206e+02   -2.11170e+02   -5.54897e+01    3.74794e-06

           Step           Time
       26225000    52450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33127e+03    1.83510e+04    1.25182e+04    1.12004e+03   -2.89200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61766e+03    1.03996e+05    2.78541e+05   -1.71869e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20796e+04   -1.73160e+06    3.48297e+05   -1.38331e+06   -1.20859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.11934e+02    2.28543e+01    3.79293e-06

           Step           Time
       26230000    52460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43995e+03    1.87003e+04    1.23943e+04    1.08091e+03   -3.01112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55362e+03    1.03661e+05    2.79638e+05   -1.71417e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19386e+04   -1.72935e+06    3.48733e+05   -1.38061e+06   -1.20856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10821e+02    9.62271e+01    3.67969e-06

           Step           Time
       26235000    52470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53168e+03    1.82511e+04    1.25091e+04    9.90242e+02   -2.97114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43994e+03    1.04203e+05    2.81415e+05   -1.71658e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19805e+04   -1.72991e+06    3.48298e+05   -1.38161e+06   -1.20857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11414e+02    8.92632e+01    3.65785e-06

           Step           Time
       26240000    52480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72351e+03    1.86335e+04    1.23804e+04    1.03985e+03   -2.94563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50436e+03    1.03670e+05    2.81495e+05   -1.71765e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21328e+04   -1.72817e+06    3.49517e+05   -1.37866e+06   -1.20850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.11678e+02    7.78288e+01    3.59141e-06

           Step           Time
       26245000    52490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53124e+03    1.85936e+04    1.23916e+04    1.15466e+03   -2.89626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54604e+03    1.04008e+05    2.79085e+05   -1.72323e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22319e+04   -1.73124e+06    3.52059e+05   -1.37918e+06   -1.20852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15959e+02   -2.13051e+02    6.24389e+01    3.81483e-06

           Step           Time
       26250000    52500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63422e+03    1.85020e+04    1.23653e+04    1.18071e+03   -2.88419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44368e+03    1.04199e+05    2.77917e+05   -1.71696e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20092e+04   -1.72960e+06    3.49930e+05   -1.37967e+06   -1.20847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14048e+02   -2.11508e+02    4.26032e+01    3.73063e-06

           Step           Time
       26255000    52510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54485e+03    1.81825e+04    1.24701e+04    1.10048e+03   -2.93003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51890e+03    1.04354e+05    2.80470e+05   -1.71673e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19577e+04   -1.72931e+06    3.46800e+05   -1.38251e+06   -1.20838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11239e+02   -2.11450e+02    4.68297e+01    3.87858e-06

           Step           Time
       26260000    52520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67752e+03    1.83103e+04    1.24784e+04    1.13839e+03   -3.00457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64008e+03    1.04005e+05    2.77677e+05   -1.71629e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22964e+04   -1.73015e+06    3.48028e+05   -1.38212e+06   -1.20838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.11343e+02   -2.67651e+01    3.81340e-06

           Step           Time
       26265000    52530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66736e+03    1.82181e+04    1.25237e+04    1.10607e+03   -3.09842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47453e+03    1.04329e+05    2.78174e+05   -1.71597e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21228e+04   -1.72892e+06    3.50422e+05   -1.37850e+06   -1.20836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14490e+02   -2.11262e+02   -3.42637e+01    3.85163e-06

           Step           Time
       26270000    52540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71744e+03    1.83994e+04    1.22856e+04    1.14293e+03   -2.95676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55561e+03    1.03457e+05    2.77904e+05   -1.71565e+04   -2.14579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19681e+04   -1.72847e+06    3.47995e+05   -1.38048e+06   -1.20833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.11185e+02   -5.31875e+01    3.77755e-06

           Step           Time
       26275000    52550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42437e+03    1.85548e+04    1.23719e+04    1.11172e+03   -2.80341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49890e+03    1.03676e+05    2.79736e+05   -1.71731e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20071e+04   -1.72970e+06    3.48215e+05   -1.38148e+06   -1.20830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11592e+02    1.66747e+01    3.89172e-06

           Step           Time
       26280000    52560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48730e+03    1.82737e+04    1.27484e+04    1.15701e+03   -2.99727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44833e+03    1.03705e+05    2.78765e+05   -1.71790e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19739e+04   -1.73256e+06    3.50902e+05   -1.38165e+06   -1.20828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14921e+02   -2.11737e+02   -9.30325e+01    3.79085e-06

           Step           Time
       26285000    52570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57279e+03    1.83613e+04    1.23394e+04    1.18335e+03   -2.94445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51114e+03    1.04094e+05    2.80290e+05   -1.71732e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21592e+04   -1.72643e+06    3.47575e+05   -1.37885e+06   -1.20821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.11596e+02    1.43609e+02    3.79045e-06

           Step           Time
       26290000    52580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34497e+03    1.86116e+04    1.24193e+04    1.04769e+03   -2.93654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58319e+03    1.03534e+05    2.76392e+05   -1.71417e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21572e+04   -1.73054e+06    3.48026e+05   -1.38251e+06   -1.20824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10822e+02   -8.22662e+01    3.69594e-06

           Step           Time
       26295000    52590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44317e+03    1.78902e+04    1.24334e+04    1.05046e+03   -3.06548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45983e+03    1.03775e+05    2.80584e+05   -1.71668e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21080e+04   -1.73131e+06    3.46756e+05   -1.38456e+06   -1.20821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11200e+02   -2.11438e+02    5.98015e+01    3.85495e-06

           Step           Time
       26300000    52600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48618e+03    1.86307e+04    1.25344e+04    1.13397e+03   -2.90468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57032e+03    1.03555e+05    2.80752e+05   -1.71774e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22192e+04   -1.73004e+06    3.48791e+05   -1.38125e+06   -1.20814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11700e+02    2.91517e+01    3.77420e-06

           Step           Time
       26305000    52610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83311e+03    1.84482e+04    1.24283e+04    1.06275e+03   -2.90229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61475e+03    1.03702e+05    2.80027e+05   -1.71247e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21633e+04   -1.72790e+06    3.49104e+05   -1.37879e+06   -1.20807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10403e+02    1.72624e+01    3.56039e-06

           Step           Time
       26310000    52620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18758e+03    1.84681e+04    1.25690e+04    1.15398e+03   -3.02429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48838e+03    1.04424e+05    2.78430e+05   -1.71497e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20381e+04   -1.72962e+06    3.49246e+05   -1.38038e+06   -1.20807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.11016e+02   -2.90488e+01    3.85049e-06

           Step           Time
       26315000    52630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97349e+03    1.85720e+04    1.24906e+04    1.08091e+03   -2.95387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36867e+03    1.03830e+05    2.78272e+05   -1.71487e+04   -2.14507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20988e+04   -1.72649e+06    3.48727e+05   -1.37776e+06   -1.20801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10992e+02   -3.57040e+01    3.75548e-06

           Step           Time
       26320000    52640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62673e+03    1.84132e+04    1.23996e+04    1.17350e+03   -3.04795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45225e+03    1.03458e+05    2.79027e+05   -1.71967e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22342e+04   -1.72835e+06    3.50693e+05   -1.37766e+06   -1.20803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14733e+02   -2.12175e+02    1.24347e+00    3.78547e-06

           Step           Time
       26325000    52650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50323e+03    1.85183e+04    1.24424e+04    1.09774e+03   -2.92653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53861e+03    1.04032e+05    2.79439e+05   -1.71722e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21273e+04   -1.72824e+06    3.48486e+05   -1.37975e+06   -1.20796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11570e+02    4.54757e+01    3.74350e-06

           Step           Time
       26330000    52660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38929e+03    1.88552e+04    1.22100e+04    1.07118e+03   -2.96752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43024e+03    1.04003e+05    2.81468e+05   -1.71263e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22238e+04   -1.72923e+06    3.48207e+05   -1.38102e+06   -1.20793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10441e+02   -3.53281e+01    3.75897e-06

           Step           Time
       26335000    52670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47226e+03    1.83857e+04    1.24930e+04    1.13598e+03   -2.88672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57574e+03    1.04031e+05    2.79711e+05   -1.71411e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20435e+04   -1.72739e+06    3.49723e+05   -1.37767e+06   -1.20790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13863e+02   -2.10806e+02    1.14970e+02    3.73375e-06

           Step           Time
       26340000    52680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64460e+03    1.89265e+04    1.24457e+04    1.02278e+03   -3.00220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54404e+03    1.03831e+05    2.80318e+05   -1.71685e+04   -2.15320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19147e+04   -1.73272e+06    3.50771e+05   -1.38195e+06   -1.20783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14803e+02   -2.11479e+02   -8.44942e+00    3.69750e-06

           Step           Time
       26345000    52690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53996e+03    1.85417e+04    1.24673e+04    1.08783e+03   -3.02353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33216e+03    1.03725e+05    2.80774e+05   -1.71984e+04   -2.15287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22254e+04   -1.73240e+06    3.49363e+05   -1.38304e+06   -1.20781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.12215e+02    3.05861e+01    3.65595e-06

           Step           Time
       26350000    52700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42856e+03    1.83076e+04    1.22882e+04    9.99454e+02   -2.92753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55129e+03    1.03596e+05    2.80702e+05   -1.71682e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19648e+04   -1.73220e+06    3.49391e+05   -1.38281e+06   -1.20778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11471e+02    1.09610e+02    3.90071e-06

Writing checkpoint, step 26350600 at Thu Dec 14 01:14:24 2023


           Step           Time
       26355000    52710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30447e+03    1.83989e+04    1.24269e+04    1.06231e+03   -2.97527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48323e+03    1.04498e+05    2.76066e+05   -1.71537e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19974e+04   -1.72983e+06    3.47752e+05   -1.38208e+06   -1.20777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.11115e+02   -1.39052e+02    3.77410e-06

           Step           Time
       26360000    52720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37906e+03    1.83215e+04    1.24609e+04    1.03613e+03   -2.99042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61175e+03    1.03512e+05    2.80996e+05   -1.71708e+04   -2.15244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19729e+04   -1.73231e+06    3.49017e+05   -1.38329e+06   -1.20776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11536e+02    9.29191e+01    3.74260e-06

           Step           Time
       26365000    52730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45516e+03    1.80257e+04    1.25436e+04    1.04893e+03   -2.88175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45295e+03    1.04138e+05    2.79074e+05   -1.71869e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21415e+04   -1.73054e+06    3.47881e+05   -1.38266e+06   -1.20770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12209e+02   -2.11933e+02    4.15019e+01    3.65576e-06

           Step           Time
       26370000    52740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39243e+03    1.79434e+04    1.25397e+04    1.04406e+03   -2.82235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54586e+03    1.04078e+05    2.80141e+05   -1.71539e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19958e+04   -1.72975e+06    3.48019e+05   -1.38173e+06   -1.20768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.11121e+02    2.57584e+01    3.74083e-06

           Step           Time
       26375000    52750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62849e+03    1.82836e+04    1.24426e+04    1.06165e+03   -2.94509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51205e+03    1.04428e+05    2.77276e+05   -1.71836e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.72952e+06    3.50626e+05   -1.37889e+06   -1.20761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14673e+02   -2.11851e+02   -2.56508e+01    3.83865e-06

           Step           Time
       26380000    52760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74080e+03    1.80533e+04    1.23863e+04    1.04045e+03   -2.89247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54776e+03    1.04044e+05    2.77634e+05   -1.71250e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22024e+04   -1.72986e+06    3.48189e+05   -1.38167e+06   -1.20761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.10411e+02   -8.97373e+01    3.80540e-06

           Step           Time
       26385000    52770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30422e+03    1.81920e+04    1.26107e+04    1.04447e+03   -2.94494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58416e+03    1.04208e+05    2.78151e+05   -1.71009e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.72878e+06    3.48353e+05   -1.38043e+06   -1.20758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.09819e+02   -2.34080e+01    3.71531e-06

           Step           Time
       26390000    52780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65235e+03    1.83321e+04    1.25078e+04    1.17150e+03   -2.94285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57586e+03    1.03841e+05    2.78730e+05   -1.71889e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20149e+04   -1.72830e+06    3.49137e+05   -1.37916e+06   -1.20756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.11981e+02    5.58609e+01    3.80521e-06

           Step           Time
       26395000    52790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51776e+03    1.83974e+04    1.26999e+04    1.08956e+03   -2.96502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60132e+03    1.04090e+05    2.80546e+05   -1.71784e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22203e+04   -1.72995e+06    3.48382e+05   -1.38157e+06   -1.20748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11722e+02    8.07961e+01    3.62454e-06

           Step           Time
       26400000    52800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55292e+03    1.81310e+04    1.25372e+04    1.08264e+03   -2.92926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56351e+03    1.03924e+05    2.79785e+05   -1.71515e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23471e+04   -1.72858e+06    3.48759e+05   -1.37982e+06   -1.20751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11061e+02    2.27176e+01    3.80297e-06

           Step           Time
       26405000    52810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63841e+03    1.83359e+04    1.25568e+04    1.18687e+03   -2.91866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47388e+03    1.03628e+05    2.79053e+05   -1.71518e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22234e+04   -1.72944e+06    3.47945e+05   -1.38149e+06   -1.20744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.11069e+02   -5.14944e+01    3.79706e-06

           Step           Time
       26410000    52820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66445e+03    1.85239e+04    1.23574e+04    1.07494e+03   -2.92480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40063e+03    1.03767e+05    2.80527e+05   -1.71740e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22958e+04   -1.72968e+06    3.48048e+05   -1.38164e+06   -1.20741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11614e+02    6.83464e+01    3.77988e-06

           Step           Time
       26415000    52830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81532e+03    1.84172e+04    1.24668e+04    1.07646e+03   -2.95327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55536e+03    1.03491e+05    2.79872e+05   -1.71587e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21918e+04   -1.72986e+06    3.49031e+05   -1.38082e+06   -1.20738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11239e+02    1.40796e+01    3.71365e-06

           Step           Time
       26420000    52840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49299e+03    1.79174e+04    1.25060e+04    1.03640e+03   -3.00170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58289e+03    1.04479e+05    2.78821e+05   -1.71537e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19974e+04   -1.73120e+06    3.49120e+05   -1.38208e+06   -1.20738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11117e+02   -9.32315e+01    3.85703e-06

           Step           Time
       26425000    52850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65324e+03    1.87034e+04    1.25239e+04    1.12227e+03   -2.96122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56632e+03    1.03692e+05    2.78829e+05   -1.71594e+04   -2.14584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20237e+04   -1.72685e+06    3.49110e+05   -1.37774e+06   -1.20732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11257e+02    4.15246e+01    3.71108e-06

           Step           Time
       26430000    52860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63632e+03    1.80698e+04    1.22470e+04    1.08383e+03   -2.84390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63641e+03    1.04418e+05    2.79536e+05   -1.71561e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.72936e+06    3.47738e+05   -1.38162e+06   -1.20728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.11173e+02    4.26481e+01    3.72743e-06

           Step           Time
       26435000    52870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58794e+03    1.83802e+04    1.25051e+04    1.13295e+03   -2.96601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41994e+03    1.04164e+05    2.79994e+05   -1.71812e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18766e+04   -1.72979e+06    3.49861e+05   -1.37993e+06   -1.20730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.11793e+02    5.16400e+01    3.85750e-06

           Step           Time
       26440000    52880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50631e+03    1.82452e+04    1.25360e+04    9.74981e+02   -2.96108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44569e+03    1.04304e+05    2.80998e+05   -1.72318e+04   -2.15272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20147e+04   -1.73189e+06    3.48506e+05   -1.38338e+06   -1.20721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.13041e+02    8.37008e+01    3.76099e-06

           Step           Time
       26445000    52890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48652e+03    1.86712e+04    1.23568e+04    1.06119e+03   -2.87202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59438e+03    1.03717e+05    2.79589e+05   -1.71534e+04   -2.15107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20841e+04   -1.73153e+06    3.48914e+05   -1.38262e+06   -1.20716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11108e+02    1.60816e+01    3.76187e-06

           Step           Time
       26450000    52900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68534e+03    1.81294e+04    1.23393e+04    1.03388e+03   -2.96079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56828e+03    1.03960e+05    2.80731e+05   -1.71528e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20356e+04   -1.72948e+06    3.48636e+05   -1.38085e+06   -1.20716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11093e+02    7.15080e+01    3.85268e-06

           Step           Time
       26455000    52910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66934e+03    1.82667e+04    1.24495e+04    1.10541e+03   -2.91524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56157e+03    1.03843e+05    2.78378e+05   -1.71220e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23818e+04   -1.72722e+06    3.48878e+05   -1.37834e+06   -1.20715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10338e+02   -1.76641e+01    3.83872e-06

           Step           Time
       26460000    52920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60756e+03    1.82679e+04    1.24025e+04    1.07636e+03   -3.03118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58983e+03    1.03784e+05    2.82952e+05   -1.71770e+04   -2.15314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.73055e+06    3.49678e+05   -1.38087e+06   -1.20713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11690e+02    1.55372e+02    3.85627e-06

           Step           Time
       26465000    52930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50096e+03    1.82746e+04    1.26113e+04    1.11905e+03   -3.13465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50601e+03    1.03890e+05    2.80408e+05   -1.71413e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21169e+04   -1.72936e+06    3.48869e+05   -1.38049e+06   -1.20707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10811e+02    4.97896e+01    3.84667e-06

           Step           Time
       26470000    52940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62168e+03    1.87117e+04    1.26827e+04    1.04335e+03   -2.97984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42237e+03    1.03666e+05    2.78045e+05   -1.71514e+04   -2.14570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21178e+04   -1.72752e+06    3.49906e+05   -1.37761e+06   -1.20703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.11059e+02   -3.09129e+01    3.85750e-06

           Step           Time
       26475000    52950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19037e+03    1.83784e+04    1.26024e+04    1.12666e+03   -2.97595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54081e+03    1.03854e+05    2.77905e+05   -1.71589e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21137e+04   -1.72965e+06    3.47606e+05   -1.38204e+06   -1.20700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.11243e+02   -3.85982e+01    3.85065e-06

           Step           Time
       26480000    52960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40338e+03    1.80284e+04    1.25432e+04    1.06120e+03   -2.86508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50846e+03    1.03333e+05    2.78818e+05   -1.71271e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23441e+04   -1.72970e+06    3.49385e+05   -1.38031e+06   -1.20696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.10462e+02   -3.82244e+01    3.68767e-06

           Step           Time
       26485000    52970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81041e+03    1.85969e+04    1.22989e+04    1.12456e+03   -2.97732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53394e+03    1.03260e+05    2.76044e+05   -1.71690e+04   -2.14262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21221e+04   -1.72698e+06    3.49388e+05   -1.37759e+06   -1.20693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11493e+02   -9.93918e+01    3.85309e-06

           Step           Time
       26490000    52980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41118e+03    1.83709e+04    1.23593e+04    1.14812e+03   -3.00016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51635e+03    1.03857e+05    2.80876e+05   -1.71877e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19697e+04   -1.72948e+06    3.48968e+05   -1.38052e+06   -1.20691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.11952e+02    1.22914e+02    3.72694e-06

           Step           Time
       26495000    52990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37093e+03    1.84198e+04    1.25331e+04    1.03787e+03   -2.97479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46565e+03    1.03671e+05    2.78333e+05   -1.72017e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20589e+04   -1.73246e+06    3.48781e+05   -1.38368e+06   -1.20689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.12298e+02   -1.65709e+01    3.65755e-06

           Step           Time
       26500000    53000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38391e+03    1.80287e+04    1.23963e+04    1.19509e+03   -2.93418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47712e+03    1.04130e+05    2.77568e+05   -1.71615e+04   -2.14706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19748e+04   -1.73000e+06    3.49475e+05   -1.38053e+06   -1.20688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11306e+02   -7.37411e+01    3.88663e-06

           Step           Time
       26505000    53010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52355e+03    1.84218e+04    1.23403e+04    1.03604e+03   -2.92353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51184e+03    1.03098e+05    2.79621e+05   -1.71854e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19274e+04   -1.73144e+06    3.49887e+05   -1.38155e+06   -1.20685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14010e+02   -2.11896e+02    3.26692e+01    3.67893e-06

           Step           Time
       26510000    53020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49128e+03    1.85897e+04    1.24288e+04    1.09684e+03   -3.02614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41736e+03    1.03225e+05    2.79906e+05   -1.71798e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19127e+04   -1.73250e+06    3.48727e+05   -1.38377e+06   -1.20680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11758e+02   -5.00530e+01    3.78616e-06

           Step           Time
       26515000    53030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63417e+03    1.82693e+04    1.25946e+04    1.05287e+03   -3.00679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60501e+03    1.03349e+05    2.78778e+05   -1.71642e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20404e+04   -1.72783e+06    3.48511e+05   -1.37932e+06   -1.20679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11374e+02    9.66212e+01    3.74800e-06

           Step           Time
       26520000    53040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40679e+03    1.85298e+04    1.24797e+04    1.11075e+03   -2.97130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60848e+03    1.03457e+05    2.79012e+05   -1.71802e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.73069e+06    3.48445e+05   -1.38224e+06   -1.20674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11767e+02    4.89111e+01    3.86921e-06

           Step           Time
       26525000    53050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68687e+03    1.84536e+04    1.23944e+04    1.05874e+03   -2.95643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47878e+03    1.03594e+05    2.79589e+05   -1.71664e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19678e+04   -1.73086e+06    3.47691e+05   -1.38317e+06   -1.20666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.11429e+02   -1.33265e+00    3.67466e-06

           Step           Time
       26530000    53060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55806e+03    1.82300e+04    1.23052e+04    1.08399e+03   -2.97397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44607e+03    1.03426e+05    2.78235e+05   -1.71789e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21416e+04   -1.73284e+06    3.48015e+05   -1.38483e+06   -1.20665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.11734e+02   -4.76603e+01    3.87288e-06

           Step           Time
       26535000    53070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62505e+03    1.84128e+04    1.26506e+04    1.12414e+03   -3.11856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52276e+03    1.03477e+05    2.77893e+05   -1.71423e+04   -2.14440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22084e+04   -1.72675e+06    3.50151e+05   -1.37660e+06   -1.20662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.10836e+02   -4.67162e+01    3.71494e-06

           Step           Time
       26540000    53080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67940e+03    1.82102e+04    1.22573e+04    1.03015e+03   -2.92834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48423e+03    1.03772e+05    2.81728e+05   -1.71815e+04   -2.15283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20086e+04   -1.73177e+06    3.49083e+05   -1.38269e+06   -1.20659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.11799e+02    8.09133e+01    3.84124e-06

           Step           Time
       26545000    53090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56320e+03    1.83708e+04    1.24900e+04    1.10385e+03   -2.90742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51672e+03    1.03332e+05    2.78359e+05   -1.72071e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21015e+04   -1.73038e+06    3.49785e+05   -1.38059e+06   -1.20654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.12430e+02   -3.05259e+01    3.97741e-06

           Step           Time
       26550000    53100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41731e+03    1.80280e+04    1.25404e+04    1.09467e+03   -2.83983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56359e+03    1.03660e+05    2.78512e+05   -1.71698e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21015e+04   -1.73105e+06    3.48561e+05   -1.38249e+06   -1.20654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11511e+02   -3.82704e+01    3.89358e-06

           Step           Time
       26555000    53110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23893e+03    1.83660e+04    1.25402e+04    1.07380e+03   -2.98426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61387e+03    1.03827e+05    2.79642e+05   -1.71507e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20162e+04   -1.72690e+06    3.48894e+05   -1.37800e+06   -1.20650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11043e+02    1.11014e+02    3.91460e-06

           Step           Time
       26560000    53120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42442e+03    1.85980e+04    1.23834e+04    1.14112e+03   -2.88906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56945e+03    1.03597e+05    2.79186e+05   -1.71448e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.72667e+06    3.48607e+05   -1.37807e+06   -1.20641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10896e+02    3.06635e+01    3.87483e-06

           Step           Time
       26565000    53130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57570e+03    1.82228e+04    1.24931e+04    1.00777e+03   -2.90984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60275e+03    1.03907e+05    2.80025e+05   -1.71848e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21073e+04   -1.72911e+06    3.49058e+05   -1.38005e+06   -1.20640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.11880e+02    6.52814e+01    4.08381e-06

           Step           Time
       26570000    53140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61417e+03    1.84530e+04    1.23426e+04    1.16717e+03   -2.90643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60992e+03    1.03628e+05    2.77514e+05   -1.71505e+04   -2.14615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20239e+04   -1.72886e+06    3.48918e+05   -1.37994e+06   -1.20634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11036e+02   -4.04049e+01    3.92693e-06

           Step           Time
       26575000    53150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50400e+03    1.86705e+04    1.24276e+04    1.08522e+03   -2.87344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41799e+03    1.03869e+05    2.79216e+05   -1.71997e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22697e+04   -1.72984e+06    3.50000e+05   -1.37984e+06   -1.20633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14111e+02   -2.12249e+02    3.91285e+01    3.95850e-06

           Step           Time
       26580000    53160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61009e+03    1.84017e+04    1.24712e+04    1.13825e+03   -2.80155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60468e+03    1.03634e+05    2.79272e+05   -1.71738e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22233e+04   -1.72968e+06    3.50503e+05   -1.37918e+06   -1.20628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14563e+02   -2.11611e+02    6.41887e+01    3.89848e-06

           Step           Time
       26585000    53170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59478e+03    1.82556e+04    1.25670e+04    1.03020e+03   -2.98311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57175e+03    1.03513e+05    2.77684e+05   -1.71895e+04   -2.14671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21897e+04   -1.72948e+06    3.47586e+05   -1.38189e+06   -1.20631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11945e+02   -2.11998e+02   -2.54703e+01    3.93965e-06

           Step           Time
       26590000    53180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66871e+03    1.82201e+04    1.25383e+04    1.11545e+03   -2.91558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43294e+03    1.04165e+05    2.79219e+05   -1.72393e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19499e+04   -1.73186e+06    3.49331e+05   -1.38253e+06   -1.20626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.13226e+02    9.62290e-01    3.89557e-06

           Step           Time
       26595000    53190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78923e+03    1.82009e+04    1.23750e+04    1.14801e+03   -2.93510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48733e+03    1.03648e+05    2.80616e+05   -1.71916e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21559e+04   -1.73187e+06    3.50362e+05   -1.38151e+06   -1.20621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14436e+02   -2.12048e+02    5.69848e+00    3.78778e-06

           Step           Time
       26600000    53200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63546e+03    1.81058e+04    1.22617e+04    1.05655e+03   -2.82306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42408e+03    1.03769e+05    2.80071e+05   -1.71805e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20848e+04   -1.73199e+06    3.49159e+05   -1.38284e+06   -1.20621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11774e+02   -1.07249e+01    4.18864e-06

           Step           Time
       26605000    53210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65129e+03    1.81499e+04    1.25070e+04    1.10930e+03   -2.92999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51759e+03    1.03754e+05    2.76224e+05   -1.71467e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22130e+04   -1.73033e+06    3.47987e+05   -1.38235e+06   -1.20617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12305e+02   -2.10945e+02   -1.64855e+02    3.92021e-06

           Step           Time
       26610000    53220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76591e+03    1.85656e+04    1.24210e+04    1.17581e+03   -2.86314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32192e+03    1.03989e+05    2.79911e+05   -1.71262e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21477e+04   -1.72788e+06    3.49175e+05   -1.37871e+06   -1.20609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.10441e+02   -7.57801e+00    3.91832e-06

           Step           Time
       26615000    53230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34921e+03    1.83097e+04    1.25644e+04    1.13747e+03   -2.97810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44177e+03    1.04105e+05    2.80732e+05   -1.71860e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20867e+04   -1.73131e+06    3.48501e+05   -1.38281e+06   -1.20604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11911e+02    5.44406e+01    3.84903e-06

           Step           Time
       26620000    53240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51465e+03    1.84349e+04    1.25184e+04    1.13208e+03   -2.92169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46091e+03    1.03568e+05    2.78220e+05   -1.71901e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18689e+04   -1.72984e+06    3.50232e+05   -1.37961e+06   -1.20604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14320e+02   -2.12011e+02    2.98996e-02    3.83492e-06

           Step           Time
       26625000    53250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42492e+03    1.82920e+04    1.23935e+04    1.11977e+03   -2.86807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61654e+03    1.03276e+05    2.76979e+05   -1.71085e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20680e+04   -1.72840e+06    3.48854e+05   -1.37955e+06   -1.20602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.10005e+02   -1.08969e+02    4.03562e-06

           Step           Time
       26630000    53260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56978e+03    1.81885e+04    1.23018e+04    1.16553e+03   -2.74144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46458e+03    1.03769e+05    2.79853e+05   -1.71758e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20867e+04   -1.72965e+06    3.48992e+05   -1.38066e+06   -1.20595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.11659e+02    2.94722e+01    3.83661e-06

           Step           Time
       26635000    53270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56194e+03    1.82106e+04    1.23980e+04    1.10489e+03   -2.84162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53962e+03    1.03405e+05    2.77357e+05   -1.71672e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.73254e+06    3.49388e+05   -1.38316e+06   -1.20595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11447e+02   -1.00614e+02    3.89454e-06

           Step           Time
       26640000    53280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30334e+03    1.82109e+04    1.24869e+04    1.06137e+03   -2.91873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59594e+03    1.03872e+05    2.78870e+05   -1.71350e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21641e+04   -1.73065e+06    3.48122e+05   -1.38253e+06   -1.20589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.10656e+02   -2.31234e+01    3.72514e-06

           Step           Time
       26645000    53290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32389e+03    1.84031e+04    1.23266e+04    1.08554e+03   -2.87909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48246e+03    1.02851e+05    2.80344e+05   -1.71627e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20217e+04   -1.73130e+06    3.49563e+05   -1.38174e+06   -1.20589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.11338e+02    2.85010e+01    3.79742e-06

           Step           Time
       26650000    53300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78007e+03    1.85028e+04    1.22726e+04    1.20865e+03   -2.83393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52471e+03    1.03459e+05    2.77491e+05   -1.71426e+04   -2.14615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19495e+04   -1.72894e+06    3.49836e+05   -1.37911e+06   -1.20584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13964e+02   -2.10842e+02   -1.38623e+02    3.84606e-06

           Step           Time
       26655000    53310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51770e+03    1.87430e+04    1.23746e+04    1.16770e+03   -2.86663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46105e+03    1.03823e+05    2.79429e+05   -1.71551e+04   -2.14563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21544e+04   -1.72598e+06    3.48726e+05   -1.37726e+06   -1.20579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11151e+02    5.13710e+01    3.90665e-06

           Step           Time
       26660000    53320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66126e+03    1.82104e+04    1.24481e+04    1.13021e+03   -2.86724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42017e+03    1.03617e+05    2.79527e+05   -1.71285e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20793e+04   -1.72822e+06    3.48447e+05   -1.37977e+06   -1.20577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10498e+02    1.65511e+00    3.85527e-06

           Step           Time
       26665000    53330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70856e+03    1.77481e+04    1.25847e+04    1.10713e+03   -2.90374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56118e+03    1.03693e+05    2.79074e+05   -1.71430e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21816e+04   -1.73019e+06    3.47440e+05   -1.38275e+06   -1.20576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11814e+02   -2.10852e+02    1.43037e+01    3.86895e-06

           Step           Time
       26670000    53340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50354e+03    1.78935e+04    1.25999e+04    1.12300e+03   -2.92809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43572e+03    1.03808e+05    2.79203e+05   -1.72037e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20493e+04   -1.73153e+06    3.48232e+05   -1.38330e+06   -1.20575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.12347e+02   -3.85899e+01    3.85255e-06

           Step           Time
       26675000    53350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31543e+03    1.85300e+04    1.25486e+04    1.07304e+03   -2.87279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55051e+03    1.04138e+05    2.81587e+05   -1.72038e+04   -2.15313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20618e+04   -1.73140e+06    3.47253e+05   -1.38415e+06   -1.20565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11646e+02   -2.12348e+02    7.87274e+01    3.72071e-06

           Step           Time
       26680000    53360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67941e+03    1.82481e+04    1.24644e+04    1.04644e+03   -2.90033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55516e+03    1.03651e+05    2.79616e+05   -1.71338e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21598e+04   -1.72883e+06    3.49195e+05   -1.37964e+06   -1.20568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.10627e+02   -2.53074e+00    3.78685e-06

           Step           Time
       26685000    53370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52610e+03    1.77509e+04    1.26102e+04    1.08426e+03   -2.89327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60612e+03    1.04010e+05    2.79833e+05   -1.71688e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23717e+04   -1.72854e+06    3.49425e+05   -1.37911e+06   -1.20562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.11488e+02    2.85586e+01    3.94892e-06

           Step           Time
       26690000    53380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55852e+03    1.81306e+04    1.25960e+04    1.17211e+03   -2.81029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47182e+03    1.03772e+05    2.76483e+05   -1.71287e+04   -2.14303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22316e+04   -1.72656e+06    3.50695e+05   -1.37586e+06   -1.20561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14735e+02   -2.10501e+02   -9.21694e+01    3.85781e-06

           Step           Time
       26695000    53390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36965e+03    1.79771e+04    1.26074e+04    1.08679e+03   -2.82055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57497e+03    1.04094e+05    2.79197e+05   -1.71725e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21786e+04   -1.73029e+06    3.47188e+05   -1.38310e+06   -1.20551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11588e+02   -2.11577e+02    3.47522e+01    3.67356e-06

           Step           Time
       26700000    53400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57579e+03    1.80143e+04    1.24654e+04    1.01985e+03   -2.85633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55006e+03    1.04313e+05    2.78349e+05   -1.71559e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22087e+04   -1.72808e+06    3.48731e+05   -1.37935e+06   -1.20552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.11169e+02   -2.72280e+01    3.94960e-06

           Step           Time
       26705000    53410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48348e+03    1.83083e+04    1.23465e+04    1.04598e+03   -2.93654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52973e+03    1.03260e+05    2.80088e+05   -1.72213e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21785e+04   -1.73131e+06    3.48361e+05   -1.38294e+06   -1.20546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.12781e+02    4.73557e+01    3.91322e-06

           Step           Time
       26710000    53420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53509e+03    1.81176e+04    1.25835e+04    1.14428e+03   -2.93384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60111e+03    1.03871e+05    2.76808e+05   -1.71373e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22010e+04   -1.72921e+06    3.48975e+05   -1.38024e+06   -1.20548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10713e+02   -1.65453e+01    3.72015e-06

           Step           Time
       26715000    53430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48630e+03    1.81439e+04    1.23597e+04    1.07476e+03   -2.87066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62047e+03    1.03923e+05    2.78207e+05   -1.71779e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21801e+04   -1.73200e+06    3.50411e+05   -1.38159e+06   -1.20542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14480e+02   -2.11711e+02   -7.26900e+00    3.79007e-06

           Step           Time
       26720000    53440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43986e+03    1.80067e+04    1.24328e+04    1.01122e+03   -2.92393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63164e+03    1.04023e+05    2.82085e+05   -1.71740e+04   -2.15532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20707e+04   -1.73372e+06    3.49059e+05   -1.38466e+06   -1.20538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.11615e+02    1.33509e+02    3.70410e-06

           Step           Time
       26725000    53450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46274e+03    1.86632e+04    1.26347e+04    1.14621e+03   -2.97957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52542e+03    1.03428e+05    2.77630e+05   -1.71562e+04   -2.14474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20644e+04   -1.72732e+06    3.48514e+05   -1.37881e+06   -1.20531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11178e+02    5.56908e+00    3.82195e-06

           Step           Time
       26730000    53460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69176e+03    1.79890e+04    1.23456e+04    1.08184e+03   -2.80692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63558e+03    1.03431e+05    2.79021e+05   -1.71086e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21617e+04   -1.72844e+06    3.48494e+05   -1.37995e+06   -1.20530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10008e+02   -1.30253e+01    4.04729e-06

           Step           Time
       26735000    53470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73301e+03    1.81543e+04    1.22729e+04    1.06648e+03   -2.80331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59063e+03    1.03995e+05    2.79794e+05   -1.71161e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20198e+04   -1.72822e+06    3.49209e+05   -1.37901e+06   -1.20526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.10193e+02   -5.76854e+01    3.89682e-06

           Step           Time
       26740000    53480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82122e+03    1.83024e+04    1.24711e+04    1.03564e+03   -2.76415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42565e+03    1.03372e+05    2.79519e+05   -1.71830e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23177e+04   -1.72878e+06    3.47585e+05   -1.38120e+06   -1.20524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11944e+02   -2.11836e+02    2.73321e+00    3.76986e-06

           Step           Time
       26745000    53490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46070e+03    1.82801e+04    1.23323e+04    1.02318e+03   -2.90015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43399e+03    1.03906e+05    2.79152e+05   -1.71698e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22323e+04   -1.73151e+06    3.48182e+05   -1.38333e+06   -1.20525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11513e+02   -4.41464e+01    3.77381e-06

           Step           Time
       26750000    53500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39200e+03    1.79497e+04    1.24753e+04    1.07176e+03   -2.94904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58145e+03    1.04032e+05    2.78447e+05   -1.71914e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.73128e+06    3.48791e+05   -1.38249e+06   -1.20525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.12042e+02   -2.11069e+00    3.78894e-06

           Step           Time
       26755000    53510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58640e+03    1.86227e+04    1.23160e+04    1.07491e+03   -2.91022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64012e+03    1.03859e+05    2.78556e+05   -1.72006e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.72985e+06    3.49009e+05   -1.38084e+06   -1.20516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.12270e+02    3.92905e+01    3.85973e-06

           Step           Time
       26760000    53520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55132e+03    1.82859e+04    1.25348e+04    1.02088e+03   -3.01954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54422e+03    1.03685e+05    2.77470e+05   -1.71894e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20627e+04   -1.73056e+06    3.49455e+05   -1.38111e+06   -1.20514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.11994e+02   -7.05832e+01    3.74354e-06

           Step           Time
       26765000    53530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71930e+03    1.83067e+04    1.23731e+04    1.03536e+03   -2.81433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50390e+03    1.03968e+05    2.78579e+05   -1.71392e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20179e+04   -1.73134e+06    3.47728e+05   -1.38361e+06   -1.20504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.10758e+02   -9.81454e+01    3.82916e-06

           Step           Time
       26770000    53540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67732e+03    1.81170e+04    1.22797e+04    1.14109e+03   -2.85730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47553e+03    1.04020e+05    2.77593e+05   -1.71850e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19104e+04   -1.72908e+06    3.48280e+05   -1.38080e+06   -1.20509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.11885e+02   -2.94223e+01    3.84798e-06

           Step           Time
       26775000    53550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66847e+03    1.88120e+04    1.24270e+04    1.07442e+03   -2.97118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44635e+03    1.03846e+05    2.78148e+05   -1.71465e+04   -2.14432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22259e+04   -1.72579e+06    3.48415e+05   -1.37737e+06   -1.20503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10937e+02   -5.16699e+01    3.79841e-06

           Step           Time
       26780000    53560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88100e+03    1.80694e+04    1.24461e+04    1.10889e+03   -2.91650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43391e+03    1.03825e+05    2.78714e+05   -1.71586e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20500e+04   -1.73144e+06    3.49411e+05   -1.38202e+06   -1.20506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11236e+02   -1.00458e+02    3.90750e-06

           Step           Time
       26785000    53570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32573e+03    1.83866e+04    1.22893e+04    1.08642e+03   -2.84904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53286e+03    1.03990e+05    2.78683e+05   -1.71959e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19432e+04   -1.73195e+06    3.47540e+05   -1.38441e+06   -1.20496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.12155e+02   -2.89753e+01    3.65726e-06

           Step           Time
       26790000    53580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54142e+03    1.82279e+04    1.23243e+04    1.11690e+03   -2.91580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55697e+03    1.03800e+05    2.78962e+05   -1.71425e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20930e+04   -1.73010e+06    3.49294e+05   -1.38080e+06   -1.20498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.10840e+02   -4.59422e+01    3.73174e-06

           Step           Time
       26795000    53590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49038e+03    1.79049e+04    1.24636e+04    1.13744e+03   -3.00783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63071e+03    1.04597e+05    2.77961e+05   -1.71492e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20484e+04   -1.72690e+06    3.48778e+05   -1.37812e+06   -1.20493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11004e+02    6.93471e+01    3.86181e-06

           Step           Time
       26800000    53600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54819e+03    1.83290e+04    1.24059e+04    1.00476e+03   -2.82676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47946e+03    1.04030e+05    2.79886e+05   -1.72083e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21184e+04   -1.73011e+06    3.49050e+05   -1.38106e+06   -1.20489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.12460e+02    7.37363e+01    3.81910e-06

           Step           Time
       26805000    53610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64704e+03    1.84371e+04    1.23197e+04    1.08361e+03   -2.99007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47897e+03    1.03706e+05    2.77576e+05   -1.71468e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18653e+04   -1.73082e+06    3.47350e+05   -1.38347e+06   -1.20484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11733e+02   -2.10946e+02   -1.43598e+02    3.72900e-06

           Step           Time
       26810000    53620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29695e+03    1.84174e+04    1.24988e+04    1.12545e+03   -2.79938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52889e+03    1.03932e+05    2.79191e+05   -1.71729e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21353e+04   -1.72877e+06    3.47788e+05   -1.38098e+06   -1.20478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.11587e+02    4.01769e+01    3.77006e-06

           Step           Time
       26815000    53630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38824e+03    1.83936e+04    1.26180e+04    1.12126e+03   -2.88183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65832e+03    1.04408e+05    2.80018e+05   -1.71500e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20685e+04   -1.72985e+06    3.50074e+05   -1.37978e+06   -1.20476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14177e+02   -2.11026e+02    5.35717e+01    3.87940e-06

           Step           Time
       26820000    53640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28162e+03    1.84564e+04    1.24617e+04    1.08799e+03   -2.89105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69816e+03    1.03698e+05    2.80631e+05   -1.71805e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19525e+04   -1.73196e+06    3.50488e+05   -1.38147e+06   -1.20476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14550e+02   -2.11774e+02    1.38082e+02    3.75450e-06

           Step           Time
       26825000    53650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62218e+03    1.85146e+04    1.24378e+04    1.03403e+03   -2.88324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59751e+03    1.04084e+05    2.80008e+05   -1.71641e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.73011e+06    3.52258e+05   -1.37785e+06   -1.20473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16138e+02   -2.11371e+02    2.57369e+01    3.85811e-06

           Step           Time
       26830000    53660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56822e+03    1.84327e+04    1.26148e+04    1.11586e+03   -2.87973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51039e+03    1.03750e+05    2.81605e+05   -1.71740e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21908e+04   -1.72736e+06    3.49877e+05   -1.37748e+06   -1.20471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14001e+02   -2.11614e+02    1.15687e+02    3.74108e-06

           Step           Time
       26835000    53670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45120e+03    1.80846e+04    1.24792e+04    1.03500e+03   -2.90429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52512e+03    1.04023e+05    2.79599e+05   -1.71644e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22201e+04   -1.72835e+06    3.47796e+05   -1.38055e+06   -1.20465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.11378e+02   -1.43717e+00    3.77972e-06

           Step           Time
       26840000    53680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41929e+03    1.80988e+04    1.24264e+04    1.07972e+03   -2.85802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56149e+03    1.03660e+05    2.78406e+05   -1.71700e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.73129e+06    3.48538e+05   -1.38276e+06   -1.20458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.11515e+02   -4.07359e+01    3.86863e-06

           Step           Time
       26845000    53690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59662e+03    1.85241e+04    1.24889e+04    1.06982e+03   -2.87461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42919e+03    1.03909e+05    2.77088e+05   -1.71534e+04   -2.14441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20306e+04   -1.72730e+06    3.46866e+05   -1.38044e+06   -1.20454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11298e+02   -2.11107e+02   -5.57902e+01    3.70932e-06

           Step           Time
       26850000    53700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37820e+03    1.82659e+04    1.26223e+04    1.12402e+03   -2.93513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63542e+03    1.03578e+05    2.76666e+05   -1.71554e+04   -2.14565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20927e+04   -1.72937e+06    3.48696e+05   -1.38068e+06   -1.20460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11156e+02   -4.05759e+01    3.68463e-06

           Step           Time
       26855000    53710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51985e+03    1.80910e+04    1.24975e+04    1.08505e+03   -2.94250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56472e+03    1.04256e+05    2.78585e+05   -1.71653e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21728e+04   -1.73044e+06    3.49969e+05   -1.38047e+06   -1.20453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14084e+02   -2.11402e+02    2.66035e+01    3.92948e-06

           Step           Time
       26860000    53720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59487e+03    1.79752e+04    1.24877e+04    1.07855e+03   -2.96797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57843e+03    1.03663e+05    2.79884e+05   -1.71729e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20654e+04   -1.73179e+06    3.46768e+05   -1.38502e+06   -1.20453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11210e+02   -2.11588e+02    5.71523e+01    3.79908e-06

           Step           Time
       26865000    53730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44101e+03    1.83824e+04    1.22401e+04    1.05504e+03   -2.70993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50730e+03    1.03787e+05    2.78211e+05   -1.71630e+04   -2.14615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22576e+04   -1.72814e+06    3.48074e+05   -1.38007e+06   -1.20450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11344e+02   -2.24091e+01    3.92427e-06

           Step           Time
       26870000    53740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43475e+03    1.83976e+04    1.24033e+04    1.08434e+03   -2.87650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53222e+03    1.03810e+05    2.77654e+05   -1.71802e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19552e+04   -1.73344e+06    3.49704e+05   -1.38373e+06   -1.20448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11766e+02   -9.05310e+01    3.80649e-06

           Step           Time
       26875000    53750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70641e+03    1.83415e+04    1.23450e+04    1.09488e+03   -2.85559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48778e+03    1.02845e+05    2.81499e+05   -1.71437e+04   -2.15105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21638e+04   -1.73056e+06    3.49753e+05   -1.38081e+06   -1.20442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.10870e+02    7.83957e+00    3.98655e-06

           Step           Time
       26880000    53760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75466e+03    1.84301e+04    1.23429e+04    1.06286e+03   -2.94504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44187e+03    1.03291e+05    2.78636e+05   -1.71866e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21426e+04   -1.72926e+06    3.50312e+05   -1.37895e+06   -1.20445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14392e+02   -2.11926e+02   -4.68888e+01    3.83027e-06

           Step           Time
       26885000    53770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30503e+03    1.81749e+04    1.25247e+04    1.13533e+03   -2.89766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61075e+03    1.03415e+05    2.79861e+05   -1.71703e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18826e+04   -1.73050e+06    3.48194e+05   -1.38231e+06   -1.20439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.11524e+02    4.00163e+01    3.75907e-06

           Step           Time
       26890000    53780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45724e+03    1.78791e+04    1.24423e+04    1.06581e+03   -2.93268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51018e+03    1.04205e+05    2.79523e+05   -1.71954e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23196e+04   -1.73190e+06    3.48160e+05   -1.38374e+06   -1.20440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.12142e+02   -2.93932e+01    3.94863e-06

           Step           Time
       26895000    53790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42144e+03    1.80929e+04    1.25314e+04    1.08160e+03   -2.90348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62640e+03    1.03245e+05    2.81332e+05   -1.72196e+04   -2.15307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18695e+04   -1.73299e+06    3.47862e+05   -1.38513e+06   -1.20436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12192e+02   -2.12739e+02    1.65289e+02    3.87754e-06

           Step           Time
       26900000    53800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64861e+03    1.81571e+04    1.24325e+04    1.16149e+03   -2.88697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49882e+03    1.04105e+05    2.77613e+05   -1.71279e+04   -2.14541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22094e+04   -1.72760e+06    3.49240e+05   -1.37836e+06   -1.20433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10481e+02   -9.95203e+01    3.83564e-06

           Step           Time
       26905000    53810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49490e+03    1.83828e+04    1.24787e+04    1.14574e+03   -2.86122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50625e+03    1.03474e+05    2.78727e+05   -1.71177e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20761e+04   -1.73002e+06    3.48920e+05   -1.38110e+06   -1.20426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10231e+02   -3.42843e+01    3.78490e-06

           Step           Time
       26910000    53820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57996e+03    1.81031e+04    1.25328e+04    1.08755e+03   -2.91575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63033e+03    1.03490e+05    2.79364e+05   -1.71545e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21501e+04   -1.73028e+06    3.47644e+05   -1.38263e+06   -1.20421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11997e+02   -2.11136e+02    2.56951e+01    3.79147e-06

           Step           Time
       26915000    53830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64266e+03    1.86005e+04    1.27428e+04    1.07580e+03   -2.95650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39652e+03    1.03513e+05    2.79637e+05   -1.71837e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19975e+04   -1.72797e+06    3.48801e+05   -1.37917e+06   -1.20417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11854e+02    3.81576e+01    3.74720e-06

           Step           Time
       26920000    53840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80655e+03    1.87347e+04    1.23395e+04    1.03182e+03   -2.93396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47714e+03    1.03373e+05    2.80835e+05   -1.71623e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20058e+04   -1.73028e+06    3.49468e+05   -1.38081e+06   -1.20413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13634e+02   -2.11327e+02    5.41737e+01    3.83522e-06

           Step           Time
       26925000    53850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50338e+03    1.81860e+04    1.26005e+04    1.06878e+03   -3.04580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31627e+03    1.03864e+05    2.78250e+05   -1.71415e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.73001e+06    3.50951e+05   -1.37906e+06   -1.20415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14965e+02   -2.10816e+02   -1.43947e+02    3.86225e-06

           Step           Time
       26930000    53860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55375e+03    1.81080e+04    1.24322e+04    1.00503e+03   -2.83160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53152e+03    1.03585e+05    2.78044e+05   -1.71787e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21538e+04   -1.73022e+06    3.47744e+05   -1.38247e+06   -1.20409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12087e+02   -2.11730e+02   -4.91828e-01    3.72194e-06

           Step           Time
       26935000    53870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71059e+03    1.80382e+04    1.24340e+04    9.96113e+02   -2.89105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56552e+03    1.03104e+05    2.80306e+05   -1.72003e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19717e+04   -1.73026e+06    3.48457e+05   -1.38181e+06   -1.20411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.12263e+02    5.16982e+01    3.77482e-06

           Step           Time
       26940000    53880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59068e+03    1.85100e+04    1.24341e+04    1.14121e+03   -2.91573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48808e+03    1.03073e+05    2.75370e+05   -1.71476e+04   -2.14345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20880e+04   -1.72882e+06    3.48801e+05   -1.38002e+06   -1.20407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10967e+02   -1.38529e+02    3.86305e-06

           Step           Time
       26945000    53890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60033e+03    1.82934e+04    1.25934e+04    1.15144e+03   -3.01938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43164e+03    1.03482e+05    2.78503e+05   -1.71678e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20698e+04   -1.72944e+06    3.49055e+05   -1.38038e+06   -1.20403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11463e+02   -6.70049e+00    3.66999e-06

           Step           Time
       26950000    53900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55846e+03    1.80645e+04    1.25598e+04    1.10109e+03   -2.91859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59127e+03    1.03924e+05    2.79393e+05   -1.71678e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19553e+04   -1.73021e+06    3.48145e+05   -1.38207e+06   -1.20395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.11462e+02   -1.09698e+01    3.61523e-06

           Step           Time
       26955000    53910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63518e+03    1.83286e+04    1.24852e+04    1.13982e+03   -2.91794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51155e+03    1.03692e+05    2.79190e+05   -1.71735e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20806e+04   -1.72964e+06    3.47623e+05   -1.38202e+06   -1.20394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11978e+02   -2.11602e+02   -2.57250e+01    3.79931e-06

           Step           Time
       26960000    53920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41384e+03    1.83065e+04    1.24692e+04    1.08861e+03   -2.90908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66282e+03    1.03280e+05    2.79363e+05   -1.71291e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21355e+04   -1.72881e+06    3.49395e+05   -1.37941e+06   -1.20394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10511e+02    5.63339e+01    3.89441e-06

           Step           Time
       26965000    53930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66633e+03    1.83585e+04    1.24006e+04    1.12036e+03   -2.91854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45557e+03    1.03013e+05    2.79463e+05   -1.71603e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19257e+04   -1.72883e+06    3.49075e+05   -1.37976e+06   -1.20391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.11277e+02    1.46821e+01    3.68538e-06

           Step           Time
       26970000    53940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42005e+03    1.83069e+04    1.23653e+04    1.05372e+03   -2.96916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47267e+03    1.03222e+05    2.80158e+05   -1.71614e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21461e+04   -1.73231e+06    3.47566e+05   -1.38474e+06   -1.20385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11927e+02   -2.11306e+02   -1.24761e+01    3.73487e-06

           Step           Time
       26975000    53950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71826e+03    1.90090e+04    1.23892e+04    1.12015e+03   -2.98719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40284e+03    1.03093e+05    2.78508e+05   -1.71365e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20435e+04   -1.73030e+06    3.47961e+05   -1.38234e+06   -1.20382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.10692e+02   -6.57360e+01    3.76850e-06

           Step           Time
       26980000    53960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50539e+03    1.84072e+04    1.24696e+04    1.11073e+03   -2.88835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61109e+03    1.03224e+05    2.79071e+05   -1.71609e+04   -2.14551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21304e+04   -1.72703e+06    3.50222e+05   -1.37681e+06   -1.20383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14311e+02   -2.11294e+02    9.94132e+01    3.90670e-06

           Step           Time
       26985000    53970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59216e+03    1.81174e+04    1.25209e+04    1.04261e+03   -2.83929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50344e+03    1.03562e+05    2.77903e+05   -1.71982e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21317e+04   -1.73084e+06    3.46886e+05   -1.38396e+06   -1.20377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11317e+02   -2.12210e+02   -9.94230e+01    3.82168e-06

           Step           Time
       26990000    53980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73727e+03    1.81051e+04    1.24474e+04    1.03892e+03   -2.94358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55494e+03    1.03369e+05    2.81504e+05   -1.71589e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22589e+04   -1.73072e+06    3.48649e+05   -1.38208e+06   -1.20378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11244e+02    9.69055e+01    3.67034e-06

           Step           Time
       26995000    53990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42572e+03    1.80576e+04    1.24934e+04    1.12555e+03   -2.90498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51117e+03    1.03590e+05    2.75562e+05   -1.71287e+04   -2.14424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20489e+04   -1.72946e+06    3.48568e+05   -1.38089e+06   -1.20376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10501e+02   -1.50746e+02    3.74636e-06

           Step           Time
       27000000    54000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50780e+03    1.80671e+04    1.23321e+04    1.05954e+03   -2.91039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53173e+03    1.03444e+05    2.81276e+05   -1.72185e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18402e+04   -1.73337e+06    3.48870e+05   -1.38450e+06   -1.20369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.12711e+02    1.19602e+02    3.66278e-06

           Step           Time
       27005000    54010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64922e+03    1.81204e+04    1.24161e+04    1.08785e+03   -2.93842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44691e+03    1.02795e+05    2.78207e+05   -1.71762e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19323e+04   -1.73193e+06    3.48019e+05   -1.38392e+06   -1.20367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.11669e+02   -6.14185e+01    3.92662e-06

           Step           Time
       27010000    54020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71544e+03    1.78863e+04    1.23549e+04    1.05278e+03   -3.03168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40264e+03    1.03540e+05    2.78786e+05   -1.71294e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19861e+04   -1.73085e+06    3.49339e+05   -1.38151e+06   -1.20365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.10519e+02   -1.35055e+02    3.87188e-06

           Step           Time
       27015000    54030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60047e+03    1.82584e+04    1.24136e+04    1.12893e+03   -2.87837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52467e+03    1.03692e+05    2.77946e+05   -1.71735e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22044e+04   -1.73099e+06    3.48918e+05   -1.38207e+06   -1.20357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11604e+02   -4.02856e+01    3.90336e-06

           Step           Time
       27020000    54040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59799e+03    1.85006e+04    1.23242e+04    1.10376e+03   -2.99464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47423e+03    1.03536e+05    2.81141e+05   -1.71916e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19971e+04   -1.73155e+06    3.48956e+05   -1.38259e+06   -1.20349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.12047e+02    3.00214e+01    3.74517e-06

Writing checkpoint, step 27022300 at Thu Dec 14 01:29:24 2023


           Step           Time
       27025000    54050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68958e+03    1.82710e+04    1.25176e+04    1.11491e+03   -2.86201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61179e+03    1.03464e+05    2.81600e+05   -1.71385e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.73118e+06    3.49326e+05   -1.38185e+06   -1.20349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.10741e+02   -1.54752e+00    3.76144e-06

           Step           Time
       27030000    54060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40842e+03    1.81283e+04    1.24980e+04    1.07211e+03   -2.92974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54427e+03    1.03847e+05    2.78504e+05   -1.71834e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21095e+04   -1.73036e+06    3.47427e+05   -1.38293e+06   -1.20346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11802e+02   -2.11847e+02   -2.79405e+01    3.71224e-06

           Step           Time
       27035000    54070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60047e+03    1.82246e+04    1.25359e+04    1.15493e+03   -2.86206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62590e+03    1.03687e+05    2.77121e+05   -1.71463e+04   -2.14543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21327e+04   -1.72835e+06    3.50635e+05   -1.37772e+06   -1.20346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14681e+02   -2.10933e+02   -4.35574e+01    3.91959e-06

           Step           Time
       27040000    54080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53871e+03    1.84781e+04    1.22794e+04    1.07831e+03   -2.87613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51254e+03    1.02793e+05    2.80030e+05   -1.72200e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20644e+04   -1.73041e+06    3.47236e+05   -1.38317e+06   -1.20340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11630e+02   -2.12750e+02    2.27536e+01    3.79983e-06

           Step           Time
       27045000    54090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71072e+03    1.83971e+04    1.22818e+04    1.09060e+03   -2.80221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50233e+03    1.02914e+05    2.79920e+05   -1.71433e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22048e+04   -1.72959e+06    3.49076e+05   -1.38051e+06   -1.20338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.10860e+02    1.27263e+00    3.87079e-06

           Step           Time
       27050000    54100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66299e+03    1.84526e+04    1.25439e+04    1.08593e+03   -2.85513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41879e+03    1.03241e+05    2.79480e+05   -1.71486e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20205e+04   -1.72934e+06    3.47697e+05   -1.38164e+06   -1.20333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.10991e+02   -6.77919e+01    3.84617e-06

           Step           Time
       27055000    54110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69988e+03    1.81150e+04    1.26386e+04    1.11278e+03   -2.95772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59951e+03    1.03350e+05    2.78153e+05   -1.71382e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21817e+04   -1.73006e+06    3.47888e+05   -1.38218e+06   -1.20335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.10734e+02   -4.27408e+01    3.81974e-06

           Step           Time
       27060000    54120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47221e+03    1.82794e+04    1.23605e+04    1.15950e+03   -2.84623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61482e+03    1.03049e+05    2.80218e+05   -1.71677e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20760e+04   -1.73118e+06    3.48501e+05   -1.38268e+06   -1.20333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11460e+02    6.36740e+01    3.69278e-06

           Step           Time
       27065000    54130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25691e+03    1.82073e+04    1.23444e+04    1.03569e+03   -2.91503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56571e+03    1.03576e+05    2.76993e+05   -1.71849e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.73258e+06    3.48780e+05   -1.38380e+06   -1.20330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11883e+02   -7.13834e+01    3.83938e-06

           Step           Time
       27070000    54140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54077e+03    1.85435e+04    1.25807e+04    1.16345e+03   -2.96314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50183e+03    1.03284e+05    2.78426e+05   -1.71431e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20700e+04   -1.72909e+06    3.50327e+05   -1.37876e+06   -1.20328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14405e+02   -2.10856e+02   -7.94940e+01    3.75185e-06

           Step           Time
       27075000    54150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48492e+03    1.82193e+04    1.25389e+04    1.10584e+03   -2.88403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72340e+03    1.03200e+05    2.79006e+05   -1.71922e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19502e+04   -1.73070e+06    3.47187e+05   -1.38352e+06   -1.20322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11587e+02   -2.12063e+02    5.95054e+01    3.83752e-06

           Step           Time
       27080000    54160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32935e+03    1.82941e+04    1.23027e+04    1.07821e+03   -2.83027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58896e+03    1.03291e+05    2.80101e+05   -1.71533e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19646e+04   -1.73134e+06    3.49379e+05   -1.38197e+06   -1.20322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.11106e+02    9.37566e+01    3.72934e-06

           Step           Time
       27085000    54170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37428e+03    1.83735e+04    1.23779e+04    1.04442e+03   -2.87481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54191e+03    1.03651e+05    2.80690e+05   -1.71763e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20400e+04   -1.72900e+06    3.48261e+05   -1.38074e+06   -1.20320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.11671e+02    1.25427e+02    3.89501e-06

           Step           Time
       27090000    54180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82516e+03    1.82248e+04    1.25048e+04    1.07383e+03   -2.83453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48846e+03    1.03431e+05    2.79395e+05   -1.71117e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22905e+04   -1.72893e+06    3.48954e+05   -1.37998e+06   -1.20316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10084e+02   -1.41819e+02    3.64798e-06

           Step           Time
       27095000    54190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71620e+03    1.80166e+04    1.25167e+04    1.02711e+03   -2.85239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49052e+03    1.02763e+05    2.79818e+05   -1.71475e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20351e+04   -1.73158e+06    3.48479e+05   -1.38310e+06   -1.20315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10963e+02   -4.15857e+01    3.76384e-06

           Step           Time
       27100000    54200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43092e+03    1.84021e+04    1.25322e+04    1.08895e+03   -2.96498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64694e+03    1.03182e+05    2.77814e+05   -1.71762e+04   -2.14521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20260e+04   -1.72823e+06    3.48293e+05   -1.37994e+06   -1.20312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.11669e+02    1.49707e+01    3.79407e-06

           Step           Time
       27105000    54210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66179e+03    1.82478e+04    1.24842e+04    1.18129e+03   -2.90552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54406e+03    1.03535e+05    2.79952e+05   -1.71596e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20956e+04   -1.73001e+06    3.50399e+05   -1.37961e+06   -1.20310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.11260e+02   -2.95821e+01    3.71308e-06

           Step           Time
       27110000    54220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62318e+03    1.79844e+04    1.23958e+04    1.02923e+03   -2.83248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56716e+03    1.03570e+05    2.77519e+05   -1.71498e+04   -2.14489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24392e+04   -1.72775e+06    3.50343e+05   -1.37740e+06   -1.20308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14420e+02   -2.11019e+02   -3.20836e+01    3.84735e-06

           Step           Time
       27115000    54230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43597e+03    1.82371e+04    1.23802e+04    9.86978e+02   -2.86345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53114e+03    1.03933e+05    2.80153e+05   -1.71812e+04   -2.15175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19636e+04   -1.73218e+06    3.48708e+05   -1.38347e+06   -1.20305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11791e+02    2.67258e+00    3.87597e-06

           Step           Time
       27120000    54240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64431e+03    1.77872e+04    1.25176e+04    1.05380e+03   -2.94755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49700e+03    1.03463e+05    2.78078e+05   -1.71970e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21012e+04   -1.73188e+06    3.47291e+05   -1.38459e+06   -1.20300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11680e+02   -2.12181e+02   -5.26482e+01    3.81068e-06

           Step           Time
       27125000    54250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48263e+03    1.81574e+04    1.23980e+04    1.15552e+03   -2.86740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48728e+03    1.03478e+05    2.77834e+05   -1.71466e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23495e+04   -1.72953e+06    3.49377e+05   -1.38016e+06   -1.20296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.10941e+02   -1.36982e+02    3.87519e-06

           Step           Time
       27130000    54260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37290e+03    1.86275e+04    1.24890e+04    1.10365e+03   -2.90674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55655e+03    1.03215e+05    2.79733e+05   -1.71519e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19898e+04   -1.72909e+06    3.47434e+05   -1.38166e+06   -1.20295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11809e+02   -2.11071e+02    5.75529e+01    3.78744e-06

           Step           Time
       27135000    54270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66035e+03    1.84268e+04    1.24625e+04    1.11570e+03   -2.82693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55384e+03    1.03666e+05    2.79430e+05   -1.71773e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20494e+04   -1.72844e+06    3.48708e+05   -1.37973e+06   -1.20289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11697e+02    3.68357e+01    3.76570e-06

           Step           Time
       27140000    54280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47902e+03    1.79472e+04    1.26298e+04    1.13608e+03   -2.97033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50019e+03    1.03681e+05    2.77196e+05   -1.71662e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.73144e+06    3.48673e+05   -1.38277e+06   -1.20290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11423e+02   -7.34049e+01    3.90419e-06

           Step           Time
       27145000    54290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40833e+03    1.84023e+04    1.25470e+04    1.03122e+03   -2.93257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50669e+03    1.03365e+05    2.79800e+05   -1.71489e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20911e+04   -1.72966e+06    3.48397e+05   -1.38126e+06   -1.20288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.10996e+02    3.09124e+01    3.76831e-06

           Step           Time
       27150000    54300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50623e+03    1.80798e+04    1.23529e+04    1.05640e+03   -2.84655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48660e+03    1.03464e+05    2.80256e+05   -1.71536e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21130e+04   -1.72946e+06    3.47274e+05   -1.38219e+06   -1.20286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11665e+02   -2.11113e+02   -3.57654e+01    3.92046e-06

           Step           Time
       27155000    54310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74924e+03    1.82059e+04    1.25635e+04    1.08784e+03   -2.89815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49740e+03    1.03902e+05    2.78321e+05   -1.71456e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22386e+04   -1.72904e+06    3.49060e+05   -1.37998e+06   -1.20281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10916e+02   -9.77104e+01    3.89552e-06

           Step           Time
       27160000    54320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59120e+03    1.82541e+04    1.24290e+04    1.15767e+03   -2.88432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59422e+03    1.03114e+05    2.77672e+05   -1.71512e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21116e+04   -1.72940e+06    3.47067e+05   -1.38234e+06   -1.20274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11479e+02   -2.11055e+02   -7.94928e+01    3.66383e-06

           Step           Time
       27165000    54330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64575e+03    1.85930e+04    1.23617e+04    1.05506e+03   -2.80068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39449e+03    1.02906e+05    2.78080e+05   -1.71220e+04   -2.14558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21843e+04   -1.72829e+06    3.48529e+05   -1.37976e+06   -1.20272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.10338e+02   -5.86891e+01    3.95715e-06

           Step           Time
       27170000    54340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75028e+03    1.85701e+04    1.24828e+04    1.06312e+03   -2.87364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46592e+03    1.02888e+05    2.78330e+05   -1.71477e+04   -2.14508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22212e+04   -1.72734e+06    3.48405e+05   -1.37893e+06   -1.20273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.10967e+02   -3.78401e+01    3.86518e-06

           Step           Time
       27175000    54350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71649e+03    1.86233e+04    1.24605e+04    1.13431e+03   -2.76334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50870e+03    1.03144e+05    2.78862e+05   -1.71315e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19903e+04   -1.72870e+06    3.49860e+05   -1.37884e+06   -1.20265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13986e+02   -2.10570e+02   -3.83963e+01    3.96721e-06

           Step           Time
       27180000    54360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30832e+03    1.85883e+04    1.23583e+04    1.09400e+03   -2.89086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55198e+03    1.03405e+05    2.75280e+05   -1.71110e+04   -2.14172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21974e+04   -1.72694e+06    3.48772e+05   -1.37816e+06   -1.20266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10068e+02   -6.79176e+01    3.83468e-06

           Step           Time
       27185000    54370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43644e+03    1.85504e+04    1.24256e+04    1.08900e+03   -2.82130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55502e+03    1.03204e+05    2.78198e+05   -1.71833e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21412e+04   -1.72887e+06    3.48996e+05   -1.37987e+06   -1.20264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11845e+02   -5.31663e+01    4.02576e-06

           Step           Time
       27190000    54380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30425e+03    1.81958e+04    1.22831e+04    1.00881e+03   -2.85493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47739e+03    1.03861e+05    2.78827e+05   -1.71187e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22470e+04   -1.73183e+06    3.47799e+05   -1.38403e+06   -1.20263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.10255e+02   -6.01003e+01    3.97246e-06

           Step           Time
       27195000    54390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54337e+03    1.84182e+04    1.24679e+04    1.11190e+03   -2.90002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59406e+03    1.03904e+05    2.77590e+05   -1.71180e+04   -2.14443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22178e+04   -1.72660e+06    3.48031e+05   -1.37857e+06   -1.20255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.10238e+02   -5.86122e+01    4.09454e-06

           Step           Time
       27200000    54400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66391e+03    1.86585e+04    1.22778e+04    1.08651e+03   -2.74159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49578e+03    1.03216e+05    2.78814e+05   -1.71501e+04   -2.14711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19994e+04   -1.72879e+06    3.50207e+05   -1.37859e+06   -1.20250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14297e+02   -2.11027e+02   -1.02628e+01    3.96611e-06

           Step           Time
       27205000    54410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56794e+03    1.83626e+04    1.22828e+04    1.02938e+03   -2.71707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42991e+03    1.03379e+05    2.81037e+05   -1.71315e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21283e+04   -1.72882e+06    3.47927e+05   -1.38089e+06   -1.20251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.10571e+02    3.93810e+00    3.87841e-06

           Step           Time
       27210000    54420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59810e+03    1.82303e+04    1.24911e+04    1.07620e+03   -2.82538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55715e+03    1.03338e+05    2.78517e+05   -1.71363e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21707e+04   -1.72788e+06    3.49486e+05   -1.37839e+06   -1.20250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.10689e+02    1.55417e+01    3.89577e-06

           Step           Time
       27215000    54430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52548e+03    1.83084e+04    1.23397e+04    1.02772e+03   -2.82738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43576e+03    1.03510e+05    2.79383e+05   -1.71879e+04   -2.14667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19368e+04   -1.72822e+06    3.48139e+05   -1.38008e+06   -1.20248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12441e+02   -2.11957e+02    5.36813e+01    3.93153e-06

           Step           Time
       27220000    54440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62456e+03    1.83123e+04    1.22293e+04    1.07160e+03   -2.94485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49670e+03    1.03586e+05    2.78117e+05   -1.71714e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20858e+04   -1.73066e+06    3.49912e+05   -1.38075e+06   -1.20244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14032e+02   -2.11550e+02   -1.35553e+02    4.00297e-06

           Step           Time
       27225000    54450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57442e+03    1.85067e+04    1.24548e+04    1.10456e+03   -2.91405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61324e+03    1.03346e+05    2.76431e+05   -1.71685e+04   -2.14328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19991e+04   -1.72734e+06    3.47903e+05   -1.37943e+06   -1.20236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11479e+02   -5.18504e+01    3.81278e-06

           Step           Time
       27230000    54460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74219e+03    1.85574e+04    1.26995e+04    1.11264e+03   -3.01612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48012e+03    1.03265e+05    2.78616e+05   -1.71915e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21798e+04   -1.72872e+06    3.50149e+05   -1.37857e+06   -1.20238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14245e+02   -2.12046e+02    3.29914e+01    3.79513e-06

           Step           Time
       27235000    54470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47681e+03    1.83259e+04    1.25572e+04    1.16247e+03   -2.91392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55629e+03    1.03698e+05    2.77859e+05   -1.71433e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19844e+04   -1.73075e+06    3.48814e+05   -1.38193e+06   -1.20233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.10859e+02   -5.95550e+01    3.99032e-06

           Step           Time
       27240000    54480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43293e+03    1.79744e+04    1.23733e+04    1.02174e+03   -2.83969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49635e+03    1.03271e+05    2.78666e+05   -1.71633e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20626e+04   -1.72980e+06    3.49095e+05   -1.38070e+06   -1.20234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11351e+02   -1.72513e+01    3.90472e-06

           Step           Time
       27245000    54490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37452e+03    1.83895e+04    1.24652e+04    1.14013e+03   -2.81792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53089e+03    1.03637e+05    2.81178e+05   -1.71812e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20496e+04   -1.73087e+06    3.48200e+05   -1.38267e+06   -1.20223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11791e+02    1.03765e+02    3.59599e-06

           Step           Time
       27250000    54500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41295e+03    1.76865e+04    1.23398e+04    1.12133e+03   -2.85563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63237e+03    1.04079e+05    2.77931e+05   -1.71898e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21713e+04   -1.73012e+06    3.48315e+05   -1.38181e+06   -1.20223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.12005e+02    1.18329e+01    4.07904e-06

           Step           Time
       27255000    54510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49673e+03    1.84823e+04    1.24242e+04    1.13437e+03   -2.93141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52222e+03    1.03850e+05    2.76466e+05   -1.71436e+04   -2.14431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22813e+04   -1.72773e+06    3.48560e+05   -1.37917e+06   -1.20216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.10868e+02   -6.86782e+01    3.90686e-06

           Step           Time
       27260000    54520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64445e+03    1.79511e+04    1.25502e+04    1.18545e+03   -2.86516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57955e+03    1.03939e+05    2.76980e+05   -1.71481e+04   -2.14497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20477e+04   -1.72811e+06    3.50405e+05   -1.37770e+06   -1.20217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14475e+02   -2.10978e+02   -9.25466e+01    3.79097e-06

           Step           Time
       27265000    54530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41921e+03    1.84046e+04    1.22831e+04    1.12384e+03   -2.88024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49089e+03    1.04052e+05    2.79026e+05   -1.71790e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21124e+04   -1.72962e+06    3.50185e+05   -1.37944e+06   -1.20214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14277e+02   -2.11739e+02    3.50981e+00    3.98333e-06

           Step           Time
       27270000    54540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42848e+03    1.83501e+04    1.25176e+04    1.11333e+03   -2.92001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47861e+03    1.03293e+05    2.79507e+05   -1.71601e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21342e+04   -1.73035e+06    3.49229e+05   -1.38112e+06   -1.20207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11274e+02   -4.02564e+01    3.88996e-06

           Step           Time
       27275000    54550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40060e+03    1.83608e+04    1.24810e+04    1.01605e+03   -2.94323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53283e+03    1.03566e+05    2.79653e+05   -1.71456e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20945e+04   -1.73102e+06    3.49757e+05   -1.38126e+06   -1.20206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.10917e+02    4.20021e+01    3.90691e-06

           Step           Time
       27280000    54560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55054e+03    1.84415e+04    1.24590e+04    1.07022e+03   -2.88771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59015e+03    1.03729e+05    2.77386e+05   -1.71297e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21398e+04   -1.72948e+06    3.49096e+05   -1.38038e+06   -1.20200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10527e+02   -1.07447e+02    3.81108e-06

           Step           Time
       27285000    54570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59708e+03    1.79868e+04    1.24176e+04    1.10193e+03   -3.01242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50372e+03    1.04166e+05    2.81284e+05   -1.71532e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21461e+04   -1.73145e+06    3.51134e+05   -1.38032e+06   -1.20200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15129e+02   -2.11104e+02    6.46598e+01    3.85160e-06

           Step           Time
       27290000    54580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42785e+03    1.84217e+04    1.24593e+04    1.12160e+03   -2.85053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61259e+03    1.03879e+05    2.78527e+05   -1.71905e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20848e+04   -1.73122e+06    3.49313e+05   -1.38191e+06   -1.20192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.12020e+02    3.68723e-01    3.80398e-06

           Step           Time
       27295000    54590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69855e+03    1.83311e+04    1.23036e+04    1.09352e+03   -2.88088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53567e+03    1.03815e+05    2.76728e+05   -1.71687e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.73061e+06    3.49253e+05   -1.38136e+06   -1.20192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11486e+02   -6.06591e+01    3.76930e-06

           Step           Time
       27300000    54600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53927e+03    1.82375e+04    1.23137e+04    1.10283e+03   -3.05144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50624e+03    1.03994e+05    2.78939e+05   -1.71712e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21901e+04   -1.73019e+06    3.48667e+05   -1.38153e+06   -1.20191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11546e+02    2.58401e+01    3.76930e-06

           Step           Time
       27305000    54610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47229e+03    1.82975e+04    1.24287e+04    1.13796e+03   -2.90357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51563e+03    1.03914e+05    2.78329e+05   -1.71384e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21322e+04   -1.73026e+06    3.48483e+05   -1.38178e+06   -1.20187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.10741e+02   -7.42054e+01    3.77621e-06

           Step           Time
       27310000    54620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67517e+03    1.80365e+04    1.22836e+04    1.04579e+03   -2.81585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58743e+03    1.04143e+05    2.78632e+05   -1.71201e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23114e+04   -1.72720e+06    3.47600e+05   -1.37960e+06   -1.20181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11958e+02   -2.10291e+02   -4.09870e+01    3.66794e-06

           Step           Time
       27315000    54630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65956e+03    1.83041e+04    1.25887e+04    1.13758e+03   -2.95307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42280e+03    1.03610e+05    2.76446e+05   -1.71379e+04   -2.14416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20209e+04   -1.72806e+06    3.47959e+05   -1.38010e+06   -1.20174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10728e+02   -1.38886e+02    3.75863e-06

           Step           Time
       27320000    54640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63380e+03    1.83854e+04    1.24503e+04    1.07137e+03   -2.87538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45536e+03    1.03898e+05    2.79125e+05   -1.71529e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21147e+04   -1.72997e+06    3.50647e+05   -1.37932e+06   -1.20174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14692e+02   -2.11095e+02   -6.81991e+01    3.78393e-06

           Step           Time
       27325000    54650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55316e+03    1.85255e+04    1.23276e+04    1.02255e+03   -2.78939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49843e+03    1.03626e+05    2.79034e+05   -1.71882e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20492e+04   -1.73052e+06    3.47989e+05   -1.38253e+06   -1.20169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.11964e+02   -3.18794e+01    3.85975e-06

           Step           Time
       27330000    54660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51787e+03    1.84052e+04    1.24321e+04    1.05364e+03   -2.83964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48386e+03    1.03306e+05    2.79312e+05   -1.71670e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21574e+04   -1.72747e+06    3.49662e+05   -1.37781e+06   -1.20170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.11443e+02    1.16474e+01    3.76302e-06

           Step           Time
       27335000    54670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56146e+03    1.82921e+04    1.22060e+04    1.06555e+03   -2.80168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40287e+03    1.03791e+05    2.78427e+05   -1.71392e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22761e+04   -1.73035e+06    3.49654e+05   -1.38069e+06   -1.20167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.10758e+02   -7.34078e+01    3.70895e-06

           Step           Time
       27340000    54680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62798e+03    1.86082e+04    1.25081e+04    1.12466e+03   -2.83177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39455e+03    1.03543e+05    2.77879e+05   -1.71781e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21517e+04   -1.73020e+06    3.48134e+05   -1.38206e+06   -1.20160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.11716e+02   -4.89757e+01    3.68489e-06

           Step           Time
       27345000    54690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52607e+03    1.84547e+04    1.24879e+04    1.13610e+03   -2.85348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46495e+03    1.03393e+05    2.75546e+05   -1.71300e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21074e+04   -1.73023e+06    3.48986e+05   -1.38124e+06   -1.20157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10534e+02   -1.92280e+02    3.66045e-06

           Step           Time
       27350000    54700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59131e+03    1.82224e+04    1.23583e+04    1.14213e+03   -2.91860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51445e+03    1.03393e+05    2.82424e+05   -1.72115e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20375e+04   -1.73143e+06    3.46665e+05   -1.38477e+06   -1.20150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11119e+02   -2.12539e+02    1.04293e+02    3.72169e-06

           Step           Time
       27355000    54710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95132e+03    1.79878e+04    1.24181e+04    1.10468e+03   -2.80458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45251e+03    1.03591e+05    2.77332e+05   -1.71626e+04   -2.14496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22199e+04   -1.72787e+06    3.46485e+05   -1.38138e+06   -1.20148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10957e+02   -2.11335e+02   -1.55593e+02    3.60386e-06

           Step           Time
       27360000    54720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62540e+03    1.78913e+04    1.23379e+04    1.08547e+03   -2.85767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57025e+03    1.03711e+05    2.80446e+05   -1.71967e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21919e+04   -1.73084e+06    3.46586e+05   -1.38426e+06   -1.20148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11047e+02   -2.12175e+02    7.34419e+01    3.84094e-06

           Step           Time
       27365000    54730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62707e+03    1.81227e+04    1.23091e+04    1.13338e+03   -2.86341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51423e+03    1.03364e+05    2.78477e+05   -1.71656e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21239e+04   -1.72922e+06    3.45598e+05   -1.38363e+06   -1.20140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.11409e+02   -2.70086e+01    3.74499e-06

           Step           Time
       27370000    54740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85133e+03    1.82278e+04    1.24317e+04    1.14944e+03   -2.81613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44472e+03    1.03523e+05    2.78747e+05   -1.71880e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21439e+04   -1.73037e+06    3.49150e+05   -1.38122e+06   -1.20137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11960e+02   -3.33060e+01    3.58500e-06

           Step           Time
       27375000    54750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62009e+03    1.83088e+04    1.24386e+04    1.18302e+03   -2.97523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43758e+03    1.03677e+05    2.75591e+05   -1.71352e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22491e+04   -1.73103e+06    3.47997e+05   -1.38304e+06   -1.20135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.10660e+02   -2.28286e+02    3.89365e-06

           Step           Time
       27380000    54760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46919e+03    1.88321e+04    1.25038e+04    1.10034e+03   -3.03250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51504e+03    1.03079e+05    2.78478e+05   -1.71267e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.72840e+06    3.50249e+05   -1.37815e+06   -1.20128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14335e+02   -2.10451e+02    6.13683e+00    3.85380e-06

           Step           Time
       27385000    54770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57767e+03    1.82274e+04    1.24440e+04    1.07068e+03   -2.84620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48382e+03    1.03340e+05    2.79942e+05   -1.71441e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21665e+04   -1.72887e+06    3.49230e+05   -1.37964e+06   -1.20124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.10880e+02   -1.38255e+01    3.84358e-06

           Step           Time
       27390000    54780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31405e+03    1.78933e+04    1.24222e+04    1.14480e+03   -2.82264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61600e+03    1.03173e+05    2.80902e+05   -1.71316e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21200e+04   -1.73063e+06    3.48232e+05   -1.38239e+06   -1.20126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10573e+02    1.01591e+02    3.67700e-06

           Step           Time
       27395000    54790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47782e+03    1.84282e+04    1.22788e+04    1.10012e+03   -2.83808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55309e+03    1.03634e+05    2.79948e+05   -1.71831e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19700e+04   -1.72938e+06    3.49474e+05   -1.37990e+06   -1.20118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.11838e+02    9.84083e+01    3.64000e-06

           Step           Time
       27400000    54800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60330e+03    1.80260e+04    1.23363e+04    1.15329e+03   -2.95920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61303e+03    1.03736e+05    2.78873e+05   -1.71208e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22285e+04   -1.72931e+06    3.49873e+05   -1.37943e+06   -1.20118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13997e+02   -2.10307e+02   -1.73637e+01    3.82524e-06

           Step           Time
       27405000    54810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62932e+03    1.83234e+04    1.24830e+04    1.01709e+03   -2.88824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51692e+03    1.03477e+05    2.78910e+05   -1.71814e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20369e+04   -1.73055e+06    3.47745e+05   -1.38280e+06   -1.20110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.11798e+02   -3.96437e+00    3.64396e-06

           Step           Time
       27410000    54820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73170e+03    1.83749e+04    1.23580e+04    1.06153e+03   -2.90977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43789e+03    1.03377e+05    2.79580e+05   -1.71396e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.72931e+06    3.49477e+05   -1.37984e+06   -1.20112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13642e+02   -2.10768e+02   -2.55286e+01    3.71448e-06

           Step           Time
       27415000    54830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61128e+03    1.83295e+04    1.23638e+04    1.02952e+03   -2.98179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48318e+03    1.03354e+05    2.77223e+05   -1.71359e+04   -2.14325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22264e+04   -1.72674e+06    3.48210e+05   -1.37853e+06   -1.20108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.10678e+02   -5.52795e+01    3.60195e-06

           Step           Time
       27420000    54840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24045e+03    1.82583e+04    1.24618e+04    1.16598e+03   -3.01267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55578e+03    1.04023e+05    2.80904e+05   -1.71834e+04   -2.15160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18964e+04   -1.73129e+06    3.49487e+05   -1.38181e+06   -1.20106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.11847e+02    1.14538e+02    3.73129e-06

           Step           Time
       27425000    54850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57025e+03    1.85267e+04    1.23444e+04    9.88452e+02   -2.79876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47475e+03    1.03144e+05    2.79898e+05   -1.71630e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20125e+04   -1.73046e+06    3.47700e+05   -1.38276e+06   -1.20103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.11343e+02    5.28051e+00    3.81706e-06

           Step           Time
       27430000    54860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45363e+03    1.80869e+04    1.25700e+04    1.10482e+03   -2.91579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55908e+03    1.03894e+05    2.77583e+05   -1.71791e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.73020e+06    3.48359e+05   -1.38184e+06   -1.20101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11740e+02   -5.37472e+00    3.76189e-06

           Step           Time
       27435000    54870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73864e+03    1.81906e+04    1.24479e+04    9.92563e+02   -3.03420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47168e+03    1.03629e+05    2.78861e+05   -1.71349e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21155e+04   -1.73037e+06    3.47309e+05   -1.38306e+06   -1.20097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.10655e+02   -9.30429e+01    3.77814e-06

           Step           Time
       27440000    54880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89093e+03    1.84929e+04    1.23739e+04    1.06635e+03   -2.88853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56914e+03    1.03507e+05    2.78629e+05   -1.71595e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19539e+04   -1.72841e+06    3.49913e+05   -1.37849e+06   -1.20095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14034e+02   -2.11258e+02   -2.49951e+01    3.97397e-06

           Step           Time
       27445000    54890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58296e+03    1.82364e+04    1.23711e+04    1.04371e+03   -2.92346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42774e+03    1.03785e+05    2.78606e+05   -1.72109e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20929e+04   -1.73045e+06    3.48418e+05   -1.38203e+06   -1.20094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.12525e+02   -9.20379e+00    3.76992e-06

           Step           Time
       27450000    54900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43498e+03    1.84331e+04    1.23998e+04    1.08934e+03   -2.86659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57838e+03    1.03673e+05    2.78987e+05   -1.71842e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22442e+04   -1.72865e+06    3.48570e+05   -1.38008e+06   -1.20095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11867e+02    7.59169e+01    3.72301e-06

           Step           Time
       27455000    54910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62229e+03    1.81385e+04    1.24721e+04    1.02347e+03   -2.83776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63401e+03    1.03416e+05    2.79052e+05   -1.71838e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20731e+04   -1.73023e+06    3.49387e+05   -1.38084e+06   -1.20089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11857e+02   -5.07734e+00    3.78898e-06

           Step           Time
       27460000    54920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64328e+03    1.85507e+04    1.25508e+04    1.13477e+03   -2.88726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45712e+03    1.03726e+05    2.80314e+05   -1.71755e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20106e+04   -1.72985e+06    3.48673e+05   -1.38118e+06   -1.20085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11652e+02    3.76313e+01    3.81013e-06

           Step           Time
       27465000    54930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72657e+03    1.87966e+04    1.23476e+04    1.08363e+03   -2.93041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49480e+03    1.03886e+05    2.80743e+05   -1.71444e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21035e+04   -1.72708e+06    3.50439e+05   -1.37664e+06   -1.20081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14505e+02   -2.10888e+02    6.75156e+01    4.00459e-06

           Step           Time
       27470000    54940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52108e+03    1.79331e+04    1.25252e+04    1.10273e+03   -3.00088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46102e+03    1.03990e+05    2.79062e+05   -1.71590e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20875e+04   -1.72989e+06    3.48263e+05   -1.38162e+06   -1.20082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11246e+02   -6.45726e+01    3.74536e-06

           Step           Time
       27475000    54950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48061e+03    1.83488e+04    1.23087e+04    1.05769e+03   -2.78035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53134e+03    1.03766e+05    2.79604e+05   -1.71488e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21130e+04   -1.72946e+06    3.49429e+05   -1.38003e+06   -1.20077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.10996e+02    1.91135e+01    3.70921e-06

           Step           Time
       27480000    54960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47989e+03    1.85997e+04    1.24484e+04    1.13709e+03   -2.88884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47673e+03    1.03938e+05    2.81509e+05   -1.71498e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22845e+04   -1.73031e+06    3.48007e+05   -1.38230e+06   -1.20069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.11019e+02    6.88407e+01    3.68795e-06

           Step           Time
       27485000    54970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66621e+03    1.82667e+04    1.25595e+04    1.10816e+03   -2.87013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44935e+03    1.03563e+05    2.80965e+05   -1.71455e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20596e+04   -1.72671e+06    3.50072e+05   -1.37664e+06   -1.20073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14176e+02   -2.10913e+02    5.15816e+01    4.07368e-06

           Step           Time
       27490000    54980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44910e+03    1.84741e+04    1.25623e+04    1.12547e+03   -3.04836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54125e+03    1.04050e+05    2.80232e+05   -1.71665e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72937e+06    3.48669e+05   -1.38070e+06   -1.20066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.11430e+02    6.50753e+01    3.80125e-06

           Step           Time
       27495000    54990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45525e+03    1.84231e+04    1.24610e+04    1.11751e+03   -2.88755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53649e+03    1.03228e+05    2.80428e+05   -1.71491e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22856e+04   -1.72875e+06    3.49017e+05   -1.37973e+06   -1.20067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11003e+02    4.24076e+01    3.76884e-06

           Step           Time
       27500000    55000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69867e+03    1.85321e+04    1.24240e+04    1.10705e+03   -2.78051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49966e+03    1.03762e+05    2.79131e+05   -1.71404e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22917e+04   -1.72866e+06    3.48654e+05   -1.38000e+06   -1.20064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.10787e+02   -2.78943e+01    3.79993e-06

           Step           Time
       27505000    55010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70008e+03    1.85453e+04    1.24423e+04    1.17881e+03   -3.00403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48190e+03    1.03044e+05    2.76276e+05   -1.71792e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22279e+04   -1.73105e+06    3.49452e+05   -1.38159e+06   -1.20059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11742e+02   -1.34628e+02    3.77188e-06

           Step           Time
       27510000    55020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51414e+03    1.81825e+04    1.24532e+04    1.16423e+03   -2.99430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49035e+03    1.03714e+05    2.79194e+05   -1.71563e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20838e+04   -1.72860e+06    3.47580e+05   -1.38102e+06   -1.20056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.11179e+02    5.43548e+01    3.70877e-06

           Step           Time
       27515000    55030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35144e+03    1.80445e+04    1.24135e+04    1.12656e+03   -2.92262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70450e+03    1.03531e+05    2.80448e+05   -1.71765e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23380e+04   -1.73096e+06    3.49844e+05   -1.38112e+06   -1.20054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13972e+02   -2.11676e+02    1.08095e+02    3.78390e-06

           Step           Time
       27520000    55040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64627e+03    1.85632e+04    1.24603e+04    1.14005e+03   -2.81404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46053e+03    1.03249e+05    2.78189e+05   -1.71405e+04   -2.14656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22059e+04   -1.72860e+06    3.50782e+05   -1.37782e+06   -1.20050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14813e+02   -2.10792e+02   -9.39995e+01    3.91721e-06

           Step           Time
       27525000    55050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44086e+03    1.80831e+04    1.24802e+04    1.11583e+03   -2.84628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63287e+03    1.03226e+05    2.81197e+05   -1.71672e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19693e+04   -1.73090e+06    3.47452e+05   -1.38344e+06   -1.20047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11824e+02   -2.11446e+02    1.20121e+02    3.58110e-06

           Step           Time
       27530000    55060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62534e+03    1.82561e+04    1.25000e+04    1.21304e+03   -2.92678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49077e+03    1.03675e+05    2.79936e+05   -1.71610e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19880e+04   -1.72884e+06    3.50171e+05   -1.37867e+06   -1.20046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.11294e+02    5.18316e+01    3.87821e-06

           Step           Time
       27535000    55070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52276e+03    1.83046e+04    1.25221e+04    9.85454e+02   -2.73003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58995e+03    1.03430e+05    2.76980e+05   -1.71621e+04   -2.14681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20181e+04   -1.73035e+06    3.47802e+05   -1.38255e+06   -1.20042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.11321e+02   -4.52551e+01    3.71844e-06

           Step           Time
       27540000    55080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42510e+03    1.86212e+04    1.24500e+04    1.03216e+03   -2.88940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50972e+03    1.02908e+05    2.81231e+05   -1.71837e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19359e+04   -1.73042e+06    3.49177e+05   -1.38124e+06   -1.20041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11853e+02    1.18482e+02    3.72321e-06

           Step           Time
       27545000    55090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57104e+03    1.84928e+04    1.24597e+04    1.08013e+03   -2.80580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66058e+03    1.02944e+05    2.78778e+05   -1.71210e+04   -2.14593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20665e+04   -1.72780e+06    3.47927e+05   -1.37987e+06   -1.20033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.10313e+02   -1.98958e+01    3.69718e-06

           Step           Time
       27550000    55100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40399e+03    1.80023e+04    1.23623e+04    1.07194e+03   -2.83661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51861e+03    1.03443e+05    2.80692e+05   -1.71663e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19741e+04   -1.73184e+06    3.48661e+05   -1.38318e+06   -1.20037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11425e+02    5.55698e+01    3.72911e-06

           Step           Time
       27555000    55110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41546e+03    1.81323e+04    1.24833e+04    1.02093e+03   -2.87705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60086e+03    1.03232e+05    2.80818e+05   -1.71499e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20900e+04   -1.73126e+06    3.48620e+05   -1.38264e+06   -1.20031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11022e+02    1.96222e+01    3.73188e-06

           Step           Time
       27560000    55120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60019e+03    1.81331e+04    1.24983e+04    1.04934e+03   -2.94975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62868e+03    1.03497e+05    2.77501e+05   -1.71398e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18927e+04   -1.73164e+06    3.47512e+05   -1.38412e+06   -1.20029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11878e+02   -2.10774e+02   -9.75048e+01    3.61726e-06

           Step           Time
       27565000    55130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44046e+03    1.85867e+04    1.25562e+04    1.04748e+03   -2.83467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50181e+03    1.03134e+05    2.79058e+05   -1.71225e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22476e+04   -1.72993e+06    3.47719e+05   -1.38221e+06   -1.20025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.10350e+02   -4.86070e+01    3.90828e-06

           Step           Time
       27570000    55140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58173e+03    1.83758e+04    1.24012e+04    1.01812e+03   -2.78014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46925e+03    1.03375e+05    2.79830e+05   -1.71145e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21308e+04   -1.72892e+06    3.51018e+05   -1.37790e+06   -1.20023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15025e+02   -2.10152e+02    2.82286e+01    3.89066e-06

           Step           Time
       27575000    55150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54464e+03    1.82846e+04    1.22353e+04    1.06501e+03   -2.90990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56085e+03    1.03154e+05    2.80234e+05   -1.71566e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20562e+04   -1.72935e+06    3.48652e+05   -1.38070e+06   -1.20019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11187e+02    5.93108e+01    3.84161e-06

           Step           Time
       27580000    55160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62933e+03    1.82785e+04    1.23849e+04    1.07813e+03   -2.86873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57960e+03    1.03084e+05    2.77482e+05   -1.71254e+04   -2.14433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22764e+04   -1.72754e+06    3.48192e+05   -1.37934e+06   -1.20017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10421e+02   -8.90942e+00    3.80643e-06

           Step           Time
       27585000    55170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59752e+03    1.83400e+04    1.23235e+04    1.01673e+03   -2.92496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45249e+03    1.03764e+05    2.80790e+05   -1.71593e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20583e+04   -1.73097e+06    3.49571e+05   -1.38140e+06   -1.20014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.11252e+02    2.32597e+01    3.75093e-06

           Step           Time
       27590000    55180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49194e+03    1.81876e+04    1.24485e+04    1.07660e+03   -2.84580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45981e+03    1.03384e+05    2.79315e+05   -1.71774e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19692e+04   -1.73006e+06    3.47872e+05   -1.38219e+06   -1.20011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.11698e+02   -5.54593e+01    3.91031e-06

           Step           Time
       27595000    55190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46618e+03    1.84650e+04    1.23884e+04    1.12400e+03   -2.86163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59932e+03    1.03441e+05    2.79529e+05   -1.71710e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21834e+04   -1.73110e+06    3.49566e+05   -1.38154e+06   -1.20009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.11542e+02    3.18850e+01    3.71079e-06

           Step           Time
       27600000    55200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42593e+03    1.80814e+04    1.24420e+04    1.11505e+03   -2.93710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57236e+03    1.03638e+05    2.80788e+05   -1.71831e+04   -2.15219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20661e+04   -1.73218e+06    3.48307e+05   -1.38387e+06   -1.20007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.11840e+02    1.11192e+02    3.70822e-06

           Step           Time
       27605000    55210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62235e+03    1.84119e+04    1.25941e+04    1.06285e+03   -2.81736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52689e+03    1.03439e+05    2.81320e+05   -1.71516e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19578e+04   -1.72800e+06    3.49635e+05   -1.37837e+06   -1.20002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.11065e+02    2.12247e+01    3.79838e-06

           Step           Time
       27610000    55220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62653e+03    1.83416e+04    1.25256e+04    1.10250e+03   -2.87334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66237e+03    1.03532e+05    2.78593e+05   -1.71372e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20648e+04   -1.73033e+06    3.48239e+05   -1.38209e+06   -1.19993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.10711e+02   -4.67944e+01    3.97109e-06

           Step           Time
       27615000    55230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31514e+03    1.79496e+04    1.23426e+04    1.12171e+03   -2.92247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52604e+03    1.03666e+05    2.80585e+05   -1.71840e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18760e+04   -1.73305e+06    3.45956e+05   -1.38709e+06   -1.19994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10482e+02   -2.11860e+02    5.31293e+01    3.82518e-06

           Step           Time
       27620000    55240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56414e+03    1.82628e+04    1.22864e+04    1.08324e+03   -2.97397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64719e+03    1.03653e+05    2.78366e+05   -1.71410e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20586e+04   -1.72866e+06    3.48564e+05   -1.38010e+06   -1.19988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10805e+02    7.09252e+00    3.76732e-06

           Step           Time
       27625000    55250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44489e+03    1.84550e+04    1.22338e+04    1.12122e+03   -2.76921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43596e+03    1.03407e+05    2.79871e+05   -1.71789e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20082e+04   -1.73132e+06    3.46507e+05   -1.38482e+06   -1.19985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.11735e+02   -6.09259e+01    3.73442e-06

           Step           Time
       27630000    55260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70001e+03    1.85326e+04    1.24595e+04    1.06124e+03   -2.87633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45231e+03    1.03420e+05    2.78173e+05   -1.71838e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20689e+04   -1.72970e+06    3.48096e+05   -1.38160e+06   -1.19980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.11856e+02   -4.03060e+01    3.65047e-06

           Step           Time
       27635000    55270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62671e+03    1.79062e+04    1.23191e+04    1.04852e+03   -2.85596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46833e+03    1.03353e+05    2.80472e+05   -1.71893e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20323e+04   -1.73229e+06    3.46399e+05   -1.38589e+06   -1.19980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10879e+02   -2.11992e+02   -2.04541e+01    3.75191e-06

           Step           Time
       27640000    55280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46955e+03    1.84241e+04    1.23775e+04    1.08284e+03   -2.83346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56551e+03    1.03766e+05    2.81550e+05   -1.71497e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21826e+04   -1.72929e+06    3.47434e+05   -1.38185e+06   -1.19971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11808e+02   -2.11017e+02    1.09193e+02    3.65365e-06

           Step           Time
       27645000    55290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63830e+03    1.83226e+04    1.25432e+04    1.06933e+03   -2.97640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58367e+03    1.04364e+05    2.79416e+05   -1.71961e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20286e+04   -1.73163e+06    3.47897e+05   -1.38373e+06   -1.19972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.12160e+02    3.86868e+01    3.95161e-06

           Step           Time
       27650000    55300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39622e+03    1.82725e+04    1.23173e+04    1.14839e+03   -2.82902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46451e+03    1.04066e+05    2.78161e+05   -1.71307e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21185e+04   -1.73005e+06    3.49367e+05   -1.38069e+06   -1.19971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10551e+02   -8.85578e+01    3.91405e-06

           Step           Time
       27655000    55310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47220e+03    1.83021e+04    1.23791e+04    1.11288e+03   -2.95714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46776e+03    1.04165e+05    2.76887e+05   -1.70896e+04   -2.14564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22280e+04   -1.72868e+06    3.47629e+05   -1.38105e+06   -1.19969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.09542e+02   -1.89303e+02    3.72051e-06

           Step           Time
       27660000    55320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64540e+03    1.82051e+04    1.24520e+04    1.07952e+03   -2.91635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51918e+03    1.03311e+05    2.73810e+05   -1.71942e+04   -2.14318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21395e+04   -1.73013e+06    3.48473e+05   -1.38165e+06   -1.19962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.12113e+02   -2.11667e+02    3.66156e-06

           Step           Time
       27665000    55330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38229e+03    1.83572e+04    1.24443e+04    1.04630e+03   -2.94715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58686e+03    1.03893e+05    2.80419e+05   -1.71400e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20602e+04   -1.73138e+06    3.48229e+05   -1.38316e+06   -1.19956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.10779e+02    4.02439e+01    3.72921e-06

           Step           Time
       27670000    55340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58638e+03    1.87225e+04    1.23229e+04    1.11644e+03   -2.75309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67755e+03    1.03877e+05    2.81869e+05   -1.71985e+04   -2.15343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18384e+04   -1.73137e+06    3.48760e+05   -1.38261e+06   -1.19951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.12217e+02    1.33330e+02    3.69952e-06

           Step           Time
       27675000    55350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71160e+03    1.80382e+04    1.22824e+04    1.03312e+03   -2.91359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64651e+03    1.03491e+05    2.82083e+05   -1.71847e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19989e+04   -1.73002e+06    3.48651e+05   -1.38137e+06   -1.19950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11879e+02    1.52098e+02    4.02079e-06

           Step           Time
       27680000    55360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64840e+03    1.83760e+04    1.24126e+04    1.10054e+03   -2.86144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57659e+03    1.03321e+05    2.79013e+05   -1.71180e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21981e+04   -1.72853e+06    3.50342e+05   -1.37819e+06   -1.19951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14418e+02   -2.10239e+02   -1.37691e+01    3.77638e-06

           Step           Time
       27685000    55370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62603e+03    1.85355e+04    1.23858e+04    1.10552e+03   -2.84044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43659e+03    1.03836e+05    2.76184e+05   -1.71828e+04   -2.14469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21372e+04   -1.72847e+06    3.48436e+05   -1.38003e+06   -1.19945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.11830e+02   -1.29719e+02    3.94652e-06

           Step           Time
       27690000    55380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64535e+03    1.85747e+04    1.24251e+04    1.10319e+03   -2.90061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51915e+03    1.03460e+05    2.77226e+05   -1.71766e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21964e+04   -1.72936e+06    3.49242e+05   -1.38012e+06   -1.19941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.11680e+02   -1.04464e+02    3.71028e-06

           Step           Time
       27695000    55390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46464e+03    1.81681e+04    1.24459e+04    1.11278e+03   -2.85729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46777e+03    1.04057e+05    2.79274e+05   -1.71903e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.72891e+06    3.51595e+05   -1.37731e+06   -1.19946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15543e+02   -2.12016e+02    5.18863e+00    3.91898e-06

Writing checkpoint, step 27695300 at Thu Dec 14 01:44:24 2023


           Step           Time
       27700000    55400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29975e+03    1.80439e+04    1.24538e+04    1.12522e+03   -2.95097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68000e+03    1.03708e+05    2.77034e+05   -1.71767e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19151e+04   -1.73233e+06    3.46944e+05   -1.38539e+06   -1.19939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11369e+02   -2.11681e+02   -3.85053e+01    3.77298e-06

           Step           Time
       27705000    55410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66533e+03    1.84294e+04    1.26229e+04    1.08523e+03   -2.87081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40920e+03    1.03795e+05    2.79743e+05   -1.71549e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20621e+04   -1.72912e+06    3.48164e+05   -1.38095e+06   -1.19936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.11146e+02   -9.40681e+00    3.89988e-06

           Step           Time
       27710000    55420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52491e+03    1.81732e+04    1.24125e+04    1.02357e+03   -2.88024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42643e+03    1.04380e+05    2.79419e+05   -1.71351e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20888e+04   -1.72929e+06    3.48367e+05   -1.38093e+06   -1.19935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.10659e+02   -1.02810e+01    3.70493e-06

           Step           Time
       27715000    55430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48868e+03    1.80919e+04    1.24193e+04    1.11461e+03   -2.87277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66472e+03    1.04250e+05    2.81393e+05   -1.71603e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22175e+04   -1.72910e+06    3.48364e+05   -1.38074e+06   -1.19931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11277e+02    1.68200e+02    3.81574e-06

           Step           Time
       27720000    55440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54368e+03    1.84938e+04    1.24066e+04    1.16390e+03   -2.96871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44940e+03    1.04025e+05    2.78946e+05   -1.71804e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21565e+04   -1.73049e+06    3.48533e+05   -1.38196e+06   -1.19926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11772e+02    1.53603e+01    3.79054e-06

           Step           Time
       27725000    55450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44926e+03    1.82090e+04    1.23079e+04    1.15982e+03   -2.90794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56370e+03    1.04130e+05    2.79012e+05   -1.71090e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22622e+04   -1.72777e+06    3.47124e+05   -1.38064e+06   -1.19921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11531e+02   -2.10017e+02   -9.12658e+01    3.77570e-06

           Step           Time
       27730000    55460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69525e+03    1.81236e+04    1.26834e+04    1.08902e+03   -2.90819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43741e+03    1.04022e+05    2.78453e+05   -1.71824e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19726e+04   -1.72856e+06    3.49108e+05   -1.37945e+06   -1.19921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11821e+02   -5.10758e+01    3.90005e-06

           Step           Time
       27735000    55470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65912e+03    1.83299e+04    1.24608e+04    1.07658e+03   -2.96716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48879e+03    1.03788e+05    2.78911e+05   -1.71573e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22307e+04   -1.72934e+06    3.47441e+05   -1.38190e+06   -1.19917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11815e+02   -2.11204e+02    2.89671e+00    3.87546e-06

           Step           Time
       27740000    55480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41641e+03    1.80586e+04    1.23359e+04    1.15954e+03   -3.02944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55278e+03    1.03760e+05    2.77255e+05   -1.71977e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19964e+04   -1.73026e+06    3.49087e+05   -1.38118e+06   -1.19920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.12200e+02   -3.36010e+01    3.75142e-06

           Step           Time
       27745000    55490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49882e+03    1.81212e+04    1.25361e+04    1.10720e+03   -2.95718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58384e+03    1.03883e+05    2.78112e+05   -1.71492e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21887e+04   -1.73051e+06    3.48555e+05   -1.38195e+06   -1.19918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.11005e+02   -3.20930e+00    3.76705e-06

           Step           Time
       27750000    55500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33354e+03    1.81065e+04    1.22718e+04    1.07789e+03   -2.95616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49782e+03    1.03750e+05    2.78514e+05   -1.71763e+04   -2.15213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20405e+04   -1.73467e+06    3.46648e+05   -1.38802e+06   -1.19912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11103e+02   -2.11671e+02   -4.84850e+01    3.58120e-06

           Step           Time
       27755000    55510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67968e+03    1.87735e+04    1.23400e+04    1.01305e+03   -2.99545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52440e+03    1.03323e+05    2.77908e+05   -1.71625e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22200e+04   -1.72966e+06    3.48223e+05   -1.38144e+06   -1.19906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.11332e+02   -6.97155e+01    3.99991e-06

           Step           Time
       27760000    55520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55523e+03    1.86008e+04    1.25076e+04    1.04557e+03   -2.86672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51798e+03    1.03436e+05    2.78808e+05   -1.71523e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21413e+04   -1.72737e+06    3.47899e+05   -1.37947e+06   -1.19906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.11081e+02    7.95007e+00    3.85013e-06

           Step           Time
       27765000    55530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73700e+03    1.86692e+04    1.25516e+04    1.12821e+03   -3.04503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34797e+03    1.03417e+05    2.79662e+05   -1.71768e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19411e+04   -1.72957e+06    3.49886e+05   -1.37969e+06   -1.19901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11684e+02    5.54082e+00    3.80303e-06

           Step           Time
       27770000    55540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60972e+03    1.82228e+04    1.24498e+04    1.01798e+03   -2.97187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48948e+03    1.03710e+05    2.76668e+05   -1.71300e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20264e+04   -1.73019e+06    3.47531e+05   -1.38266e+06   -1.19899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.10533e+02   -1.00791e+02    3.75567e-06

           Step           Time
       27775000    55550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33798e+03    1.82555e+04    1.25545e+04    1.14415e+03   -2.99875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46607e+03    1.03828e+05    2.79674e+05   -1.72053e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19237e+04   -1.73152e+06    3.47837e+05   -1.38368e+06   -1.19895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.12387e+02    5.31268e+01    3.82302e-06

           Step           Time
       27780000    55560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66402e+03    1.86289e+04    1.24730e+04    1.02743e+03   -2.95613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32285e+03    1.03336e+05    2.79357e+05   -1.71962e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20115e+04   -1.73244e+06    3.48205e+05   -1.38423e+06   -1.19892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.12163e+02   -6.11334e+01    3.83773e-06

           Step           Time
       27785000    55570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70998e+03    1.81929e+04    1.23289e+04    1.05771e+03   -2.92780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49949e+03    1.03592e+05    2.80131e+05   -1.71424e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22223e+04   -1.72844e+06    3.48741e+05   -1.37970e+06   -1.19888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10839e+02    4.81474e+01    3.82298e-06

           Step           Time
       27790000    55580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37761e+03    1.85515e+04    1.25035e+04    1.13928e+03   -2.90752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47814e+03    1.03708e+05    2.78378e+05   -1.70877e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20796e+04   -1.73054e+06    3.47770e+05   -1.38278e+06   -1.19885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.09496e+02   -1.34963e+02    3.69087e-06

           Step           Time
       27795000    55590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67943e+03    1.85883e+04    1.24454e+04    1.07589e+03   -2.92146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48653e+03    1.03750e+05    2.77307e+05   -1.71250e+04   -2.14439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22979e+04   -1.72680e+06    3.48647e+05   -1.37816e+06   -1.19878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10411e+02   -9.31061e+01    3.95257e-06

           Step           Time
       27800000    55600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52361e+03    1.82704e+04    1.23783e+04    1.13497e+03   -2.90499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58378e+03    1.03599e+05    2.77765e+05   -1.71727e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21324e+04   -1.72869e+06    3.48827e+05   -1.37987e+06   -1.19875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.11583e+02    1.63924e+01    3.73497e-06

           Step           Time
       27805000    55610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43293e+03    1.84398e+04    1.24810e+04    1.10734e+03   -2.95805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52064e+03    1.03437e+05    2.78701e+05   -1.71604e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21689e+04   -1.73144e+06    3.49862e+05   -1.38158e+06   -1.19883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13988e+02   -2.11280e+02   -8.37455e+00    3.74892e-06

           Step           Time
       27810000    55620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42382e+03    1.82734e+04    1.23200e+04    1.07823e+03   -2.88458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36859e+03    1.03979e+05    2.78906e+05   -1.71712e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21703e+04   -1.73019e+06    3.48647e+05   -1.38155e+06   -1.19874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.11547e+02   -4.38057e+01    3.85133e-06

           Step           Time
       27815000    55630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53152e+03    1.83227e+04    1.24819e+04    1.06747e+03   -2.90778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52509e+03    1.03873e+05    2.79521e+05   -1.72046e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20490e+04   -1.73072e+06    3.49092e+05   -1.38163e+06   -1.19869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.12368e+02    9.52448e+01    3.70974e-06

           Step           Time
       27820000    55640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63642e+03    1.85961e+04    1.24068e+04    1.10379e+03   -2.89557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53244e+03    1.03452e+05    2.79257e+05   -1.71395e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21570e+04   -1.72764e+06    3.50181e+05   -1.37746e+06   -1.19866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14274e+02   -2.10766e+02   -5.95202e+00    3.77186e-06

           Step           Time
       27825000    55650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70513e+03    1.81843e+04    1.25990e+04    1.06622e+03   -2.96412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48321e+03    1.03829e+05    2.79630e+05   -1.71547e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21892e+04   -1.72739e+06    3.47750e+05   -1.37964e+06   -1.19861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.11140e+02    7.31083e+01    3.68694e-06

           Step           Time
       27830000    55660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59354e+03    1.78506e+04    1.23591e+04    1.02838e+03   -2.88854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42451e+03    1.03807e+05    2.77483e+05   -1.71242e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19964e+04   -1.73183e+06    3.48656e+05   -1.38317e+06   -1.19863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10391e+02   -1.58255e+02    3.76760e-06

           Step           Time
       27835000    55670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56296e+03    1.81625e+04    1.26374e+04    1.09635e+03   -2.96672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57891e+03    1.03664e+05    2.80476e+05   -1.71641e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22284e+04   -1.73115e+06    3.48705e+05   -1.38245e+06   -1.19861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11372e+02    3.22989e+01    3.84721e-06

           Step           Time
       27840000    55680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61933e+03    1.86048e+04    1.24553e+04    1.12030e+03   -2.82801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42705e+03    1.03164e+05    2.79371e+05   -1.71490e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20499e+04   -1.72928e+06    3.48447e+05   -1.38083e+06   -1.19857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11001e+02    8.15722e+00    3.81003e-06

           Step           Time
       27845000    55690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25669e+03    1.87138e+04    1.21935e+04    1.12500e+03   -2.95692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55573e+03    1.03218e+05    2.81314e+05   -1.71798e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21546e+04   -1.73126e+06    3.49377e+05   -1.38188e+06   -1.19856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11758e+02    1.72836e+02    3.75641e-06

           Step           Time
       27850000    55700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57879e+03    1.79100e+04    1.25289e+04    1.18734e+03   -2.95487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54346e+03    1.04082e+05    2.77610e+05   -1.71602e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19874e+04   -1.72876e+06    3.48301e+05   -1.38046e+06   -1.19856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.11274e+02   -7.22140e+01    3.79177e-06

           Step           Time
       27855000    55710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68896e+03    1.82976e+04    1.24304e+04    1.04704e+03   -2.94582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55949e+03    1.03392e+05    2.78446e+05   -1.71851e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19994e+04   -1.73088e+06    3.48298e+05   -1.38259e+06   -1.19850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11889e+02   -5.39671e+01    4.06008e-06

           Step           Time
       27860000    55720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64464e+03    1.87797e+04    1.23794e+04    1.07126e+03   -2.87295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36852e+03    1.03039e+05    2.77469e+05   -1.71722e+04   -2.14380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22024e+04   -1.72689e+06    3.49098e+05   -1.37779e+06   -1.19842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11571e+02   -7.73334e+01    3.90896e-06

           Step           Time
       27865000    55730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57425e+03    1.83241e+04    1.24911e+04    1.15403e+03   -2.96141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36296e+03    1.04034e+05    2.77445e+05   -1.71639e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21011e+04   -1.73084e+06    3.48593e+05   -1.38225e+06   -1.19837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11366e+02   -1.44218e+02    3.87276e-06

           Step           Time
       27870000    55740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62831e+03    1.87287e+04    1.25545e+04    1.08756e+03   -2.84876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47921e+03    1.03577e+05    2.78390e+05   -1.71235e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22061e+04   -1.72678e+06    3.50368e+05   -1.37641e+06   -1.19837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14442e+02   -2.10375e+02    1.89998e+01    3.88326e-06

           Step           Time
       27875000    55750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65020e+03    1.83430e+04    1.24814e+04    1.03605e+03   -2.90703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61512e+03    1.03237e+05    2.80326e+05   -1.71251e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21448e+04   -1.73006e+06    3.50422e+05   -1.37964e+06   -1.19834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14490e+02   -2.10412e+02    1.19049e+01    4.06677e-06

           Step           Time
       27880000    55760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64058e+03    1.83935e+04    1.25691e+04    1.06039e+03   -2.89249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50141e+03    1.04181e+05    2.80114e+05   -1.71337e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21451e+04   -1.72766e+06    3.50400e+05   -1.37726e+06   -1.19833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.10625e+02    6.26804e+01    3.92202e-06

           Step           Time
       27885000    55770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34270e+03    1.83000e+04    1.24503e+04    1.12284e+03   -2.88069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56319e+03    1.03558e+05    2.79365e+05   -1.71162e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21105e+04   -1.73103e+06    3.48058e+05   -1.38297e+06   -1.19831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.10193e+02   -2.59564e+01    3.85167e-06

           Step           Time
       27890000    55780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82601e+03    1.84599e+04    1.24234e+04    1.07358e+03   -2.89814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49953e+03    1.03714e+05    2.77625e+05   -1.72129e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19125e+04   -1.72813e+06    3.50538e+05   -1.37760e+06   -1.19825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14594e+02   -2.12573e+02    1.15651e+01    3.78575e-06

           Step           Time
       27895000    55790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54632e+03    1.82010e+04    1.23938e+04    1.10284e+03   -3.05283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53595e+03    1.04142e+05    2.79475e+05   -1.71549e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22604e+04   -1.72950e+06    3.47774e+05   -1.38173e+06   -1.19822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.11144e+02    2.80924e+01    3.77985e-06

           Step           Time
       27900000    55800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47244e+03    1.80646e+04    1.23366e+04    1.13866e+03   -2.80232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55334e+03    1.03660e+05    2.78206e+05   -1.71508e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18963e+04   -1.73067e+06    3.47182e+05   -1.38349e+06   -1.19815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11582e+02   -2.11044e+02   -3.13465e+01    3.59404e-06

           Step           Time
       27905000    55810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77452e+03    1.83426e+04    1.24833e+04    1.09002e+03   -2.89703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41324e+03    1.03758e+05    2.77368e+05   -1.71699e+04   -2.14451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72726e+06    3.48013e+05   -1.37924e+06   -1.19810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12328e+02   -2.11514e+02   -2.65524e+01    3.73163e-06

           Step           Time
       27910000    55820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60962e+03    1.81539e+04    1.23688e+04    1.04427e+03   -2.91472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51503e+03    1.03885e+05    2.76984e+05   -1.71447e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20477e+04   -1.72941e+06    3.47808e+05   -1.38160e+06   -1.19812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.10893e+02   -8.89301e+01    3.78603e-06

           Step           Time
       27915000    55830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30849e+03    1.80228e+04    1.26888e+04    1.07944e+03   -2.93788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65815e+03    1.03475e+05    2.77980e+05   -1.71191e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20179e+04   -1.73047e+06    3.48268e+05   -1.38221e+06   -1.19809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.10267e+02   -1.45514e+01    3.83284e-06

           Step           Time
       27920000    55840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56973e+03    1.81201e+04    1.26263e+04    1.16273e+03   -2.83510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49723e+03    1.03841e+05    2.77317e+05   -1.71468e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21640e+04   -1.72824e+06    3.49601e+05   -1.37864e+06   -1.19804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.10947e+02   -5.26185e+01    3.82351e-06

           Step           Time
       27925000    55850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52799e+03    1.83958e+04    1.23771e+04    1.04878e+03   -2.87080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57984e+03    1.03712e+05    2.80352e+05   -1.71831e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20245e+04   -1.73116e+06    3.49587e+05   -1.38157e+06   -1.19802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.11840e+02    5.79891e+01    3.81650e-06

           Step           Time
       27930000    55860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74493e+03    1.82131e+04    1.23953e+04    1.00176e+03   -2.80762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56265e+03    1.03830e+05    2.78939e+05   -1.71742e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.73026e+06    3.50554e+05   -1.37970e+06   -1.19801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14609e+02   -2.11619e+02    6.52170e+00    3.85575e-06

           Step           Time
       27935000    55870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48652e+03    1.84599e+04    1.25075e+04    1.19643e+03   -2.92233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53998e+03    1.03601e+05    2.79218e+05   -1.71639e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21199e+04   -1.72904e+06    3.48143e+05   -1.38090e+06   -1.19793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.11366e+02    5.54901e+01    3.67957e-06

           Step           Time
       27940000    55880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31106e+03    1.82279e+04    1.24816e+04    1.11521e+03   -2.93934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66375e+03    1.03805e+05    2.79174e+05   -1.71561e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20014e+04   -1.73058e+06    3.47592e+05   -1.38298e+06   -1.19792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11950e+02   -2.11174e+02    6.30795e+01    3.84393e-06

           Step           Time
       27945000    55890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71532e+03    1.85141e+04    1.25544e+04    1.12516e+03   -2.90957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43567e+03    1.03589e+05    2.78483e+05   -1.71272e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21910e+04   -1.72893e+06    3.47804e+05   -1.38112e+06   -1.19785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.10465e+02   -1.65610e+02    3.76593e-06

           Step           Time
       27950000    55900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75308e+03    1.82108e+04    1.23951e+04    1.04192e+03   -3.03059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45755e+03    1.03996e+05    2.76086e+05   -1.71576e+04   -2.14480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21840e+04   -1.72886e+06    3.46112e+05   -1.38275e+06   -1.19784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.11213e+02   -1.49257e+02    3.85655e-06

           Step           Time
       27955000    55910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65906e+03    1.86361e+04    1.24034e+04    1.07443e+03   -2.80585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42890e+03    1.03626e+05    2.81307e+05   -1.71852e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21476e+04   -1.72809e+06    3.49934e+05   -1.37815e+06   -1.19781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14052e+02   -2.11890e+02    1.49596e+02    3.92004e-06

           Step           Time
       27960000    55920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38295e+03    1.81492e+04    1.24805e+04    1.10589e+03   -2.86461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59022e+03    1.03287e+05    2.79111e+05   -1.72286e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19611e+04   -1.73120e+06    3.48588e+05   -1.38262e+06   -1.19779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.12960e+02    5.60406e+01    3.99594e-06

           Step           Time
       27965000    55930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48478e+03    1.84966e+04    1.24372e+04    1.06163e+03   -2.90147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51375e+03    1.03854e+05    2.82027e+05   -1.71881e+04   -2.15297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20905e+04   -1.73109e+06    3.47950e+05   -1.38314e+06   -1.19773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.11963e+02    1.00067e+02    3.84559e-06

           Step           Time
       27970000    55940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75727e+03    1.81265e+04    1.25192e+04    1.08093e+03   -3.05699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50066e+03    1.02943e+05    2.76208e+05   -1.71929e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20354e+04   -1.73052e+06    3.47354e+05   -1.38317e+06   -1.19773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11736e+02   -2.12080e+02   -1.42980e+02    3.72571e-06

           Step           Time
       27975000    55950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32327e+03    1.80829e+04    1.25272e+04    1.10067e+03   -2.93769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59744e+03    1.03136e+05    2.77789e+05   -1.71183e+04   -2.14775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21673e+04   -1.73108e+06    3.49218e+05   -1.38187e+06   -1.19773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.10246e+02   -9.36713e+01    3.63055e-06

           Step           Time
       27980000    55960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.97078e+03    1.82305e+04    1.23838e+04    1.05739e+03   -2.94388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48047e+03    1.03195e+05    2.77074e+05   -1.71412e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22225e+04   -1.72846e+06    3.49304e+05   -1.37916e+06   -1.19766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.10809e+02   -1.08005e+02    3.71168e-06

           Step           Time
       27985000    55970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64751e+03    1.82648e+04    1.24759e+04    1.02590e+03   -2.79257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47341e+03    1.03353e+05    2.80438e+05   -1.71613e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23067e+04   -1.72965e+06    3.48602e+05   -1.38105e+06   -1.19766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.11302e+02    4.85125e+01    3.75226e-06

           Step           Time
       27990000    55980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66768e+03    1.81736e+04    1.23132e+04    1.09494e+03   -2.95188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48393e+03    1.03476e+05    2.81698e+05   -1.71680e+04   -2.15141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22014e+04   -1.73042e+06    3.47941e+05   -1.38248e+06   -1.19764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.11467e+02    1.02357e+02    3.74853e-06

           Step           Time
       27995000    55990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53992e+03    1.85083e+04    1.25669e+04    1.11419e+03   -2.89438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56004e+03    1.03102e+05    2.79337e+05   -1.71662e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20412e+04   -1.72944e+06    3.48356e+05   -1.38108e+06   -1.19760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11424e+02    4.72416e+01    3.80062e-06

           Step           Time
       28000000    56000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67062e+03    1.84724e+04    1.23919e+04    1.06650e+03   -2.91391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53604e+03    1.03158e+05    2.79382e+05   -1.71502e+04   -2.14523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.72643e+06    3.47803e+05   -1.37863e+06   -1.19758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11030e+02    3.04952e+01    3.77788e-06

           Step           Time
       28005000    56010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38851e+03    1.81319e+04    1.26517e+04    1.10824e+03   -3.03958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53017e+03    1.02979e+05    2.79605e+05   -1.71820e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20876e+04   -1.72978e+06    3.47943e+05   -1.38184e+06   -1.19759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.11811e+02    3.40042e+01    3.80346e-06

           Step           Time
       28010000    56020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68456e+03    1.79323e+04    1.25135e+04    1.05468e+03   -3.00103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54821e+03    1.03393e+05    2.81823e+05   -1.71423e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19229e+04   -1.73114e+06    3.47618e+05   -1.38352e+06   -1.19754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11974e+02   -2.10835e+02    6.94371e+01    3.70334e-06

           Step           Time
       28015000    56030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51729e+03    1.82727e+04    1.24813e+04    1.07771e+03   -2.88648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56369e+03    1.03893e+05    2.80012e+05   -1.71617e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19178e+04   -1.72885e+06    3.50053e+05   -1.37880e+06   -1.19750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14159e+02   -2.11311e+02    5.59636e+01    3.93146e-06

           Step           Time
       28020000    56040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37426e+03    1.83292e+04    1.25873e+04    1.07355e+03   -2.80863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44257e+03    1.03343e+05    2.79234e+05   -1.71334e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20009e+04   -1.73021e+06    3.48598e+05   -1.38162e+06   -1.19748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10617e+02   -3.61705e+01    3.75283e-06

           Step           Time
       28025000    56050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69662e+03    1.82706e+04    1.24918e+04    1.08943e+03   -2.95671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47575e+03    1.02987e+05    2.78950e+05   -1.71532e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23513e+04   -1.72947e+06    3.47105e+05   -1.38236e+06   -1.19738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11513e+02   -2.11102e+02   -6.79883e+01    3.79525e-06

           Step           Time
       28030000    56060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54447e+03    1.83151e+04    1.25261e+04    1.15266e+03   -2.90869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42867e+03    1.03413e+05    2.80590e+05   -1.71442e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22500e+04   -1.72955e+06    3.47270e+05   -1.38228e+06   -1.19739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11661e+02   -2.10882e+02    5.38252e+01    3.86768e-06

           Step           Time
       28035000    56070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46236e+03    1.78838e+04    1.23594e+04    1.08731e+03   -2.95808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57189e+03    1.03495e+05    2.80710e+05   -1.71718e+04   -2.15380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22706e+04   -1.73409e+06    3.48077e+05   -1.38601e+06   -1.19738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11560e+02    6.41504e+00    3.69063e-06

           Step           Time
       28040000    56080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53597e+03    1.82015e+04    1.24128e+04    1.02437e+03   -2.90865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59637e+03    1.03281e+05    2.78437e+05   -1.71673e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20408e+04   -1.73017e+06    3.49064e+05   -1.38110e+06   -1.19734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.11450e+02   -2.90340e+00    3.76890e-06

           Step           Time
       28045000    56090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39362e+03    1.84214e+04    1.24280e+04    1.05698e+03   -2.88913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55405e+03    1.03258e+05    2.78021e+05   -1.71518e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20541e+04   -1.73025e+06    3.47065e+05   -1.38318e+06   -1.19731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11477e+02   -2.11068e+02   -2.49389e+01    3.71113e-06

           Step           Time
       28050000    56100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59519e+03    1.81669e+04    1.24457e+04    1.13281e+03   -2.89788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52198e+03    1.03432e+05    2.80170e+05   -1.71889e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23689e+04   -1.73002e+06    3.48935e+05   -1.38108e+06   -1.19726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11981e+02    3.52118e+01    4.01120e-06

           Step           Time
       28055000    56110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30364e+03    1.83944e+04    1.24692e+04    1.11414e+03   -2.96003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56649e+03    1.03364e+05    2.79088e+05   -1.71703e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23152e+04   -1.73018e+06    3.47473e+05   -1.38270e+06   -1.19722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11844e+02   -2.11524e+02    4.44769e+00    3.79701e-06

           Step           Time
       28060000    56120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61464e+03    1.83892e+04    1.23224e+04    1.09587e+03   -2.96877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50884e+03    1.03228e+05    2.78319e+05   -1.71540e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21168e+04   -1.73063e+06    3.49778e+05   -1.38085e+06   -1.19722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13912e+02   -2.11123e+02   -1.03154e+02    3.75538e-06

           Step           Time
       28065000    56130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32656e+03    1.85633e+04    1.25071e+04    1.12743e+03   -2.93605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49096e+03    1.03390e+05    2.80195e+05   -1.72071e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19047e+04   -1.73092e+06    3.50196e+05   -1.38073e+06   -1.19715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14287e+02   -2.12431e+02    7.20745e+01    3.92738e-06

           Step           Time
       28070000    56140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61763e+03    1.80064e+04    1.24314e+04    1.09854e+03   -2.93074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54315e+03    1.03250e+05    2.78676e+05   -1.72113e+04   -2.14573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.72818e+06    3.47259e+05   -1.38092e+06   -1.19712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11651e+02   -2.12534e+02    4.37837e+01    3.87322e-06

           Step           Time
       28075000    56150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37334e+03    1.84014e+04    1.25424e+04    9.67108e+02   -2.98347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55179e+03    1.03281e+05    2.78342e+05   -1.71516e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21413e+04   -1.73076e+06    3.49357e+05   -1.38141e+06   -1.19713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11064e+02    2.50757e+00    3.79855e-06

           Step           Time
       28080000    56160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45451e+03    1.82935e+04    1.24129e+04    1.14092e+03   -2.97706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56018e+03    1.03393e+05    2.76349e+05   -1.71442e+04   -2.14478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21929e+04   -1.72911e+06    3.48959e+05   -1.38015e+06   -1.19708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10883e+02   -9.32035e+01    3.90697e-06

           Step           Time
       28085000    56170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51593e+03    1.80729e+04    1.24280e+04    1.07557e+03   -2.84400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59321e+03    1.03306e+05    2.80428e+05   -1.71212e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20969e+04   -1.72910e+06    3.48547e+05   -1.38056e+06   -1.19704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10317e+02    6.03016e+01    3.84641e-06

           Step           Time
       28090000    56180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62254e+03    1.83282e+04    1.23493e+04    1.06704e+03   -2.89655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54676e+03    1.03940e+05    2.80203e+05   -1.71462e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20049e+04   -1.72766e+06    3.48666e+05   -1.37900e+06   -1.19700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10931e+02    7.03594e+01    3.86696e-06

           Step           Time
       28095000    56190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36040e+03    1.82824e+04    1.24162e+04    1.09533e+03   -2.96724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57273e+03    1.03877e+05    2.78844e+05   -1.71459e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22355e+04   -1.72823e+06    3.50511e+05   -1.37772e+06   -1.19704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14570e+02   -2.10924e+02    6.64190e+01    3.91743e-06

           Step           Time
       28100000    56200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39836e+03    1.82803e+04    1.25569e+04    1.10307e+03   -2.96773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49727e+03    1.03871e+05    2.79246e+05   -1.72091e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21457e+04   -1.73083e+06    3.48252e+05   -1.38258e+06   -1.19695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.12479e+02   -1.07181e+01    3.98519e-06

           Step           Time
       28105000    56210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59464e+03    1.83967e+04    1.25076e+04    1.12309e+03   -2.94527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44696e+03    1.03793e+05    2.77898e+05   -1.71490e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.73136e+06    3.49948e+05   -1.38141e+06   -1.19692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14065e+02   -2.11001e+02   -1.31868e+02    3.93485e-06

           Step           Time
       28110000    56220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71071e+03    1.84094e+04    1.23347e+04    1.08676e+03   -2.78679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68448e+03    1.03765e+05    2.76472e+05   -1.71197e+04   -2.14436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22216e+04   -1.72758e+06    3.49296e+05   -1.37828e+06   -1.19690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.10279e+02   -7.88161e+01    3.76029e-06

           Step           Time
       28115000    56230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07238e+03    1.79942e+04    1.24645e+04    1.09493e+03   -2.92809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53198e+03    1.04135e+05    2.76844e+05   -1.71460e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21637e+04   -1.73162e+06    3.48676e+05   -1.38295e+06   -1.19693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10926e+02   -1.17242e+02    3.80329e-06

           Step           Time
       28120000    56240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66007e+03    1.83047e+04    1.23111e+04    1.03793e+03   -2.84384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54755e+03    1.03338e+05    2.78021e+05   -1.71361e+04   -2.14617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23213e+04   -1.72861e+06    3.48673e+05   -1.37994e+06   -1.19685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10682e+02   -6.46100e+01    3.96785e-06

           Step           Time
       28125000    56250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45048e+03    1.87803e+04    1.24807e+04    1.11008e+03   -2.90095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38207e+03    1.03656e+05    2.80626e+05   -1.71625e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21405e+04   -1.72775e+06    3.49933e+05   -1.37781e+06   -1.19682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14052e+02   -2.11331e+02    6.81498e+01    3.87478e-06

           Step           Time
       28130000    56260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32629e+03    1.82819e+04    1.23334e+04    1.20621e+03   -2.81979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51397e+03    1.03495e+05    2.80428e+05   -1.71688e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19510e+04   -1.73245e+06    3.46604e+05   -1.38585e+06   -1.19679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11063e+02   -2.11488e+02    2.00620e+01    3.75905e-06

           Step           Time
       28135000    56270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30889e+03    1.81279e+04    1.23062e+04    1.07335e+03   -2.88107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61948e+03    1.03846e+05    2.79460e+05   -1.71562e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.73215e+06    3.46037e+05   -1.38612e+06   -1.19677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.11177e+02   -1.41615e+01    3.78963e-06

           Step           Time
       28140000    56280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34533e+03    1.79425e+04    1.24233e+04    1.09531e+03   -2.89310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57171e+03    1.03791e+05    2.80612e+05   -1.71677e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19851e+04   -1.73081e+06    3.48067e+05   -1.38275e+06   -1.19677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.11461e+02    8.90885e+01    3.82677e-06

           Step           Time
       28145000    56290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51136e+03    1.82218e+04    1.23756e+04    1.07533e+03   -2.89024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54230e+03    1.03344e+05    2.79487e+05   -1.71734e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20417e+04   -1.73099e+06    3.48826e+05   -1.38216e+06   -1.19671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.11600e+02    3.52320e+01    3.75306e-06

           Step           Time
       28150000    56300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44874e+03    1.81581e+04    1.23797e+04    1.09046e+03   -2.88974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54830e+03    1.03927e+05    2.80208e+05   -1.71658e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18539e+04   -1.73064e+06    3.49288e+05   -1.38135e+06   -1.19667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11412e+02    5.73786e+01    3.89218e-06

           Step           Time
       28155000    56310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39064e+03    1.84469e+04    1.22532e+04    1.08459e+03   -2.98950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47715e+03    1.03563e+05    2.77891e+05   -1.71659e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.73093e+06    3.48034e+05   -1.38290e+06   -1.19666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11416e+02   -3.32303e+01    3.80286e-06

           Step           Time
       28160000    56320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55429e+03    1.84455e+04    1.27233e+04    1.11416e+03   -2.94322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43115e+03    1.03382e+05    2.80513e+05   -1.71989e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.72935e+06    3.49639e+05   -1.37971e+06   -1.19662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13787e+02   -2.12227e+02    2.47153e+01    4.02463e-06

           Step           Time
       28165000    56330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31057e+03    1.85042e+04    1.24537e+04    1.07714e+03   -2.97577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50766e+03    1.03687e+05    2.78806e+05   -1.71509e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20761e+04   -1.72933e+06    3.49553e+05   -1.37978e+06   -1.19661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.11048e+02    1.19168e+01    3.85700e-06

           Step           Time
       28170000    56340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51144e+03    1.81605e+04    1.23008e+04    1.10895e+03   -2.82647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41706e+03    1.04198e+05    2.78799e+05   -1.71270e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21289e+04   -1.72976e+06    3.49418e+05   -1.38034e+06   -1.19658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.10459e+02   -1.92081e+00    3.90393e-06

           Step           Time
       28175000    56350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53152e+03    1.86653e+04    1.23386e+04    1.17259e+03   -2.95847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55211e+03    1.03592e+05    2.78603e+05   -1.71933e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19777e+04   -1.73155e+06    3.49478e+05   -1.38207e+06   -1.19655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.12091e+02   -1.67695e+00    3.91690e-06

           Step           Time
       28180000    56360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83068e+03    1.84513e+04    1.25839e+04    1.12510e+03   -2.96279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46282e+03    1.03499e+05    2.79714e+05   -1.71347e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20734e+04   -1.72872e+06    3.50714e+05   -1.37801e+06   -1.19648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14752e+02   -2.10650e+02    4.02395e+01    3.77403e-06

           Step           Time
       28185000    56370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58296e+03    1.82793e+04    1.25135e+04    1.11674e+03   -2.95905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57986e+03    1.03521e+05    2.79467e+05   -1.71749e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20434e+04   -1.73132e+06    3.48672e+05   -1.38264e+06   -1.19650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.11637e+02    4.64010e+00    3.91235e-06

           Step           Time
       28190000    56380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85718e+03    1.82521e+04    1.24213e+04    1.03718e+03   -3.04686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52739e+03    1.03600e+05    2.77585e+05   -1.71998e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21330e+04   -1.73036e+06    3.49365e+05   -1.38100e+06   -1.19646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.12250e+02   -6.29294e+01    3.81214e-06

           Step           Time
       28195000    56390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58609e+03    1.82281e+04    1.25789e+04    1.06959e+03   -2.97695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45928e+03    1.03469e+05    2.81116e+05   -1.71587e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19314e+04   -1.72943e+06    3.47139e+05   -1.38229e+06   -1.19643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11543e+02   -2.11238e+02    3.66190e+01    3.72129e-06

           Step           Time
       28200000    56400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.02123e+03    1.85853e+04    1.22966e+04    1.10921e+03   -2.84908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42198e+03    1.02887e+05    2.78815e+05   -1.71293e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21242e+04   -1.72946e+06    3.49249e+05   -1.38021e+06   -1.19642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.10516e+02   -9.50582e+01    3.75532e-06

           Step           Time
       28205000    56410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83933e+03    1.83581e+04    1.24490e+04    1.18551e+03   -2.96283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54294e+03    1.03301e+05    2.80366e+05   -1.71524e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21168e+04   -1.72914e+06    3.46983e+05   -1.38216e+06   -1.19635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11404e+02   -2.11083e+02   -3.10444e+01    3.67351e-06

           Step           Time
       28210000    56420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47613e+03    1.80026e+04    1.24886e+04    1.17654e+03   -3.05482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54049e+03    1.03615e+05    2.77250e+05   -1.71582e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19391e+04   -1.72979e+06    3.46710e+05   -1.38308e+06   -1.19638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11159e+02   -2.11227e+02   -3.97316e+01    3.79953e-06

           Step           Time
       28215000    56430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50639e+03    1.84476e+04    1.24862e+04    1.10843e+03   -3.02053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47127e+03    1.03691e+05    2.77573e+05   -1.71458e+04   -2.14387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21443e+04   -1.72661e+06    3.47228e+05   -1.37938e+06   -1.19634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11624e+02   -2.10922e+02    2.35628e+01    3.89305e-06

           Step           Time
       28220000    56440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65246e+03    1.83095e+04    1.23855e+04    1.10136e+03   -2.93560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41504e+03    1.03325e+05    2.80008e+05   -1.71609e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19838e+04   -1.73022e+06    3.48619e+05   -1.38160e+06   -1.19630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11294e+02    2.71331e+01    3.85877e-06

           Step           Time
       28225000    56450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39442e+03    1.79105e+04    1.25293e+04    9.78804e+02   -3.05437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49595e+03    1.03846e+05    2.80206e+05   -1.71471e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19617e+04   -1.73276e+06    3.48915e+05   -1.38384e+06   -1.19632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.10953e+02   -5.35486e+00    3.88479e-06

           Step           Time
       28230000    56460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69409e+03    1.81959e+04    1.25384e+04    1.05740e+03   -2.93942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53076e+03    1.03706e+05    2.79045e+05   -1.71803e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22838e+04   -1.73030e+06    3.48825e+05   -1.38148e+06   -1.19628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11769e+02   -3.53424e+01    3.94239e-06

           Step           Time
       28235000    56470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60784e+03    1.86550e+04    1.26572e+04    1.08886e+03   -3.02550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51407e+03    1.04135e+05    2.78403e+05   -1.71506e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20354e+04   -1.72851e+06    3.48760e+05   -1.37975e+06   -1.19619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11041e+02    7.05008e+00    3.85319e-06

           Step           Time
       28240000    56480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83561e+03    1.82304e+04    1.23809e+04    1.00827e+03   -3.04819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48589e+03    1.03538e+05    2.77065e+05   -1.71559e+04   -2.14588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20794e+04   -1.72946e+06    3.48215e+05   -1.38125e+06   -1.19621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11170e+02   -1.50173e+02    4.02174e-06

           Step           Time
       28245000    56490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50146e+03    1.80678e+04    1.25376e+04    1.11070e+03   -3.04615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51516e+03    1.03746e+05    2.78642e+05   -1.71735e+04   -2.15105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21325e+04   -1.73302e+06    3.46262e+05   -1.38676e+06   -1.19612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10756e+02   -2.11601e+02   -5.72556e+01    3.75644e-06

           Step           Time
       28250000    56500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66810e+03    1.81255e+04    1.24129e+04    1.18058e+03   -2.98265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54019e+03    1.03906e+05    2.77382e+05   -1.71128e+04   -2.14669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19966e+04   -1.72958e+06    3.48453e+05   -1.38112e+06   -1.19611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.10111e+02   -1.16295e+02    3.84994e-06

           Step           Time
       28255000    56510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37093e+03    1.82463e+04    1.26229e+04    1.04605e+03   -3.00999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47743e+03    1.03975e+05    2.79247e+05   -1.71472e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20780e+04   -1.73192e+06    3.49641e+05   -1.38228e+06   -1.19607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.10955e+02    4.14757e+01    3.78893e-06

           Step           Time
       28260000    56520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54602e+03    1.80516e+04    1.24935e+04    1.13637e+03   -2.93418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45975e+03    1.04410e+05    2.79012e+05   -1.71354e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22380e+04   -1.73015e+06    3.47993e+05   -1.38216e+06   -1.19602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.10665e+02   -5.54082e+01    3.78591e-06

           Step           Time
       28265000    56530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61464e+03    1.82249e+04    1.24991e+04    1.06517e+03   -3.06891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43756e+03    1.03787e+05    2.77438e+05   -1.71169e+04   -2.14489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21903e+04   -1.72782e+06    3.47216e+05   -1.38061e+06   -1.19596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11612e+02   -2.10212e+02   -1.03240e+02    3.83845e-06

           Step           Time
       28270000    56540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51867e+03    1.80970e+04    1.25497e+04    1.07645e+03   -2.95793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42975e+03    1.04046e+05    2.77383e+05   -1.71710e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22060e+04   -1.72885e+06    3.47909e+05   -1.38094e+06   -1.19594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.11541e+02   -4.59525e+01    3.94481e-06

           Step           Time
       28275000    56550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56798e+03    1.83270e+04    1.25916e+04    1.12368e+03   -3.08243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52052e+03    1.04022e+05    2.80456e+05   -1.71877e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19001e+04   -1.73069e+06    3.50042e+05   -1.38065e+06   -1.19589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14150e+02   -2.11953e+02    7.96146e+01    3.76915e-06

           Step           Time
       28280000    56560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85545e+03    1.84205e+04    1.24704e+04    1.07478e+03   -3.05292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43482e+03    1.03994e+05    2.81537e+05   -1.71577e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21766e+04   -1.72936e+06    3.50520e+05   -1.37884e+06   -1.19583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14578e+02   -2.11213e+02    7.77956e+01    3.97822e-06

           Step           Time
       28285000    56570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40536e+03    1.86105e+04    1.25227e+04    1.14373e+03   -3.06552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35406e+03    1.03925e+05    2.79257e+05   -1.71306e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20026e+04   -1.73023e+06    3.49475e+05   -1.38075e+06   -1.19582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.10548e+02   -1.34963e+01    3.81728e-06

           Step           Time
       28290000    56580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40015e+03    1.87391e+04    1.24023e+04    1.17671e+03   -2.97139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52993e+03    1.03645e+05    2.78654e+05   -1.71433e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20417e+04   -1.72784e+06    3.49521e+05   -1.37832e+06   -1.19581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.10861e+02    6.57502e+01    4.04228e-06

           Step           Time
       28295000    56590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69339e+03    1.82048e+04    1.24418e+04    1.14613e+03   -2.93499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60082e+03    1.03473e+05    2.80749e+05   -1.71969e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20623e+04   -1.73011e+06    3.48321e+05   -1.38179e+06   -1.19575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.12178e+02    9.50251e+01    3.75746e-06

           Step           Time
       28300000    56600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71323e+03    1.82217e+04    1.23853e+04    1.11343e+03   -2.98182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49531e+03    1.03416e+05    2.78569e+05   -1.71520e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22445e+04   -1.72765e+06    3.49635e+05   -1.37802e+06   -1.19574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.11075e+02   -1.78299e+01    3.71123e-06

           Step           Time
       28305000    56610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42454e+03    1.81578e+04    1.25003e+04    1.04932e+03   -3.01225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58061e+03    1.03687e+05    2.79959e+05   -1.71354e+04   -2.15135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19799e+04   -1.73216e+06    3.48307e+05   -1.38385e+06   -1.19570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.10667e+02   -3.46336e+01    3.89405e-06

           Step           Time
       28310000    56620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59865e+03    1.80598e+04    1.23797e+04    1.03423e+03   -2.95131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46780e+03    1.03396e+05    2.79911e+05   -1.72001e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20866e+04   -1.73141e+06    3.49312e+05   -1.38209e+06   -1.19568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.12259e+02    3.29473e+01    3.79596e-06

           Step           Time
       28315000    56630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87628e+03    1.80363e+04    1.24921e+04    9.74130e+02   -3.04618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46291e+03    1.03693e+05    2.81117e+05   -1.71919e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.73067e+06    3.49632e+05   -1.38104e+06   -1.19564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.12056e+02    3.33348e+01    3.77245e-06

           Step           Time
       28320000    56640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57416e+03    1.80059e+04    1.23624e+04    1.09118e+03   -3.05863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44420e+03    1.03852e+05    2.78912e+05   -1.71609e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.73033e+06    3.48016e+05   -1.38231e+06   -1.19560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.11293e+02   -1.49793e+01    3.74491e-06

           Step           Time
       28325000    56650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79440e+03    1.83190e+04    1.26070e+04    1.09904e+03   -3.00755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43912e+03    1.03601e+05    2.79867e+05   -1.71783e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21730e+04   -1.72797e+06    3.48794e+05   -1.37918e+06   -1.19558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.11722e+02    1.78868e+01    3.82969e-06

           Step           Time
       28330000    56660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67707e+03    1.84327e+04    1.25397e+04    1.05062e+03   -2.92684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54154e+03    1.03881e+05    2.79017e+05   -1.71392e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22800e+04   -1.72909e+06    3.50068e+05   -1.37902e+06   -1.19554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14172e+02   -2.10758e+02   -6.70197e+01    3.98791e-06

           Step           Time
       28335000    56670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66658e+03    1.84335e+04    1.24475e+04    1.12152e+03   -2.84067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42243e+03    1.03763e+05    2.79926e+05   -1.71934e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20468e+04   -1.73014e+06    3.50102e+05   -1.38004e+06   -1.19551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14203e+02   -2.12092e+02    4.64235e+01    3.73745e-06

           Step           Time
       28340000    56680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32460e+03    1.83831e+04    1.23975e+04    1.03884e+03   -2.95744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58067e+03    1.03921e+05    2.75439e+05   -1.71581e+04   -2.14337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20652e+04   -1.72833e+06    3.47520e+05   -1.38081e+06   -1.19550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11886e+02   -2.11224e+02   -1.13327e+02    3.84246e-06

           Step           Time
       28345000    56690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72304e+03    1.82011e+04    1.25808e+04    1.03420e+03   -2.96506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48115e+03    1.03788e+05    2.77966e+05   -1.71301e+04   -2.14588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21538e+04   -1.72804e+06    3.48508e+05   -1.37954e+06   -1.19549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.10536e+02   -8.94750e+01    3.97559e-06

           Step           Time
       28350000    56700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39085e+03    1.81040e+04    1.24808e+04    1.06609e+03   -2.95745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50560e+03    1.03614e+05    2.77131e+05   -1.71588e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20746e+04   -1.73160e+06    3.47823e+05   -1.38378e+06   -1.19546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.11240e+02   -1.58299e+02    3.84994e-06

           Step           Time
       28355000    56710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31700e+03    1.82727e+04    1.25040e+04    1.13258e+03   -2.84800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45688e+03    1.04004e+05    2.81130e+05   -1.71421e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22319e+04   -1.73130e+06    3.49585e+05   -1.38172e+06   -1.19541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.10831e+02    4.48758e+01    3.83869e-06

           Step           Time
       28360000    56720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61107e+03    1.82938e+04    1.25584e+04    1.05516e+03   -2.95985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47134e+03    1.03952e+05    2.78059e+05   -1.72026e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21627e+04   -1.73006e+06    3.50167e+05   -1.37990e+06   -1.19540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.12320e+02   -1.27935e+01    3.80713e-06

           Step           Time
       28365000    56730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50835e+03    1.82849e+04    1.24741e+04    1.14067e+03   -2.89878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40166e+03    1.03469e+05    2.79509e+05   -1.71410e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20296e+04   -1.73082e+06    3.49446e+05   -1.38137e+06   -1.19539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10804e+02   -4.34508e+01    3.95079e-06

Writing checkpoint, step 28367600 at Thu Dec 14 01:59:24 2023


           Step           Time
       28370000    56740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58310e+03    1.82060e+04    1.26321e+04    1.15212e+03   -3.00834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42782e+03    1.04051e+05    2.77614e+05   -1.71842e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21535e+04   -1.72885e+06    3.50179e+05   -1.37867e+06   -1.19534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14272e+02   -2.11866e+02   -8.00543e+01    4.04602e-06

           Step           Time
       28375000    56750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57768e+03    1.83435e+04    1.25017e+04    1.07615e+03   -2.97893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37390e+03    1.04027e+05    2.79547e+05   -1.71246e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.73011e+06    3.48339e+05   -1.38177e+06   -1.19527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10401e+02   -6.57267e+01    3.86063e-06

           Step           Time
       28380000    56760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37206e+03    1.82341e+04    1.25003e+04    1.20007e+03   -3.09475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53918e+03    1.04059e+05    2.81153e+05   -1.71689e+04   -2.15276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21272e+04   -1.73183e+06    3.47805e+05   -1.38403e+06   -1.19527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12142e+02   -2.11489e+02    4.28262e+01    3.87814e-06

           Step           Time
       28385000    56770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40932e+03    1.81766e+04    1.24147e+04    1.09781e+03   -2.99558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41233e+03    1.04100e+05    2.79944e+05   -1.71790e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19710e+04   -1.73180e+06    3.49006e+05   -1.38279e+06   -1.19525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11738e+02    1.15027e+01    3.85586e-06

           Step           Time
       28390000    56780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46138e+03    1.80451e+04    1.25694e+04    1.15198e+03   -3.03546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46742e+03    1.04296e+05    2.83207e+05   -1.71798e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20813e+04   -1.72967e+06    3.47900e+05   -1.38177e+06   -1.19522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.11757e+02    1.93164e+02    3.84625e-06

           Step           Time
       28395000    56790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64827e+03    1.81679e+04    1.24450e+04    1.08815e+03   -2.98976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50069e+03    1.04095e+05    2.82709e+05   -1.71720e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21797e+04   -1.72775e+06    3.49898e+05   -1.37785e+06   -1.19513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.11566e+02    2.04699e+02    3.89194e-06

           Step           Time
       28400000    56800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35278e+03    1.85070e+04    1.24849e+04    1.13611e+03   -2.95415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55544e+03    1.04206e+05    2.77901e+05   -1.71684e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20156e+04   -1.73083e+06    3.49465e+05   -1.38136e+06   -1.19511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.11478e+02    2.08108e+01    3.83119e-06

           Step           Time
       28405000    56810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74946e+03    1.79351e+04    1.26117e+04    1.05878e+03   -3.02008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57301e+03    1.03862e+05    2.79496e+05   -1.71900e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21431e+04   -1.73028e+06    3.50346e+05   -1.37994e+06   -1.19509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14422e+02   -2.12010e+02    1.20264e+02    3.95529e-06

           Step           Time
       28410000    56820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67764e+03    1.83958e+04    1.25441e+04    1.04915e+03   -2.92444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46947e+03    1.04029e+05    2.78788e+05   -1.72019e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21829e+04   -1.72893e+06    3.48802e+05   -1.38013e+06   -1.19503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.12301e+02    1.49571e+01    3.87808e-06

           Step           Time
       28415000    56830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32689e+03    1.86879e+04    1.25642e+04    1.08308e+03   -3.07926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56733e+03    1.04205e+05    2.79880e+05   -1.72048e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21303e+04   -1.73038e+06    3.51913e+05   -1.37847e+06   -1.19501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15828e+02   -2.12373e+02    1.21346e+02    3.86842e-06

           Step           Time
       28420000    56840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51876e+03    1.83262e+04    1.23394e+04    1.17020e+03   -2.95044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55865e+03    1.03742e+05    2.82051e+05   -1.71742e+04   -2.15354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20030e+04   -1.73196e+06    3.49624e+05   -1.38233e+06   -1.19500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.11621e+02    6.88711e+01    3.97701e-06

           Step           Time
       28425000    56850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50447e+03    1.89201e+04    1.24480e+04    1.12734e+03   -2.97990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47540e+03    1.04185e+05    2.77018e+05   -1.71509e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20076e+04   -1.73046e+06    3.49330e+05   -1.38113e+06   -1.19493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13510e+02   -2.11047e+02   -7.75411e+01    3.84729e-06

           Step           Time
       28430000    56860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52575e+03    1.81889e+04    1.25134e+04    1.18776e+03   -3.00311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44730e+03    1.04018e+05    2.80270e+05   -1.71631e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.73244e+06    3.48484e+05   -1.38396e+06   -1.19489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11347e+02    1.91120e+01    3.90490e-06

           Step           Time
       28435000    56870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46779e+03    1.81314e+04    1.26240e+04    1.03073e+03   -2.99737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50089e+03    1.03945e+05    2.81189e+05   -1.71338e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20981e+04   -1.72804e+06    3.48802e+05   -1.37923e+06   -1.19489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10626e+02    1.08265e+02    4.05297e-06

           Step           Time
       28440000    56880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51398e+03    1.88006e+04    1.23829e+04    9.94868e+02   -2.94428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51059e+03    1.03283e+05    2.79582e+05   -1.71994e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21409e+04   -1.73106e+06    3.48646e+05   -1.38242e+06   -1.19486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.12241e+02    9.78905e+00    4.01280e-06

           Step           Time
       28445000    56890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57867e+03    1.86907e+04    1.24171e+04    1.15674e+03   -3.14999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55596e+03    1.03054e+05    2.77762e+05   -1.71278e+04   -2.14445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22885e+04   -1.72723e+06    3.48472e+05   -1.37876e+06   -1.19485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10480e+02   -1.86359e+01    3.90685e-06

           Step           Time
       28450000    56900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40023e+03    1.78762e+04    1.25618e+04    1.07782e+03   -2.97918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52355e+03    1.03901e+05    2.79206e+05   -1.71820e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20479e+04   -1.73087e+06    3.48657e+05   -1.38221e+06   -1.19488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11811e+02   -1.36213e+01    3.80288e-06

           Step           Time
       28455000    56910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50638e+03    1.82852e+04    1.24859e+04    1.06618e+03   -3.01971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51955e+03    1.03520e+05    2.77054e+05   -1.71377e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21372e+04   -1.72945e+06    3.49955e+05   -1.37949e+06   -1.19480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.10721e+02   -2.84609e+01    3.91188e-06

           Step           Time
       28460000    56920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65144e+03    1.84869e+04    1.23608e+04    1.13052e+03   -2.95881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40848e+03    1.02819e+05    2.79219e+05   -1.71997e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20146e+04   -1.73042e+06    3.48735e+05   -1.38168e+06   -1.19475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.12249e+02   -2.37425e+01    3.86039e-06

           Step           Time
       28465000    56930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56066e+03    1.79111e+04    1.22979e+04    1.06915e+03   -2.97783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47762e+03    1.03480e+05    2.78207e+05   -1.71749e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19024e+04   -1.73264e+06    3.49031e+05   -1.38361e+06   -1.19474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11636e+02   -8.94846e+01    3.85877e-06

           Step           Time
       28470000    56940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67461e+03    1.83281e+04    1.26133e+04    1.10068e+03   -2.92689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45202e+03    1.03550e+05    2.78413e+05   -1.71552e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21763e+04   -1.72849e+06    3.49762e+05   -1.37873e+06   -1.19468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.11151e+02   -3.77229e+01    3.90434e-06

           Step           Time
       28475000    56950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58050e+03    1.83102e+04    1.25305e+04    1.12036e+03   -3.00231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52398e+03    1.03558e+05    2.77545e+05   -1.71494e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19836e+04   -1.72902e+06    3.48415e+05   -1.38061e+06   -1.19465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.11010e+02   -6.45933e+01    3.91941e-06

           Step           Time
       28480000    56960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60646e+03    1.79178e+04    1.24507e+04    1.10039e+03   -2.91322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47500e+03    1.03699e+05    2.78907e+05   -1.71847e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21597e+04   -1.72935e+06    3.49731e+05   -1.37962e+06   -1.19466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.11879e+02   -1.35759e+01    4.04231e-06

           Step           Time
       28485000    56970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.95705e+03    1.85751e+04    1.25124e+04    1.06445e+03   -2.97587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42904e+03    1.03908e+05    2.79738e+05   -1.71682e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21852e+04   -1.72702e+06    3.50453e+05   -1.37657e+06   -1.19460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14518e+02   -2.11472e+02    8.46907e+01    3.88069e-06

           Step           Time
       28490000    56980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43183e+03    1.87378e+04    1.25271e+04    1.14941e+03   -2.99414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46039e+03    1.04470e+05    2.77396e+05   -1.71797e+04   -2.14495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21012e+04   -1.72685e+06    3.48572e+05   -1.37828e+06   -1.19454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.11755e+02   -2.12178e+01    3.89470e-06

           Step           Time
       28495000    56990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52073e+03    1.85595e+04    1.24089e+04    1.03542e+03   -2.99031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50417e+03    1.03809e+05    2.79018e+05   -1.71184e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22250e+04   -1.72936e+06    3.48451e+05   -1.38091e+06   -1.19451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.10249e+02   -6.15878e+01    3.80740e-06

           Step           Time
       28500000    57000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52134e+03    1.81935e+04    1.23640e+04    1.12586e+03   -2.91081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38903e+03    1.03893e+05    2.77455e+05   -1.71743e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20779e+04   -1.73051e+06    3.46381e+05   -1.38413e+06   -1.19450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10864e+02   -2.11623e+02   -8.14082e+01    3.79612e-06

           Step           Time
       28505000    57010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67137e+03    1.84605e+04    1.24895e+04    1.13898e+03   -3.01074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43143e+03    1.03754e+05    2.81536e+05   -1.71521e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21767e+04   -1.72804e+06    3.48577e+05   -1.37946e+06   -1.19447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11075e+02    1.10979e+02    3.78161e-06

           Step           Time
       28510000    57020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28314e+03    1.85160e+04    1.24709e+04    1.17491e+03   -3.01951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51311e+03    1.03603e+05    2.78146e+05   -1.71549e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22697e+04   -1.73135e+06    3.48132e+05   -1.38322e+06   -1.19444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.11145e+02   -5.85488e+01    3.82807e-06

           Step           Time
       28515000    57030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65013e+03    1.81561e+04    1.23609e+04    1.06762e+03   -2.92113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45830e+03    1.03779e+05    2.79198e+05   -1.71780e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.73184e+06    3.48168e+05   -1.38367e+06   -1.19438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11713e+02   -1.54242e+01    3.71573e-06

           Step           Time
       28520000    57040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30338e+03    1.86971e+04    1.23280e+04    9.82535e+02   -2.99852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43627e+03    1.03305e+05    2.79022e+05   -1.71415e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22131e+04   -1.73153e+06    3.49822e+05   -1.38171e+06   -1.19438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.10815e+02   -2.67833e+01    3.93268e-06

           Step           Time
       28525000    57050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51743e+03    1.82731e+04    1.24376e+04    1.08467e+03   -2.91564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42903e+03    1.03919e+05    2.77899e+05   -1.71953e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20984e+04   -1.72986e+06    3.46311e+05   -1.38355e+06   -1.19432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.12140e+02   -6.70493e+00    3.78344e-06

           Step           Time
       28530000    57060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48531e+03    1.80335e+04    1.23876e+04    1.16400e+03   -3.04471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67584e+03    1.03967e+05    2.75812e+05   -1.71995e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20939e+04   -1.73260e+06    3.49813e+05   -1.38279e+06   -1.19433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.12244e+02   -1.42786e+02    3.78107e-06

           Step           Time
       28535000    57070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46084e+03    1.80736e+04    1.23827e+04    1.10363e+03   -2.89085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58221e+03    1.03475e+05    2.79320e+05   -1.71932e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21265e+04   -1.73243e+06    3.48971e+05   -1.38346e+06   -1.19429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.12087e+02    2.03975e+01    3.95307e-06

           Step           Time
       28540000    57080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46840e+03    1.83275e+04    1.23872e+04    1.09563e+03   -2.92701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39545e+03    1.04236e+05    2.81699e+05   -1.71885e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19903e+04   -1.73002e+06    3.47718e+05   -1.38230e+06   -1.19423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.11972e+02    1.12418e+02    3.77048e-06

           Step           Time
       28545000    57090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57486e+03    1.81334e+04    1.26119e+04    1.15474e+03   -3.02006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52053e+03    1.03873e+05    2.80742e+05   -1.71264e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22153e+04   -1.72939e+06    3.50276e+05   -1.37912e+06   -1.19422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14359e+02   -2.10446e+02    6.22464e+01    3.89597e-06

           Step           Time
       28550000    57100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28713e+03    1.84949e+04    1.24487e+04    1.05658e+03   -2.93284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50233e+03    1.04259e+05    2.81476e+05   -1.71154e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22260e+04   -1.72960e+06    3.46758e+05   -1.38284e+06   -1.19416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.10176e+02    8.14450e+01    3.88708e-06

           Step           Time
       28555000    57110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41024e+03    1.81371e+04    1.24078e+04    1.03479e+03   -2.96947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61164e+03    1.03718e+05    2.78051e+05   -1.71972e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21282e+04   -1.72964e+06    3.48351e+05   -1.38129e+06   -1.19417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.12186e+02    3.47137e+01    3.93491e-06

           Step           Time
       28560000    57120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58783e+03    1.79744e+04    1.25279e+04    1.16454e+03   -2.88068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42538e+03    1.03488e+05    2.77423e+05   -1.71761e+04   -2.14612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22813e+04   -1.72930e+06    3.48787e+05   -1.38052e+06   -1.19412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.11666e+02   -5.93291e+01    3.96053e-06

           Step           Time
       28565000    57130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58976e+03    1.79101e+04    1.26392e+04    1.10775e+03   -2.96060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53969e+03    1.04046e+05    2.79809e+05   -1.71774e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19789e+04   -1.72946e+06    3.47119e+05   -1.38234e+06   -1.19408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11526e+02   -2.11700e+02    6.57487e+00    3.84194e-06

           Step           Time
       28570000    57140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29168e+03    1.83811e+04    1.24504e+04    1.08452e+03   -2.91174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52048e+03    1.03815e+05    2.80513e+05   -1.71323e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20117e+04   -1.72785e+06    3.48487e+05   -1.37936e+06   -1.19405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.10590e+02    1.05431e+02    3.94497e-06

           Step           Time
       28575000    57150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46290e+03    1.83481e+04    1.26452e+04    1.22309e+03   -3.01610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57898e+03    1.03433e+05    2.80096e+05   -1.71312e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21100e+04   -1.72771e+06    3.49243e+05   -1.37847e+06   -1.19402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.10563e+02    7.58318e+01    3.88103e-06

           Step           Time
       28580000    57160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41396e+03    1.82201e+04    1.24965e+04    1.08210e+03   -3.02757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38002e+03    1.03614e+05    2.76933e+05   -1.71989e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20498e+04   -1.73201e+06    3.48238e+05   -1.38377e+06   -1.19400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.12228e+02   -1.26036e+02    4.06937e-06

           Step           Time
       28585000    57170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58854e+03    1.82801e+04    1.23764e+04    1.06424e+03   -2.93856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49495e+03    1.03292e+05    2.77743e+05   -1.71645e+04   -2.14587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21820e+04   -1.72896e+06    3.48554e+05   -1.38040e+06   -1.19397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11381e+02   -2.57939e+01    3.88344e-06

           Step           Time
       28590000    57180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38694e+03    1.80370e+04    1.24448e+04    1.09763e+03   -2.80136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51825e+03    1.04237e+05    2.77510e+05   -1.71733e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21595e+04   -1.73138e+06    3.48891e+05   -1.38249e+06   -1.19395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.11598e+02   -5.48361e+01    3.97957e-06

           Step           Time
       28595000    57190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29229e+03    1.81677e+04    1.25091e+04    1.05636e+03   -2.83474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57021e+03    1.03903e+05    2.79377e+05   -1.71207e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.72877e+06    3.47800e+05   -1.38097e+06   -1.19389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.10304e+02   -6.04983e+00    4.00647e-06

           Step           Time
       28600000    57200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37387e+03    1.82464e+04    1.23489e+04    1.14959e+03   -2.82937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45908e+03    1.03816e+05    2.80170e+05   -1.71295e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21937e+04   -1.72878e+06    3.48840e+05   -1.37994e+06   -1.19380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.10522e+02   -4.84880e+00    4.23585e-06

           Step           Time
       28605000    57210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74877e+03    1.82148e+04    1.25348e+04    1.13075e+03   -2.91685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48897e+03    1.03719e+05    2.79870e+05   -1.71537e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22646e+04   -1.72981e+06    3.47851e+05   -1.38196e+06   -1.19374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.11117e+02    8.45082e+00    4.07107e-06

           Step           Time
       28610000    57220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41306e+03    1.81036e+04    1.25388e+04    1.13170e+03   -2.83651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47495e+03    1.04220e+05    2.78779e+05   -1.71732e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.73137e+06    3.47654e+05   -1.38372e+06   -1.19373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.11595e+02   -2.87625e+01    3.91801e-06

           Step           Time
       28615000    57230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44619e+03    1.85276e+04    1.26658e+04    1.09522e+03   -2.91255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50383e+03    1.04119e+05    2.78892e+05   -1.71576e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20134e+04   -1.72803e+06    3.50638e+05   -1.37740e+06   -1.19369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14684e+02   -2.11211e+02   -1.31979e+01    3.98379e-06

           Step           Time
       28620000    57240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37148e+03    1.84441e+04    1.24842e+04    1.07169e+03   -2.87805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43253e+03    1.03590e+05    2.80138e+05   -1.71318e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20767e+04   -1.72900e+06    3.48800e+05   -1.38020e+06   -1.19367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10577e+02    2.25323e+01    3.92629e-06

           Step           Time
       28625000    57250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44393e+03    1.88660e+04    1.26410e+04    1.10172e+03   -3.00307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50444e+03    1.03742e+05    2.79491e+05   -1.71558e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.72755e+06    3.48485e+05   -1.37906e+06   -1.19360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11168e+02    9.68267e+01    3.91469e-06

           Step           Time
       28630000    57260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40639e+03    1.83932e+04    1.24245e+04    1.02047e+03   -2.81398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55717e+03    1.04064e+05    2.80084e+05   -1.71764e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19892e+04   -1.73019e+06    3.47722e+05   -1.38247e+06   -1.19356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.11674e+02    1.01193e+02    3.80091e-06

           Step           Time
       28635000    57270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59486e+03    1.78777e+04    1.24047e+04    1.06763e+03   -3.01034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50996e+03    1.04212e+05    2.79622e+05   -1.71634e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21742e+04   -1.73135e+06    3.48061e+05   -1.38329e+06   -1.19357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.11354e+02   -4.33144e+01    3.86511e-06

           Step           Time
       28640000    57280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63695e+03    1.81262e+04    1.25011e+04    1.11285e+03   -2.99361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44594e+03    1.04104e+05    2.78464e+05   -1.71396e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22346e+04   -1.73000e+06    3.47659e+05   -1.38234e+06   -1.19353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.10768e+02   -5.74550e+01    3.72232e-06

           Step           Time
       28645000    57290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49318e+03    1.83330e+04    1.23678e+04    1.07037e+03   -2.95703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53106e+03    1.04074e+05    2.76512e+05   -1.71765e+04   -2.14454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22020e+04   -1.72810e+06    3.47792e+05   -1.38030e+06   -1.19348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.11677e+02   -1.20588e+02    3.88999e-06

           Step           Time
       28650000    57300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66107e+03    1.82918e+04    1.24550e+04    1.06817e+03   -2.85634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49090e+03    1.03849e+05    2.80231e+05   -1.71779e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21671e+04   -1.72879e+06    3.50337e+05   -1.37845e+06   -1.19346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14413e+02   -2.11710e+02    6.07913e+01    3.79638e-06

           Step           Time
       28655000    57310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65294e+03    1.82985e+04    1.25161e+04    1.13438e+03   -2.97498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50810e+03    1.04163e+05    2.79985e+05   -1.71527e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21566e+04   -1.72860e+06    3.48939e+05   -1.37966e+06   -1.19346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11091e+02   -3.61992e+00    3.90042e-06

           Step           Time
       28660000    57320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32246e+03    1.79980e+04    1.25567e+04    1.10575e+03   -2.99583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39694e+03    1.04288e+05    2.80638e+05   -1.71682e+04   -2.15221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19102e+04   -1.73216e+06    3.48682e+05   -1.38348e+06   -1.19348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11472e+02    1.16669e+02    3.90881e-06

           Step           Time
       28665000    57330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52611e+03    1.84762e+04    1.24386e+04    1.01082e+03   -2.94213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50955e+03    1.03822e+05    2.81922e+05   -1.71829e+04   -2.15225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22076e+04   -1.73046e+06    3.47804e+05   -1.38266e+06   -1.19337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11834e+02    1.45535e+02    3.93608e-06

           Step           Time
       28670000    57340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75041e+03    1.81977e+04    1.25529e+04    1.12777e+03   -2.97191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62671e+03    1.03962e+05    2.78494e+05   -1.71238e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21607e+04   -1.72929e+06    3.48354e+05   -1.38093e+06   -1.19338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10380e+02   -9.46909e+01    3.75244e-06

           Step           Time
       28675000    57350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54600e+03    1.81969e+04    1.23675e+04    1.12895e+03   -2.94986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44973e+03    1.03843e+05    2.78268e+05   -1.71325e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21162e+04   -1.72981e+06    3.48010e+05   -1.38180e+06   -1.19330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.10595e+02   -6.71231e+01    3.96083e-06

           Step           Time
       28680000    57360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57811e+03    1.85056e+04    1.24903e+04    1.06397e+03   -2.87467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46933e+03    1.03885e+05    2.78795e+05   -1.70856e+04   -2.14593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22411e+04   -1.72687e+06    3.49696e+05   -1.37717e+06   -1.19327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13839e+02   -2.09446e+02   -6.44340e+01    4.03444e-06

           Step           Time
       28685000    57370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72185e+03    1.79171e+04    1.24912e+04    1.17011e+03   -2.93035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43240e+03    1.03308e+05    2.81719e+05   -1.72104e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20125e+04   -1.73105e+06    3.49308e+05   -1.38174e+06   -1.19327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.12513e+02    4.06293e+01    3.97582e-06

           Step           Time
       28690000    57380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44821e+03    1.86520e+04    1.23071e+04    1.13724e+03   -2.82520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56635e+03    1.03435e+05    2.76852e+05   -1.71660e+04   -2.14564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21249e+04   -1.72911e+06    3.48514e+05   -1.38059e+06   -1.19323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11417e+02   -3.66419e+01    3.83650e-06

           Step           Time
       28695000    57390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63439e+03    1.80440e+04    1.24917e+04    1.12103e+03   -3.00381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49417e+03    1.03944e+05    2.77877e+05   -1.72114e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22077e+04   -1.72948e+06    3.47821e+05   -1.38166e+06   -1.19322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12156e+02   -2.12536e+02    1.39791e+01    4.03028e-06

           Step           Time
       28700000    57400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60454e+03    1.78272e+04    1.23021e+04    1.13083e+03   -2.82099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58492e+03    1.03671e+05    2.80484e+05   -1.72013e+04   -2.15331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21707e+04   -1.73356e+06    3.48023e+05   -1.38554e+06   -1.19318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.12287e+02    2.98346e+01    3.86787e-06

           Step           Time
       28705000    57410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39313e+03    1.87489e+04    1.27477e+04    1.13875e+03   -2.91853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50679e+03    1.03616e+05    2.79427e+05   -1.71601e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20535e+04   -1.72969e+06    3.49410e+05   -1.38028e+06   -1.19312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.11273e+02    7.69141e+00    3.84858e-06

           Step           Time
       28710000    57420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49987e+03    1.83754e+04    1.24515e+04    1.07606e+03   -3.00181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40698e+03    1.04087e+05    2.79993e+05   -1.71592e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20769e+04   -1.73007e+06    3.48971e+05   -1.38110e+06   -1.19311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11252e+02    4.21437e+01    3.79693e-06

           Step           Time
       28715000    57430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46755e+03    1.86013e+04    1.24213e+04    1.12542e+03   -2.93926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47414e+03    1.03860e+05    2.80673e+05   -1.71970e+04   -2.15293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19142e+04   -1.73252e+06    3.48668e+05   -1.38386e+06   -1.19309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.12181e+02    3.22792e+00    3.99871e-06

           Step           Time
       28720000    57440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56142e+03    1.82488e+04    1.25308e+04    1.08738e+03   -2.91747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40275e+03    1.03964e+05    2.79728e+05   -1.71567e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22511e+04   -1.72933e+06    3.49113e+05   -1.38022e+06   -1.19309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11190e+02   -1.73000e+01    4.06662e-06

           Step           Time
       28725000    57450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76859e+03    1.84699e+04    1.26152e+04    1.11458e+03   -2.87122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50713e+03    1.03786e+05    2.78859e+05   -1.71123e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22099e+04   -1.72784e+06    3.51702e+05   -1.37614e+06   -1.19305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15639e+02   -2.10099e+02   -7.75541e+00    4.08733e-06

           Step           Time
       28730000    57460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71130e+03    1.82217e+04    1.25017e+04    1.03045e+03   -2.95299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44241e+03    1.03985e+05    2.81323e+05   -1.72067e+04   -2.15311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20731e+04   -1.73198e+06    3.50341e+05   -1.38164e+06   -1.19304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14418e+02   -2.12421e+02    5.56030e+01    3.93883e-06

           Step           Time
       28735000    57470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29377e+03    1.82959e+04    1.24963e+04    1.15875e+03   -2.95104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45446e+03    1.04459e+05    2.80275e+05   -1.71514e+04   -2.15320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20408e+04   -1.73283e+06    3.47353e+05   -1.38547e+06   -1.19302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11736e+02   -2.11059e+02   -5.21336e+01    3.99574e-06

           Step           Time
       28740000    57480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59427e+03    1.85898e+04    1.23962e+04    1.05970e+03   -3.06592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47894e+03    1.04452e+05    2.79388e+05   -1.71198e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22017e+04   -1.72732e+06    3.47499e+05   -1.37982e+06   -1.19295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11867e+02   -2.10283e+02   -2.55768e+00    3.92809e-06

           Step           Time
       28745000    57490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42819e+03    1.84253e+04    1.25537e+04    1.07692e+03   -3.01068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53717e+03    1.03646e+05    2.79811e+05   -1.71670e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19609e+04   -1.72975e+06    3.49286e+05   -1.38047e+06   -1.19295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11443e+02    8.02663e+01    3.94632e-06

           Step           Time
       28750000    57500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56367e+03    1.85550e+04    1.25998e+04    1.10934e+03   -2.89668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45257e+03    1.03948e+05    2.79224e+05   -1.71375e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21806e+04   -1.72945e+06    3.49018e+05   -1.38044e+06   -1.19288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10719e+02   -6.08545e+01    4.02380e-06

           Step           Time
       28755000    57510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53064e+03    1.81589e+04    1.24461e+04    1.11098e+03   -2.97028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42711e+03    1.04416e+05    2.80881e+05   -1.71778e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21946e+04   -1.73112e+06    3.49145e+05   -1.38198e+06   -1.19287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.11708e+02    1.52537e+02    4.09498e-06

           Step           Time
       28760000    57520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57903e+03    1.83106e+04    1.24704e+04    1.02814e+03   -2.98983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37609e+03    1.04609e+05    2.78952e+05   -1.71831e+04   -2.15237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21809e+04   -1.73303e+06    3.49978e+05   -1.38306e+06   -1.19284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.11839e+02   -3.82252e+01    3.83476e-06

           Step           Time
       28765000    57530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17619e+03    1.82973e+04    1.24606e+04    1.07067e+03   -3.01005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56320e+03    1.04341e+05    2.76971e+05   -1.71329e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21770e+04   -1.72819e+06    3.48250e+05   -1.37994e+06   -1.19285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.10604e+02   -9.72986e+01    4.19039e-06

           Step           Time
       28770000    57540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44647e+03    1.85517e+04    1.23625e+04    1.07788e+03   -2.92293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56259e+03    1.03924e+05    2.77048e+05   -1.71466e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21768e+04   -1.72881e+06    3.49594e+05   -1.37921e+06   -1.19282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13747e+02   -2.10942e+02   -4.69807e+01    4.06109e-06

           Step           Time
       28775000    57550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48324e+03    1.87967e+04    1.26059e+04    1.15155e+03   -2.86896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42353e+03    1.04571e+05    2.80249e+05   -1.71853e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21311e+04   -1.72924e+06    3.48445e+05   -1.38080e+06   -1.19277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11894e+02    1.13477e+02    4.05576e-06

           Step           Time
       28780000    57560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87117e+03    1.82116e+04    1.24737e+04    1.09453e+03   -2.93501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38139e+03    1.03880e+05    2.77054e+05   -1.71645e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20672e+04   -1.73006e+06    3.46881e+05   -1.38318e+06   -1.19273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11312e+02   -2.11381e+02   -1.27504e+02    3.95401e-06

           Step           Time
       28785000    57570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72889e+03    1.86731e+04    1.25115e+04    1.09646e+03   -2.88266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51638e+03    1.04044e+05    2.81586e+05   -1.71942e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21300e+04   -1.72943e+06    3.49645e+05   -1.37979e+06   -1.19264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13793e+02   -2.12113e+02    1.37209e+02    3.88260e-06

           Step           Time
       28790000    57580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56529e+03    1.85293e+04    1.24038e+04    1.07276e+03   -3.00253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55297e+03    1.04244e+05    2.79559e+05   -1.71490e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22073e+04   -1.72891e+06    3.50420e+05   -1.37849e+06   -1.19263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14488e+02   -2.11001e+02    3.75694e+01    3.95629e-06

           Step           Time
       28795000    57590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49007e+03    1.85116e+04    1.24243e+04    1.10763e+03   -3.03299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53142e+03    1.04013e+05    2.77461e+05   -1.71674e+04   -2.14444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21278e+04   -1.72698e+06    3.47771e+05   -1.37921e+06   -1.19257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.11454e+02   -1.96740e+01    3.93536e-06

           Step           Time
       28800000    57600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56340e+03    1.83032e+04    1.24482e+04    1.02658e+03   -2.91814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49040e+03    1.04374e+05    2.77394e+05   -1.71696e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22761e+04   -1.73102e+06    3.49454e+05   -1.38157e+06   -1.19258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11507e+02   -4.64270e+01    4.02358e-06

           Step           Time
       28805000    57610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74075e+03    1.83926e+04    1.24258e+04    1.08628e+03   -2.88302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53100e+03    1.03866e+05    2.81814e+05   -1.71541e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.72955e+06    3.49111e+05   -1.38044e+06   -1.19252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.11126e+02    5.19246e+01    3.89509e-06

           Step           Time
       28810000    57620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63851e+03    1.81774e+04    1.24637e+04    1.15749e+03   -2.92441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40617e+03    1.04075e+05    2.80078e+05   -1.71363e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21537e+04   -1.72849e+06    3.50341e+05   -1.37815e+06   -1.19255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14418e+02   -2.10687e+02   -6.63621e-01    3.94006e-06

           Step           Time
       28815000    57630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61926e+03    1.84914e+04    1.24861e+04    1.05590e+03   -2.87738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40849e+03    1.04327e+05    2.76853e+05   -1.71562e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21226e+04   -1.72984e+06    3.48843e+05   -1.38099e+06   -1.19252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11177e+02   -1.71634e+02    4.03766e-06

           Step           Time
       28820000    57640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62576e+03    1.81445e+04    1.24414e+04    1.09648e+03   -2.92415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59386e+03    1.03902e+05    2.81423e+05   -1.71441e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20612e+04   -1.72782e+06    3.49365e+05   -1.37846e+06   -1.19247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.10880e+02    1.35346e+02    3.98646e-06

           Step           Time
       28825000    57650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59932e+03    1.85482e+04    1.23690e+04    1.05728e+03   -2.91069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50239e+03    1.04154e+05    2.81002e+05   -1.71372e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21511e+04   -1.72975e+06    3.48881e+05   -1.38087e+06   -1.19243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.10709e+02    5.42141e+01    4.08084e-06

           Step           Time
       28830000    57660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35069e+03    1.84379e+04    1.23279e+04    1.04074e+03   -2.79069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48348e+03    1.04235e+05    2.78654e+05   -1.71229e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19320e+04   -1.72890e+06    3.48579e+05   -1.38032e+06   -1.19240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.10360e+02   -1.64024e+01    3.95736e-06

           Step           Time
       28835000    57670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59751e+03    1.82955e+04    1.23589e+04    1.04676e+03   -3.01790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57588e+03    1.04072e+05    2.78040e+05   -1.71637e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20629e+04   -1.73296e+06    3.50151e+05   -1.38281e+06   -1.19234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.11362e+02   -1.18155e+01    4.03775e-06

           Step           Time
       28840000    57680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61597e+03    1.82772e+04    1.25517e+04    1.13144e+03   -2.82888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44755e+03    1.04271e+05    2.78417e+05   -1.71323e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22146e+04   -1.72705e+06    3.48349e+05   -1.37871e+06   -1.19231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10590e+02   -4.46822e+01    4.13599e-06

           Step           Time
       28845000    57690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61626e+03    1.82302e+04    1.23839e+04    1.05824e+03   -2.91814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51032e+03    1.03432e+05    2.77895e+05   -1.71319e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20458e+04   -1.73013e+06    3.48798e+05   -1.38133e+06   -1.19227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10581e+02   -9.22171e+01    3.88396e-06

           Step           Time
       28850000    57700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74295e+03    1.80807e+04    1.25846e+04    1.12978e+03   -2.94181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47800e+03    1.03998e+05    2.80825e+05   -1.71715e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19352e+04   -1.72998e+06    3.49484e+05   -1.38049e+06   -1.19227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.11553e+02    7.71348e+01    4.01204e-06

           Step           Time
       28855000    57710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55080e+03    1.84405e+04    1.23802e+04    1.14685e+03   -2.91425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68133e+03    1.03955e+05    2.80220e+05   -1.71924e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22111e+04   -1.72950e+06    3.47971e+05   -1.38153e+06   -1.19214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12291e+02   -2.12068e+02    1.12586e+02    4.05093e-06

           Step           Time
       28860000    57720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39035e+03    1.82909e+04    1.24107e+04    1.07516e+03   -2.90179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56325e+03    1.04258e+05    2.78917e+05   -1.71737e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21192e+04   -1.72929e+06    3.49305e+05   -1.37999e+06   -1.19219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11607e+02    3.27198e+01    4.04963e-06

           Step           Time
       28865000    57730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54115e+03    1.86718e+04    1.24155e+04    1.13191e+03   -2.95514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61243e+03    1.04292e+05    2.76502e+05   -1.71207e+04   -2.14332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21972e+04   -1.72603e+06    3.50597e+05   -1.37544e+06   -1.19212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14647e+02   -2.10304e+02   -6.18243e+01    4.09883e-06

           Step           Time
       28870000    57740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78324e+03    1.82643e+04    1.26662e+04    1.10141e+03   -3.00104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47050e+03    1.04078e+05    2.79476e+05   -1.71267e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22298e+04   -1.72840e+06    3.49789e+05   -1.37861e+06   -1.19208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.10453e+02   -2.95526e+01    3.87483e-06

           Step           Time
       28875000    57750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59268e+03    1.82671e+04    1.26401e+04    1.07990e+03   -2.98972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54784e+03    1.03947e+05    2.80248e+05   -1.72019e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20475e+04   -1.73118e+06    3.47229e+05   -1.38395e+06   -1.19207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11625e+02   -2.12302e+02    1.11149e+02    3.96947e-06

           Step           Time
       28880000    57760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60883e+03    1.80570e+04    1.24287e+04    1.08934e+03   -2.93262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48760e+03    1.03992e+05    2.78734e+05   -1.71909e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22925e+04   -1.73115e+06    3.48509e+05   -1.38264e+06   -1.19207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.12032e+02   -3.24966e+01    3.79932e-06

           Step           Time
       28885000    57770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31981e+03    1.84658e+04    1.24727e+04    1.09979e+03   -3.00998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54925e+03    1.04091e+05    2.78035e+05   -1.71029e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21289e+04   -1.72895e+06    3.48350e+05   -1.38060e+06   -1.19203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.09869e+02   -1.06982e+02    4.06174e-06

           Step           Time
       28890000    57780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51275e+03    1.81170e+04    1.24988e+04    1.09638e+03   -2.96242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39659e+03    1.04277e+05    2.78262e+05   -1.72273e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21716e+04   -1.73151e+06    3.49539e+05   -1.38197e+06   -1.19200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.12929e+02   -1.08063e+01    3.95145e-06

           Step           Time
       28895000    57790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48716e+03    1.82023e+04    1.25201e+04    1.04859e+03   -2.92731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50545e+03    1.04476e+05    2.80281e+05   -1.71839e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20419e+04   -1.72933e+06    3.48528e+05   -1.38080e+06   -1.19192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11860e+02    6.85152e+01    3.76278e-06

           Step           Time
       28900000    57800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59032e+03    1.82360e+04    1.24750e+04    1.08725e+03   -3.00380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52742e+03    1.04118e+05    2.78653e+05   -1.72129e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19646e+04   -1.73089e+06    3.48536e+05   -1.38236e+06   -1.19190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.12574e+02   -5.19623e+00    4.02323e-06

           Step           Time
       28905000    57810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61983e+03    1.80960e+04    1.24016e+04    9.94463e+02   -3.00068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60161e+03    1.04868e+05    2.78676e+05   -1.71591e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.72973e+06    3.48428e+05   -1.38130e+06   -1.19185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11248e+02    5.45887e+01    3.91992e-06

           Step           Time
       28910000    57820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57828e+03    1.80539e+04    1.25522e+04    1.14678e+03   -2.92283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44285e+03    1.03839e+05    2.80407e+05   -1.71606e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21310e+04   -1.73025e+06    3.47448e+05   -1.38280e+06   -1.19182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11821e+02   -2.11286e+02    1.78937e+01    3.96982e-06

           Step           Time
       28915000    57830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66358e+03    1.85216e+04    1.23607e+04    1.14991e+03   -2.93814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46914e+03    1.03856e+05    2.81206e+05   -1.71714e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20708e+04   -1.72971e+06    3.50149e+05   -1.37956e+06   -1.19178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14245e+02   -2.11551e+02    6.63450e+01    4.04152e-06

           Step           Time
       28920000    57840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44248e+03    1.84380e+04    1.23793e+04    1.11890e+03   -2.92162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58327e+03    1.04343e+05    2.79586e+05   -1.71790e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20982e+04   -1.73015e+06    3.49673e+05   -1.38048e+06   -1.19176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13818e+02   -2.11738e+02    1.21734e+02    4.05859e-06

           Step           Time
       28925000    57850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57988e+03    1.81963e+04    1.24326e+04    1.12758e+03   -2.87304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53584e+03    1.03778e+05    2.81000e+05   -1.71558e+04   -2.15175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20400e+04   -1.73109e+06    3.47633e+05   -1.38346e+06   -1.19170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11987e+02   -2.11167e+02    2.57713e+01    3.86840e-06

           Step           Time
       28930000    57860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46810e+03    1.83178e+04    1.23550e+04    1.07138e+03   -2.89229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52346e+03    1.04125e+05    2.78006e+05   -1.71260e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21635e+04   -1.72936e+06    3.48529e+05   -1.38083e+06   -1.19166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.10435e+02   -1.13597e+01    4.03267e-06

           Step           Time
       28935000    57870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57046e+03    1.84207e+04    1.24530e+04    9.87713e+02   -2.90170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49206e+03    1.03863e+05    2.80545e+05   -1.71930e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20655e+04   -1.73123e+06    3.48503e+05   -1.38272e+06   -1.19160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.12082e+02    6.04619e+01    3.91992e-06

           Step           Time
       28940000    57880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47971e+03    1.86315e+04    1.25187e+04    1.17020e+03   -2.91272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47534e+03    1.04344e+05    2.79951e+05   -1.71643e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20206e+04   -1.72745e+06    3.48462e+05   -1.37898e+06   -1.19155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11375e+02    6.46784e+00    3.91789e-06

           Step           Time
       28945000    57890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50006e+03    1.83066e+04    1.25171e+04    1.07234e+03   -2.85158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51060e+03    1.03826e+05    2.78732e+05   -1.71055e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22526e+04   -1.72852e+06    3.47536e+05   -1.38098e+06   -1.19157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11900e+02   -2.09931e+02   -5.76833e+01    3.98407e-06

           Step           Time
       28950000    57900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58947e+03    1.84485e+04    1.24393e+04    1.08106e+03   -2.88762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49044e+03    1.04053e+05    2.78793e+05   -1.71632e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21678e+04   -1.72841e+06    3.49609e+05   -1.37880e+06   -1.19149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.11349e+02    1.29931e+01    4.01698e-06

           Step           Time
       28955000    57910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52622e+03    1.82645e+04    1.24567e+04    1.16437e+03   -2.89391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54446e+03    1.03979e+05    2.76483e+05   -1.71403e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19611e+04   -1.73095e+06    3.48970e+05   -1.38198e+06   -1.19149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10787e+02   -1.96778e+02    3.89359e-06

           Step           Time
       28960000    57920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35212e+03    1.84374e+04    1.23569e+04    1.08490e+03   -2.94950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47968e+03    1.04241e+05    2.79816e+05   -1.71635e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.72808e+06    3.50722e+05   -1.37736e+06   -1.19149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14759e+02   -2.11357e+02    1.14164e+02    3.92617e-06

           Step           Time
       28965000    57930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42835e+03    1.88259e+04    1.25401e+04    1.13208e+03   -2.96125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42521e+03    1.04182e+05    2.76625e+05   -1.71630e+04   -2.14475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20355e+04   -1.72768e+06    3.49397e+05   -1.37828e+06   -1.19145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11343e+02   -8.98783e+01    4.08747e-06

           Step           Time
       28970000    57940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80298e+03    1.84467e+04    1.24843e+04    1.18101e+03   -3.00577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53731e+03    1.03642e+05    2.78490e+05   -1.71758e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22831e+04   -1.73029e+06    3.48199e+05   -1.38209e+06   -1.19141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.11658e+02   -8.83373e+01    4.04649e-06

           Step           Time
       28975000    57950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50141e+03    1.83218e+04    1.23390e+04    1.05797e+03   -2.98586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52016e+03    1.04570e+05    2.79456e+05   -1.72274e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.73105e+06    3.48081e+05   -1.38297e+06   -1.19138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.12931e+02    7.97750e+01    3.84787e-06

           Step           Time
       28980000    57960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36264e+03    1.83393e+04    1.23701e+04    1.15728e+03   -2.94470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65624e+03    1.04467e+05    2.80529e+05   -1.71610e+04   -2.15329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21517e+04   -1.73236e+06    3.47108e+05   -1.38526e+06   -1.19135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11516e+02   -2.11295e+02    2.01287e+01    3.99658e-06

           Step           Time
       28985000    57970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44568e+03    1.82161e+04    1.25520e+04    1.13715e+03   -3.00770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42989e+03    1.04181e+05    2.80188e+05   -1.72342e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20260e+04   -1.73094e+06    3.48680e+05   -1.38226e+06   -1.19132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.13099e+02    6.01848e+01    4.03334e-06

           Step           Time
       28990000    57980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54942e+03    1.82028e+04    1.22752e+04    1.04211e+03   -2.96805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57846e+03    1.05016e+05    2.79389e+05   -1.71625e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20237e+04   -1.73089e+06    3.48921e+05   -1.38197e+06   -1.19128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11333e+02   -4.50962e+01    4.08314e-06

           Step           Time
       28995000    57990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47064e+03    1.82304e+04    1.23808e+04    1.05466e+03   -2.88488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37660e+03    1.04537e+05    2.81612e+05   -1.71726e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21603e+04   -1.73061e+06    3.48058e+05   -1.38255e+06   -1.19124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.11580e+02    9.01491e+01    3.91377e-06

           Step           Time
       29000000    58000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71715e+03    1.82275e+04    1.25433e+04    1.09795e+03   -2.95844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54537e+03    1.04315e+05    2.78221e+05   -1.71632e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21516e+04   -1.72898e+06    3.48929e+05   -1.38005e+06   -1.19122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.11350e+02   -3.31841e+01    3.86891e-06

           Step           Time
       29005000    58010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73820e+03    1.81024e+04    1.23917e+04    1.12392e+03   -2.93824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44150e+03    1.04042e+05    2.79248e+05   -1.71950e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19563e+04   -1.73123e+06    3.47746e+05   -1.38348e+06   -1.19116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.12132e+02   -5.33177e+01    3.81580e-06

           Step           Time
       29010000    58020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83722e+03    1.84659e+04    1.23917e+04    1.02488e+03   -2.93046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44398e+03    1.03982e+05    2.79552e+05   -1.71393e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22346e+04   -1.73042e+06    3.47981e+05   -1.38244e+06   -1.19117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12299e+02   -2.10761e+02   -8.10196e+01    3.86331e-06

           Step           Time
       29015000    58030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50686e+03    1.83573e+04    1.25002e+04    1.11783e+03   -2.97058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51203e+03    1.04286e+05    2.77898e+05   -1.71708e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20742e+04   -1.73078e+06    3.50964e+05   -1.37982e+06   -1.19118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14977e+02   -2.11537e+02   -5.10348e+01    4.02650e-06

           Step           Time
       29020000    58040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65243e+03    1.81358e+04    1.25022e+04    1.03933e+03   -2.83026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44808e+03    1.04473e+05    2.80384e+05   -1.72031e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22037e+04   -1.73174e+06    3.47959e+05   -1.38378e+06   -1.19112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.12331e+02    5.58601e+00    3.92620e-06

           Step           Time
       29025000    58050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58178e+03    1.80937e+04    1.27362e+04    1.00969e+03   -2.90659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56690e+03    1.04343e+05    2.81242e+05   -1.71777e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22152e+04   -1.73000e+06    3.49816e+05   -1.38018e+06   -1.19109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.11705e+02    1.17337e+02    3.89024e-06

           Step           Time
       29030000    58060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43406e+03    1.84106e+04    1.25597e+04    1.11116e+03   -2.98897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49017e+03    1.04488e+05    2.80613e+05   -1.71823e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21532e+04   -1.73039e+06    3.48564e+05   -1.38182e+06   -1.19104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11820e+02    9.47515e+01    4.03706e-06

           Step           Time
       29035000    58070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71323e+03    1.86026e+04    1.25713e+04    1.04040e+03   -2.95618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49068e+03    1.04363e+05    2.79570e+05   -1.71646e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20931e+04   -1.72908e+06    3.49759e+05   -1.37933e+06   -1.19097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13895e+02   -2.11384e+02    3.20632e+01    4.02754e-06

           Step           Time
       29040000    58080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56570e+03    1.82752e+04    1.26228e+04    1.13693e+03   -2.96348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49401e+03    1.04017e+05    2.78263e+05   -1.71365e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21476e+04   -1.72752e+06    3.49368e+05   -1.37815e+06   -1.19098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.10694e+02    2.39951e+01    4.05722e-06

Writing checkpoint, step 29040100 at Thu Dec 14 02:14:24 2023


           Step           Time
       29045000    58090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52570e+03    1.82666e+04    1.24554e+04    1.11384e+03   -2.90011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51063e+03    1.04130e+05    2.77481e+05   -1.71435e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19173e+04   -1.73102e+06    3.49057e+05   -1.38196e+06   -1.19095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10864e+02   -1.07821e+02    3.94137e-06

           Step           Time
       29050000    58100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54890e+03    1.81629e+04    1.23750e+04    1.06659e+03   -2.89954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53573e+03    1.04306e+05    2.81574e+05   -1.71537e+04   -2.15312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21434e+04   -1.73146e+06    3.47655e+05   -1.38381e+06   -1.19090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.11114e+02    7.49538e+01    3.97399e-06

           Step           Time
       29055000    58110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62290e+03    1.83011e+04    1.26139e+04    1.04857e+03   -3.03652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48098e+03    1.04553e+05    2.82725e+05   -1.71253e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20873e+04   -1.72938e+06    3.47493e+05   -1.38189e+06   -1.19087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11862e+02   -2.10419e+02    5.10632e+01    3.96754e-06

           Step           Time
       29060000    58120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63901e+03    1.84107e+04    1.26164e+04    1.16930e+03   -2.95234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54819e+03    1.03851e+05    2.79132e+05   -1.71332e+04   -2.14681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22234e+04   -1.72731e+06    3.49497e+05   -1.37781e+06   -1.19087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.10612e+02    1.03318e+02    3.94634e-06

           Step           Time
       29065000    58130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40935e+03    1.85390e+04    1.24559e+04    1.15918e+03   -2.86047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61285e+03    1.03894e+05    2.79858e+05   -1.71693e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18221e+04   -1.73096e+06    3.48892e+05   -1.38207e+06   -1.19081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11500e+02    7.39625e+01    3.79826e-06

           Step           Time
       29070000    58140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46709e+03    1.81627e+04    1.24744e+04    1.12300e+03   -2.97941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48495e+03    1.04390e+05    2.79276e+05   -1.71519e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21677e+04   -1.72976e+06    3.50198e+05   -1.37956e+06   -1.19085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14289e+02   -2.11072e+02   -4.54773e+00    3.99374e-06

           Step           Time
       29075000    58150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31627e+03    1.79425e+04    1.23958e+04    1.09594e+03   -2.86606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45656e+03    1.04537e+05    2.77981e+05   -1.71839e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20773e+04   -1.73358e+06    3.47699e+05   -1.38588e+06   -1.19076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.11859e+02   -9.87402e+01    3.93251e-06

           Step           Time
       29080000    58160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74037e+03    1.80213e+04    1.25601e+04    1.08770e+03   -2.95596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50484e+03    1.04268e+05    2.79289e+05   -1.71315e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21020e+04   -1.72978e+06    3.46587e+05   -1.38319e+06   -1.19069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11048e+02   -2.10569e+02   -9.79855e+01    3.96886e-06

           Step           Time
       29085000    58170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59365e+03    1.79362e+04    1.25187e+04    1.07402e+03   -2.86914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46503e+03    1.04504e+05    2.78254e+05   -1.71631e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19062e+04   -1.73035e+06    3.47027e+05   -1.38333e+06   -1.19064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11443e+02   -2.11346e+02   -1.32419e+02    3.88680e-06

           Step           Time
       29090000    58180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54102e+03    1.80683e+04    1.25951e+04    1.07168e+03   -2.97488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44175e+03    1.04375e+05    2.79141e+05   -1.71769e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22577e+04   -1.72994e+06    3.47865e+05   -1.38207e+06   -1.19062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12196e+02   -2.11685e+02   -2.29477e+01    3.79286e-06

           Step           Time
       29095000    58190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36425e+03    1.85420e+04    1.24406e+04    1.05697e+03   -2.92326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41093e+03    1.04031e+05    2.80611e+05   -1.71204e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19766e+04   -1.73007e+06    3.48962e+05   -1.38111e+06   -1.19062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.10297e+02   -5.59849e+00    3.81346e-06

           Step           Time
       29100000    58200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55060e+03    1.84408e+04    1.23059e+04    1.02031e+03   -2.88260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43659e+03    1.04127e+05    2.76424e+05   -1.71514e+04   -2.14579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21686e+04   -1.72935e+06    3.48051e+05   -1.38130e+06   -1.19058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11059e+02   -1.53889e+02    4.07470e-06

           Step           Time
       29105000    58210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54430e+03    1.80711e+04    1.24729e+04    1.07593e+03   -2.99525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67079e+03    1.04101e+05    2.79174e+05   -1.71866e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20274e+04   -1.73093e+06    3.47873e+05   -1.38306e+06   -1.19056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.11926e+02    1.07880e+02    4.06196e-06

           Step           Time
       29110000    58220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34349e+03    1.82063e+04    1.24288e+04    1.08299e+03   -2.90938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55533e+03    1.04279e+05    2.80119e+05   -1.71501e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19496e+04   -1.73205e+06    3.47231e+05   -1.38482e+06   -1.19054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11627e+02   -2.11026e+02   -3.83458e+01    3.87989e-06

           Step           Time
       29115000    58230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61502e+03    1.82243e+04    1.24956e+04    1.04287e+03   -2.99744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43794e+03    1.04412e+05    2.79707e+05   -1.71602e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21823e+04   -1.72958e+06    3.50216e+05   -1.37937e+06   -1.19049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14306e+02   -2.11275e+02   -9.72154e+00    3.99579e-06

           Step           Time
       29120000    58240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59193e+03    1.80432e+04    1.25628e+04    1.11452e+03   -2.93363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50795e+03    1.04366e+05    2.79759e+05   -1.71446e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20525e+04   -1.72895e+06    3.47825e+05   -1.38113e+06   -1.19048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.10892e+02    5.84276e+01    3.97672e-06

           Step           Time
       29125000    58250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71618e+03    1.79877e+04    1.24299e+04    1.08779e+03   -2.91892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49210e+03    1.04301e+05    2.77376e+05   -1.71690e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22020e+04   -1.73016e+06    3.48062e+05   -1.38209e+06   -1.19044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.11491e+02   -1.25177e+02    3.96008e-06

           Step           Time
       29130000    58260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39298e+03    1.79081e+04    1.24025e+04    1.17652e+03   -2.96171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59474e+03    1.04964e+05    2.78856e+05   -1.71338e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21441e+04   -1.73178e+06    3.49299e+05   -1.38249e+06   -1.19042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.10626e+02    5.29480e-02    3.91702e-06

           Step           Time
       29135000    58270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34335e+03    1.84146e+04    1.23727e+04    1.12906e+03   -2.92469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49360e+03    1.04577e+05    2.78149e+05   -1.72060e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19521e+04   -1.73230e+06    3.49576e+05   -1.38272e+06   -1.19037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.12403e+02   -1.32421e+01    3.89020e-06

           Step           Time
       29140000    58280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65785e+03    1.82665e+04    1.24149e+04    1.07267e+03   -2.96713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43528e+03    1.04137e+05    2.77431e+05   -1.71550e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21122e+04   -1.72892e+06    3.48394e+05   -1.38052e+06   -1.19034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11146e+02   -1.06649e+02    3.87433e-06

           Step           Time
       29145000    58290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47326e+03    1.84046e+04    1.25520e+04    1.03851e+03   -2.94428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48520e+03    1.04083e+05    2.79020e+05   -1.71067e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21020e+04   -1.73100e+06    3.48249e+05   -1.38275e+06   -1.19033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.09961e+02   -7.41338e+01    3.95519e-06

           Step           Time
       29150000    58300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42802e+03    1.86928e+04    1.23471e+04    1.02044e+03   -2.96086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50179e+03    1.04157e+05    2.77522e+05   -1.71950e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22291e+04   -1.73219e+06    3.50588e+05   -1.38160e+06   -1.19030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14639e+02   -2.12131e+02   -7.77710e+01    3.87737e-06

           Step           Time
       29155000    58310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47284e+03    1.79263e+04    1.23987e+04    1.11376e+03   -2.99086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43658e+03    1.04148e+05    2.76950e+05   -1.71256e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21549e+04   -1.73092e+06    3.47787e+05   -1.38314e+06   -1.19027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.10426e+02   -1.29636e+02    3.89646e-06

           Step           Time
       29160000    58320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47881e+03    1.80855e+04    1.24302e+04    1.11430e+03   -3.01791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63501e+03    1.04411e+05    2.78978e+05   -1.71098e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21726e+04   -1.73002e+06    3.47973e+05   -1.38205e+06   -1.19019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.10037e+02   -7.47069e+01    4.04610e-06

           Step           Time
       29165000    58330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76026e+03    1.84501e+04    1.24176e+04    1.08670e+03   -2.99105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41309e+03    1.04240e+05    2.79930e+05   -1.71644e+04   -2.15256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21012e+04   -1.73231e+06    3.48269e+05   -1.38404e+06   -1.19014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11378e+02   -1.03510e+02    3.89198e-06

           Step           Time
       29170000    58340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59426e+03    1.83138e+04    1.23893e+04    1.09553e+03   -2.83064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41380e+03    1.04018e+05    2.80043e+05   -1.71527e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21237e+04   -1.72926e+06    3.48083e+05   -1.38118e+06   -1.19013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.11090e+02    3.35474e+01    4.13345e-06

           Step           Time
       29175000    58350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41148e+03    1.81375e+04    1.24232e+04    1.05223e+03   -2.92528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49951e+03    1.04065e+05    2.80909e+05   -1.71545e+04   -2.15304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19788e+04   -1.73264e+06    3.49100e+05   -1.38354e+06   -1.19012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11135e+02   -5.85600e+00    4.13276e-06

           Step           Time
       29180000    58360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27523e+03    1.83492e+04    1.24193e+04    1.10766e+03   -2.98080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54542e+03    1.04318e+05    2.81465e+05   -1.71195e+04   -2.15462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18353e+04   -1.73341e+06    3.47452e+05   -1.38596e+06   -1.19008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11825e+02   -2.10276e+02    1.55297e+01    3.90920e-06

           Step           Time
       29185000    58370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60197e+03    1.82479e+04    1.25212e+04    1.16511e+03   -2.91082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50034e+03    1.03987e+05    2.79853e+05   -1.71457e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22184e+04   -1.72971e+06    3.47460e+05   -1.38225e+06   -1.19001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11832e+02   -2.10919e+02   -6.86372e+01    4.08300e-06

           Step           Time
       29190000    58380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74780e+03    1.79753e+04    1.25841e+04    1.12027e+03   -2.98373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41266e+03    1.04168e+05    2.81230e+05   -1.71430e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20605e+04   -1.73041e+06    3.47175e+05   -1.38324e+06   -1.18998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11576e+02   -2.10854e+02   -1.51612e+01    3.85925e-06

           Step           Time
       29195000    58390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83584e+03    1.85480e+04    1.24616e+04    1.08373e+03   -3.03253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37603e+03    1.03952e+05    2.80773e+05   -1.71869e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20076e+04   -1.73011e+06    3.49061e+05   -1.38105e+06   -1.18996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11933e+02   -1.57201e+01    3.85583e-06

           Step           Time
       29200000    58400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76740e+03    1.84641e+04    1.25358e+04    1.06115e+03   -2.94217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41630e+03    1.04051e+05    2.81278e+05   -1.71557e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20108e+04   -1.72887e+06    3.49871e+05   -1.37900e+06   -1.18994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.11164e+02    1.12760e+02    3.91902e-06

           Step           Time
       29205000    58410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51157e+03    1.81228e+04    1.24775e+04    1.12346e+03   -2.95439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44787e+03    1.04420e+05    2.80832e+05   -1.71450e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21271e+04   -1.73071e+06    3.48380e+05   -1.38233e+06   -1.18991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.10902e+02    9.95142e+01    3.97719e-06

           Step           Time
       29210000    58420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71360e+03    1.82297e+04    1.24017e+04    9.91859e+02   -2.87504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51479e+03    1.03867e+05    2.79741e+05   -1.71615e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22741e+04   -1.72863e+06    3.49480e+05   -1.37915e+06   -1.18989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11307e+02    5.65255e+01    3.95240e-06

           Step           Time
       29215000    58430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39850e+03    1.83090e+04    1.25990e+04    1.12460e+03   -3.03903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58618e+03    1.04448e+05    2.80039e+05   -1.71842e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20048e+04   -1.73168e+06    3.47905e+05   -1.38378e+06   -1.18984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11866e+02    4.05920e+01    3.83982e-06

           Step           Time
       29220000    58440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54460e+03    1.82663e+04    1.25766e+04    1.02977e+03   -3.00495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44896e+03    1.04322e+05    2.79553e+05   -1.71456e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19672e+04   -1.72852e+06    3.48033e+05   -1.38049e+06   -1.18982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.10917e+02    1.38456e+01    3.94154e-06

           Step           Time
       29225000    58450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42821e+03    1.85600e+04    1.23908e+04    1.09479e+03   -2.97244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44633e+03    1.04314e+05    2.80040e+05   -1.71795e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20820e+04   -1.73072e+06    3.48435e+05   -1.38228e+06   -1.18979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11751e+02    5.18606e+01    3.93352e-06

           Step           Time
       29230000    58460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44858e+03    1.82254e+04    1.26136e+04    1.18637e+03   -3.05872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44201e+03    1.04806e+05    2.79678e+05   -1.71940e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20673e+04   -1.73145e+06    3.48266e+05   -1.38318e+06   -1.18975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.12108e+02    8.03870e+00    4.03066e-06

           Step           Time
       29235000    58470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31289e+03    1.80296e+04    1.26309e+04    1.09768e+03   -2.92567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60406e+03    1.04694e+05    2.80954e+05   -1.71776e+04   -2.15317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20012e+04   -1.73195e+06    3.48008e+05   -1.38394e+06   -1.18977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.11704e+02    8.44945e+01    4.05097e-06

           Step           Time
       29240000    58480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58813e+03    1.82624e+04    1.24844e+04    1.02350e+03   -2.98334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47929e+03    1.04263e+05    2.77093e+05   -1.71217e+04   -2.14415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21746e+04   -1.72689e+06    3.49903e+05   -1.37699e+06   -1.18972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14025e+02   -2.10330e+02   -7.77592e+01    3.82334e-06

           Step           Time
       29245000    58490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65852e+03    1.86588e+04    1.25474e+04    1.08372e+03   -2.90816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44726e+03    1.03775e+05    2.77641e+05   -1.71807e+04   -2.14516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.72726e+06    3.49561e+05   -1.37770e+06   -1.18970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.11780e+02   -3.71947e+01    4.20445e-06

           Step           Time
       29250000    58500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30285e+03    1.79207e+04    1.23935e+04    1.09931e+03   -2.81615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58648e+03    1.04269e+05    2.80231e+05   -1.72039e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20767e+04   -1.72902e+06    3.48164e+05   -1.38086e+06   -1.18971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.12351e+02    1.84253e+02    3.87868e-06

           Step           Time
       29255000    58510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75039e+03    1.82481e+04    1.25875e+04    1.09879e+03   -2.82555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46231e+03    1.04158e+05    2.81491e+05   -1.72106e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21737e+04   -1.73003e+06    3.48906e+05   -1.38113e+06   -1.18963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.12518e+02    1.36088e+02    3.97031e-06

           Step           Time
       29260000    58520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55020e+03    1.81316e+04    1.24934e+04    1.05207e+03   -2.85766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53307e+03    1.04207e+05    2.77940e+05   -1.71423e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22554e+04   -1.72964e+06    3.49901e+05   -1.37974e+06   -1.18962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14022e+02   -2.10835e+02   -3.10252e+01    4.07372e-06

           Step           Time
       29265000    58530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73153e+03    1.78670e+04    1.25052e+04    1.10072e+03   -2.88279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60335e+03    1.03855e+05    2.76646e+05   -1.71558e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19908e+04   -1.73033e+06    3.48286e+05   -1.38204e+06   -1.18957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.11167e+02   -1.40793e+02    3.93723e-06

           Step           Time
       29270000    58540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50904e+03    1.82445e+04    1.24221e+04    1.06385e+03   -2.81098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60406e+03    1.03614e+05    2.77903e+05   -1.71780e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20816e+04   -1.72998e+06    3.49264e+05   -1.38072e+06   -1.18958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11714e+02    4.70017e+01    4.07027e-06

           Step           Time
       29275000    58550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56918e+03    1.84863e+04    1.25275e+04    1.00193e+03   -2.96678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48417e+03    1.04176e+05    2.79027e+05   -1.71790e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.73138e+06    3.49833e+05   -1.38154e+06   -1.18951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.11738e+02   -2.18001e+01    3.98612e-06

           Step           Time
       29280000    58560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47179e+03    1.82842e+04    1.24361e+04    1.21184e+03   -2.98583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45340e+03    1.04689e+05    2.77432e+05   -1.71413e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22022e+04   -1.72833e+06    3.49515e+05   -1.37881e+06   -1.18947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.10811e+02   -2.01994e+01    3.94085e-06

           Step           Time
       29285000    58570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76534e+03    1.84519e+04    1.26458e+04    1.12554e+03   -2.99931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39978e+03    1.04487e+05    2.77112e+05   -1.71587e+04   -2.14492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21706e+04   -1.72692e+06    3.48684e+05   -1.37824e+06   -1.18944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11239e+02   -8.21273e+01    4.07557e-06

           Step           Time
       29290000    58580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53048e+03    1.83782e+04    1.22718e+04    1.10325e+03   -3.12126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51190e+03    1.04333e+05    2.75565e+05   -1.71021e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21697e+04   -1.72982e+06    3.48391e+05   -1.38142e+06   -1.18942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.09849e+02   -1.91089e+02    3.79940e-06

           Step           Time
       29295000    58590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49530e+03    1.83214e+04    1.25665e+04    1.23451e+03   -2.97338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61540e+03    1.04555e+05    2.78834e+05   -1.72089e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20201e+04   -1.72944e+06    3.49903e+05   -1.37953e+06   -1.18937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14024e+02   -2.12474e+02    5.77005e+01    4.05046e-06

           Step           Time
       29300000    58600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32058e+03    1.78459e+04    1.22514e+04    1.05891e+03   -2.84475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56447e+03    1.04413e+05    2.76202e+05   -1.71699e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21261e+04   -1.73102e+06    3.45914e+05   -1.38511e+06   -1.18934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10444e+02   -2.11513e+02   -1.28392e+02    3.86848e-06

           Step           Time
       29305000    58610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49304e+03    1.83613e+04    1.23218e+04    1.02625e+03   -2.84364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49534e+03    1.04202e+05    2.79287e+05   -1.71681e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21262e+04   -1.72964e+06    3.48326e+05   -1.38131e+06   -1.18930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11471e+02    2.96291e+01    3.89373e-06

           Step           Time
       29310000    58620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.12699e+03    1.83478e+04    1.23517e+04    1.08966e+03   -2.93163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50652e+03    1.04146e+05    2.79357e+05   -1.71566e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21809e+04   -1.72925e+06    3.47769e+05   -1.38148e+06   -1.18926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.11187e+02    7.05980e+01    3.90883e-06

           Step           Time
       29315000    58630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54343e+03    1.83635e+04    1.24320e+04    1.16235e+03   -2.88801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50403e+03    1.04765e+05    2.77399e+05   -1.71162e+04   -2.14192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22515e+04   -1.72351e+06    3.49824e+05   -1.37368e+06   -1.18920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.10195e+02   -1.42009e+01    4.05220e-06

           Step           Time
       29320000    58640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58699e+03    1.84711e+04    1.23961e+04    1.05020e+03   -2.85310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43585e+03    1.04653e+05    2.80160e+05   -1.71312e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23041e+04   -1.72844e+06    3.49221e+05   -1.37921e+06   -1.18915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.10562e+02    2.67932e+01    3.92015e-06

           Step           Time
       29325000    58650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53134e+03    1.81944e+04    1.25767e+04    1.06713e+03   -2.87901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46195e+03    1.04676e+05    2.78172e+05   -1.71434e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20524e+04   -1.73085e+06    3.47653e+05   -1.38319e+06   -1.18915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12005e+02   -2.10863e+02   -6.57499e+01    3.84368e-06

           Step           Time
       29330000    58660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76374e+03    1.80046e+04    1.22523e+04    1.02544e+03   -2.95769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56017e+03    1.05057e+05    2.80099e+05   -1.71659e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18908e+04   -1.72927e+06    3.48656e+05   -1.38061e+06   -1.18914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.11416e+02    2.78201e+01    3.87099e-06

           Step           Time
       29335000    58670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56145e+03    1.81832e+04    1.25205e+04    1.09965e+03   -2.91075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58525e+03    1.04418e+05    2.80090e+05   -1.70973e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21912e+04   -1.72801e+06    3.49941e+05   -1.37807e+06   -1.18909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14058e+02   -2.09730e+02   -4.86048e+00    3.88688e-06

           Step           Time
       29340000    58680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27763e+03    1.86751e+04    1.22008e+04    1.06419e+03   -2.89773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38428e+03    1.04459e+05    2.78584e+05   -1.71637e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21474e+04   -1.72865e+06    3.49382e+05   -1.37927e+06   -1.18908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.11361e+02    5.16932e+01    3.87684e-06

           Step           Time
       29345000    58690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49862e+03    1.81979e+04    1.26134e+04    1.08405e+03   -3.00160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50509e+03    1.04708e+05    2.79284e+05   -1.71567e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21482e+04   -1.73068e+06    3.49146e+05   -1.38153e+06   -1.18905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11190e+02    3.49573e+01    4.01187e-06

           Step           Time
       29350000    58700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59557e+03    1.82493e+04    1.25258e+04    1.13344e+03   -3.01985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54364e+03    1.04594e+05    2.79476e+05   -1.71704e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22681e+04   -1.72873e+06    3.48600e+05   -1.38013e+06   -1.18898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11526e+02    3.87540e+01    3.96194e-06

           Step           Time
       29355000    58710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32464e+03    1.84110e+04    1.23218e+04    1.02573e+03   -3.04311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52643e+03    1.04531e+05    2.79938e+05   -1.71425e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21833e+04   -1.73126e+06    3.47457e+05   -1.38380e+06   -1.18897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.10839e+02   -5.00585e+01    3.79341e-06

           Step           Time
       29360000    58720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37208e+03    1.81418e+04    1.25226e+04    1.04904e+03   -2.82538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64556e+03    1.03980e+05    2.79666e+05   -1.71818e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19703e+04   -1.73142e+06    3.49242e+05   -1.38218e+06   -1.18894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.11806e+02    4.24042e+01    3.90620e-06

           Step           Time
       29365000    58730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36280e+03    1.85961e+04    1.25140e+04    1.07532e+03   -2.87228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41947e+03    1.04018e+05    2.80602e+05   -1.71677e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20464e+04   -1.72982e+06    3.48283e+05   -1.38154e+06   -1.18892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11460e+02    6.28681e+01    3.97151e-06

           Step           Time
       29370000    58740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73068e+03    1.78675e+04    1.25461e+04    1.09713e+03   -2.81995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49210e+03    1.04639e+05    2.78912e+05   -1.71844e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19816e+04   -1.73051e+06    3.49336e+05   -1.38117e+06   -1.18890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.11871e+02   -3.18649e+01    3.97852e-06

           Step           Time
       29375000    58750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60334e+03    1.81833e+04    1.25622e+04    1.14618e+03   -2.94295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47848e+03    1.04396e+05    2.77055e+05   -1.71652e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.73026e+06    3.49110e+05   -1.38115e+06   -1.18885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.11399e+02   -1.16622e+02    3.82169e-06

           Step           Time
       29380000    58760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60521e+03    1.81139e+04    1.24607e+04    1.08531e+03   -2.92524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52759e+03    1.04645e+05    2.79990e+05   -1.71436e+04   -2.15275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21749e+04   -1.73222e+06    3.48669e+05   -1.38355e+06   -1.18881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.10867e+02   -7.85743e+00    3.89804e-06

           Step           Time
       29385000    58770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51738e+03    1.80005e+04    1.23686e+04    1.03745e+03   -2.93821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46223e+03    1.04486e+05    2.79635e+05   -1.71227e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19612e+04   -1.73201e+06    3.48356e+05   -1.38366e+06   -1.18886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10353e+02   -3.06046e+01    3.87146e-06

           Step           Time
       29390000    58780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63030e+03    1.80966e+04    1.25128e+04    1.13004e+03   -2.98289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49066e+03    1.04517e+05    2.78871e+05   -1.71367e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22540e+04   -1.72846e+06    3.47119e+05   -1.38135e+06   -1.18877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11526e+02   -2.10698e+02    5.71875e+00    3.96682e-06

           Step           Time
       29395000    58790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64806e+03    1.82037e+04    1.24894e+04    1.08595e+03   -2.99665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44146e+03    1.04019e+05    2.79573e+05   -1.71626e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19860e+04   -1.72858e+06    3.49049e+05   -1.37953e+06   -1.18879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11333e+02   -6.82879e+00    4.01129e-06

           Step           Time
       29400000    58800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72690e+03    1.84500e+04    1.24863e+04    1.08295e+03   -2.94635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38415e+03    1.03566e+05    2.78827e+05   -1.71166e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20778e+04   -1.72876e+06    3.48087e+05   -1.38067e+06   -1.18873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.10205e+02   -8.59281e+01    3.97744e-06

           Step           Time
       29405000    58810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55351e+03    1.85955e+04    1.24644e+04    1.08527e+03   -2.76793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45806e+03    1.04183e+05    2.76288e+05   -1.71631e+04   -2.14359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21968e+04   -1.72669e+06    3.49598e+05   -1.37710e+06   -1.18871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.11346e+02   -8.40016e+01    3.83921e-06

           Step           Time
       29410000    58820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47697e+03    1.83384e+04    1.24918e+04    1.14378e+03   -2.90267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42567e+03    1.04057e+05    2.78593e+05   -1.71734e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20520e+04   -1.72959e+06    3.47945e+05   -1.38165e+06   -1.18867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.11601e+02   -5.72289e+01    3.93970e-06

           Step           Time
       29415000    58830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66276e+03    1.81709e+04    1.24717e+04    1.14664e+03   -2.84890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51056e+03    1.04092e+05    2.80160e+05   -1.71674e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21880e+04   -1.72914e+06    3.49158e+05   -1.37999e+06   -1.18865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11453e+02    5.11917e+01    3.93324e-06

           Step           Time
       29420000    58840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61830e+03    1.83528e+04    1.22447e+04    9.57357e+02   -2.92826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46278e+03    1.04204e+05    2.78538e+05   -1.71432e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20030e+04   -1.72769e+06    3.48567e+05   -1.37912e+06   -1.18858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10859e+02   -4.59839e+01    3.85858e-06

           Step           Time
       29425000    58850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86592e+03    1.85286e+04    1.22432e+04    1.09193e+03   -2.86642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44479e+03    1.03680e+05    2.78256e+05   -1.71808e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17709e+04   -1.73066e+06    3.48926e+05   -1.38174e+06   -1.18855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.11782e+02   -8.78062e+01    4.17665e-06

           Step           Time
       29430000    58860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69562e+03    1.82609e+04    1.24415e+04    9.89567e+02   -2.95699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46608e+03    1.04194e+05    2.78982e+05   -1.71790e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20027e+04   -1.73159e+06    3.48397e+05   -1.38320e+06   -1.18849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11737e+02    3.85154e+01    4.07746e-06

           Step           Time
       29435000    58870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31992e+03    1.83530e+04    1.25849e+04    1.06222e+03   -2.91416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70198e+03    1.03847e+05    2.79355e+05   -1.71966e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21612e+04   -1.73143e+06    3.49504e+05   -1.38192e+06   -1.18847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.12171e+02    1.35129e+02    3.86617e-06

           Step           Time
       29440000    58880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34708e+03    1.82445e+04    1.25177e+04    1.07901e+03   -2.93147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57386e+03    1.03889e+05    2.77950e+05   -1.71372e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19705e+04   -1.72993e+06    3.49205e+05   -1.38073e+06   -1.18848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.10709e+02   -5.41193e+01    3.83551e-06

           Step           Time
       29445000    58890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84724e+03    1.82420e+04    1.26434e+04    1.09306e+03   -2.97620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41977e+03    1.04099e+05    2.78560e+05   -1.71596e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20997e+04   -1.72809e+06    3.46860e+05   -1.38123e+06   -1.18838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11293e+02   -2.11260e+02   -4.36402e+01    3.83290e-06

           Step           Time
       29450000    58900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41669e+03    1.82180e+04    1.26519e+04    1.10846e+03   -2.81162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54836e+03    1.03918e+05    2.77986e+05   -1.71701e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22217e+04   -1.73005e+06    3.49155e+05   -1.38089e+06   -1.18841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.11519e+02   -7.88307e+00    3.86744e-06

           Step           Time
       29455000    58910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70322e+03    1.83884e+04    1.23793e+04    1.19385e+03   -3.00846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53665e+03    1.04114e+05    2.82013e+05   -1.71544e+04   -2.15275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20238e+04   -1.73057e+06    3.47541e+05   -1.38303e+06   -1.18836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.11133e+02    1.03557e+02    3.84551e-06

           Step           Time
       29460000    58920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37581e+03    1.80215e+04    1.23796e+04    1.04858e+03   -2.90668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57721e+03    1.04374e+05    2.81624e+05   -1.71857e+04   -2.15213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21276e+04   -1.73069e+06    3.48047e+05   -1.38265e+06   -1.18835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11903e+02    8.98739e+01    3.99048e-06

           Step           Time
       29465000    58930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41317e+03    1.77789e+04    1.22857e+04    1.14718e+03   -2.86698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.76447e+03    1.04555e+05    2.78717e+05   -1.71320e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21061e+04   -1.73157e+06    3.48941e+05   -1.38263e+06   -1.18834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.10582e+02    7.08923e+00    3.79762e-06

           Step           Time
       29470000    58940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67722e+03    1.84802e+04    1.25644e+04    1.07215e+03   -2.87099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45000e+03    1.03957e+05    2.80076e+05   -1.71841e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21191e+04   -1.72678e+06    3.48373e+05   -1.37840e+06   -1.18826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.11864e+02    2.93681e+01    3.89259e-06

           Step           Time
       29475000    58950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59319e+03    1.83186e+04    1.24623e+04    1.04203e+03   -2.99651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49384e+03    1.04076e+05    2.77185e+05   -1.71631e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21339e+04   -1.72982e+06    3.49252e+05   -1.38057e+06   -1.18829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11347e+02   -1.16470e+02    3.82880e-06

           Step           Time
       29480000    58960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45374e+03    1.85401e+04    1.24332e+04    1.02184e+03   -2.99791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57350e+03    1.04260e+05    2.81065e+05   -1.71822e+04   -2.15235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.73108e+06    3.49268e+05   -1.38181e+06   -1.18824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11817e+02    1.05423e+02    3.96361e-06

           Step           Time
       29485000    58970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46947e+03    1.82631e+04    1.24768e+04    1.16406e+03   -2.95636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56776e+03    1.04446e+05    2.77395e+05   -1.71320e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20531e+04   -1.72824e+06    3.48348e+05   -1.37989e+06   -1.18823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10581e+02   -7.08814e+01    3.72414e-06

           Step           Time
       29490000    58980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68387e+03    1.83114e+04    1.23016e+04    1.11010e+03   -2.89122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42948e+03    1.04247e+05    2.77470e+05   -1.71435e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20872e+04   -1.72925e+06    3.48311e+05   -1.38094e+06   -1.18821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.10866e+02   -1.05408e+02    3.89722e-06

           Step           Time
       29495000    58990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33287e+03    1.79955e+04    1.23759e+04    1.12344e+03   -2.83367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52884e+03    1.04858e+05    2.78646e+05   -1.71644e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20616e+04   -1.72974e+06    3.48251e+05   -1.38149e+06   -1.18817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11378e+02   -4.67481e+01    3.88141e-06

           Step           Time
       29500000    59000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32863e+03    1.83917e+04    1.22872e+04    1.10470e+03   -2.84243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67971e+03    1.04842e+05    2.78236e+05   -1.71760e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19958e+04   -1.72919e+06    3.49755e+05   -1.37944e+06   -1.18813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.11664e+02    5.80003e+01    3.98388e-06

           Step           Time
       29505000    59010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73383e+03    1.80456e+04    1.23241e+04    1.12919e+03   -2.83418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47933e+03    1.04361e+05    2.78927e+05   -1.71635e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21145e+04   -1.73242e+06    3.49235e+05   -1.38318e+06   -1.18813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11357e+02   -5.94536e+01    3.81334e-06

           Step           Time
       29510000    59020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38450e+03    1.83605e+04    1.22298e+04    1.07627e+03   -2.82616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51451e+03    1.04608e+05    2.80705e+05   -1.71509e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20267e+04   -1.73077e+06    3.48569e+05   -1.38220e+06   -1.18809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11046e+02    6.18710e+00    3.83387e-06

           Step           Time
       29515000    59030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55970e+03    1.83557e+04    1.23076e+04    1.06785e+03   -2.87206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34465e+03    1.04316e+05    2.79866e+05   -1.71702e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21502e+04   -1.73062e+06    3.47715e+05   -1.38290e+06   -1.18805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12061e+02   -2.11521e+02   -1.59428e+01    3.77267e-06

           Step           Time
       29520000    59040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72532e+03    1.81344e+04    1.24274e+04    1.02362e+03   -2.84943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47200e+03    1.04294e+05    2.78414e+05   -1.71634e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22584e+04   -1.73234e+06    3.48764e+05   -1.38358e+06   -1.18800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.11353e+02   -7.28814e+01    3.95837e-06

           Step           Time
       29525000    59050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78000e+03    1.84526e+04    1.22265e+04    1.11570e+03   -2.91057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51660e+03    1.04718e+05    2.76759e+05   -1.71154e+04   -2.14474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20778e+04   -1.72712e+06    3.48139e+05   -1.37899e+06   -1.18796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.10176e+02   -9.79000e+01    3.94878e-06

           Step           Time
       29530000    59060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37933e+03    1.85807e+04    1.23086e+04    1.10340e+03   -2.76778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54264e+03    1.03948e+05    2.81379e+05   -1.71475e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21033e+04   -1.73095e+06    3.49739e+05   -1.38122e+06   -1.18792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13877e+02   -2.10963e+02    9.62496e+01    3.84208e-06

           Step           Time
       29535000    59070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33917e+03    1.85179e+04    1.23136e+04    1.08805e+03   -2.77970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50337e+03    1.04125e+05    2.79559e+05   -1.70953e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21314e+04   -1.72945e+06    3.51395e+05   -1.37805e+06   -1.18794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15363e+02   -2.09682e+02    2.61789e+00    4.09105e-06

           Step           Time
       29540000    59080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53182e+03    1.82184e+04    1.23679e+04    1.13115e+03   -2.86209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58999e+03    1.04546e+05    2.77486e+05   -1.71234e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20697e+04   -1.73019e+06    3.51263e+05   -1.37893e+06   -1.18791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15245e+02   -2.10372e+02   -8.80875e+01    3.97943e-06

           Step           Time
       29545000    59090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67550e+03    1.82357e+04    1.22861e+04    1.04295e+03   -2.83784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52267e+03    1.04580e+05    2.78008e+05   -1.71965e+04   -2.15262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19731e+04   -1.73433e+06    3.48328e+05   -1.38600e+06   -1.18783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.12169e+02   -1.15683e+02    3.74601e-06

           Step           Time
       29550000    59100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50020e+03    1.81980e+04    1.22663e+04    1.07634e+03   -2.85189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59312e+03    1.03558e+05    2.77108e+05   -1.72029e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19277e+04   -1.73231e+06    3.47508e+05   -1.38480e+06   -1.18782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11875e+02   -2.12326e+02   -4.38451e+01    3.99821e-06

           Step           Time
       29555000    59110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45508e+03    1.87095e+04    1.23133e+04    1.15856e+03   -2.89830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57117e+03    1.03984e+05    2.76735e+05   -1.71868e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18879e+04   -1.73069e+06    3.47955e+05   -1.38273e+06   -1.18778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.11930e+02   -7.49504e+01    4.00159e-06

           Step           Time
       29560000    59120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58555e+03    1.77225e+04    1.25449e+04    1.06730e+03   -2.84745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44546e+03    1.03959e+05    2.79783e+05   -1.71367e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21608e+04   -1.73320e+06    3.49456e+05   -1.38374e+06   -1.18779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.10698e+02   -2.36878e+01    3.98111e-06

           Step           Time
       29565000    59130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66233e+03    1.80570e+04    1.23793e+04    1.10352e+03   -2.83982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54827e+03    1.03999e+05    2.78711e+05   -1.71509e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22239e+04   -1.72922e+06    3.47588e+05   -1.38163e+06   -1.18772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11947e+02   -2.11046e+02   -6.80532e+01    3.78995e-06

           Step           Time
       29570000    59140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77800e+03    1.82395e+04    1.22228e+04    1.08173e+03   -2.82127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43304e+03    1.04695e+05    2.80496e+05   -1.71742e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19612e+04   -1.72976e+06    3.49415e+05   -1.38035e+06   -1.18776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.11619e+02    7.57650e-02    4.05701e-06

           Step           Time
       29575000    59150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48967e+03    1.78857e+04    1.26036e+04    1.05715e+03   -2.88111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52221e+03    1.04355e+05    2.77296e+05   -1.71406e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21006e+04   -1.72914e+06    3.49822e+05   -1.37932e+06   -1.18772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.10794e+02   -1.26097e+02    3.95836e-06

           Step           Time
       29580000    59160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80453e+03    1.84020e+04    1.24479e+04    1.09686e+03   -2.98536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44604e+03    1.03939e+05    2.76734e+05   -1.71271e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19904e+04   -1.72924e+06    3.49945e+05   -1.37930e+06   -1.18768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14062e+02   -2.10461e+02   -1.38855e+02    3.93093e-06

           Step           Time
       29585000    59170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35668e+03    1.79288e+04    1.23725e+04    1.16884e+03   -2.88678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57032e+03    1.04181e+05    2.80160e+05   -1.72122e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21218e+04   -1.73214e+06    3.48249e+05   -1.38389e+06   -1.18765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.12557e+02    1.12963e+02    3.81125e-06

           Step           Time
       29590000    59180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58909e+03    1.79467e+04    1.24849e+04    1.09752e+03   -2.90463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56472e+03    1.04102e+05    2.77183e+05   -1.71247e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21138e+04   -1.72900e+06    3.50440e+05   -1.37856e+06   -1.18767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14507e+02   -2.10402e+02   -9.83951e+01    3.95450e-06

           Step           Time
       29595000    59190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42538e+03    1.84184e+04    1.24129e+04    1.08865e+03   -2.87750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53702e+03    1.04218e+05    2.81349e+05   -1.71353e+04   -2.15290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20139e+04   -1.73145e+06    3.49154e+05   -1.38229e+06   -1.18755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.10663e+02   -2.45558e+01    3.81819e-06

           Step           Time
       29600000    59200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26638e+03    1.82952e+04    1.23487e+04    1.15620e+03   -2.91792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50804e+03    1.03844e+05    2.80353e+05   -1.71440e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21745e+04   -1.73028e+06    3.48681e+05   -1.38160e+06   -1.18755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10877e+02    9.12396e+01    3.92399e-06

           Step           Time
       29605000    59210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62915e+03    1.84294e+04    1.25161e+04    1.03120e+03   -2.78587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48554e+03    1.03490e+05    2.80098e+05   -1.71828e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19085e+04   -1.72956e+06    3.50144e+05   -1.37942e+06   -1.18753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14240e+02   -2.11831e+02    2.42315e+01    3.95254e-06

           Step           Time
       29610000    59220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35053e+03    1.81960e+04    1.23430e+04    1.13823e+03   -2.90403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64153e+03    1.04500e+05    2.79478e+05   -1.71830e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23010e+04   -1.73011e+06    3.48880e+05   -1.38123e+06   -1.18747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.11838e+02    6.29386e+01    3.93574e-06

           Step           Time
       29615000    59230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56246e+03    1.80374e+04    1.24420e+04    1.07118e+03   -2.81749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62957e+03    1.04220e+05    2.80567e+05   -1.71547e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21972e+04   -1.73015e+06    3.47919e+05   -1.38223e+06   -1.18746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.11140e+02    1.50279e+02    3.86116e-06

           Step           Time
       29620000    59240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40688e+03    1.84088e+04    1.25373e+04    1.12409e+03   -2.90580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54630e+03    1.04081e+05    2.80154e+05   -1.72137e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20995e+04   -1.72919e+06    3.49457e+05   -1.37974e+06   -1.18746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.12594e+02    1.24583e+02    3.73150e-06

           Step           Time
       29625000    59250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61658e+03    1.81069e+04    1.22984e+04    1.08330e+03   -2.94174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57781e+03    1.03850e+05    2.79044e+05   -1.71713e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22927e+04   -1.73066e+06    3.50340e+05   -1.38032e+06   -1.18743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14417e+02   -2.11549e+02    4.45395e+01    3.68854e-06

           Step           Time
       29630000    59260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70443e+03    1.83314e+04    1.24644e+04    1.09847e+03   -2.93156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51332e+03    1.03990e+05    2.81039e+05   -1.71431e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21949e+04   -1.72799e+06    3.51150e+05   -1.37684e+06   -1.18735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15143e+02   -2.10855e+02    6.55861e+01    4.12843e-06

           Step           Time
       29635000    59270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50298e+03    1.83814e+04    1.24779e+04    1.09128e+03   -3.06372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56044e+03    1.04012e+05    2.78099e+05   -1.72168e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20523e+04   -1.73138e+06    3.49892e+05   -1.38148e+06   -1.18734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14014e+02   -2.12668e+02   -3.97828e+01    3.96852e-06

           Step           Time
       29640000    59280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64433e+03    1.82325e+04    1.24806e+04    1.12032e+03   -2.99121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46255e+03    1.03865e+05    2.77430e+05   -1.71393e+04   -2.14618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21711e+04   -1.72891e+06    3.51069e+05   -1.37784e+06   -1.18732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15071e+02   -2.10762e+02   -8.08537e+01    3.99537e-06

           Step           Time
       29645000    59290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68160e+03    1.82221e+04    1.23052e+04    1.13532e+03   -2.85531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56655e+03    1.04052e+05    2.79570e+05   -1.71565e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23731e+04   -1.72769e+06    3.47800e+05   -1.37989e+06   -1.18725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.11183e+02    1.39727e+01    3.90333e-06

           Step           Time
       29650000    59300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34920e+03    1.80729e+04    1.25749e+04    1.08012e+03   -2.86444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49886e+03    1.04500e+05    2.80504e+05   -1.71454e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21057e+04   -1.72890e+06    3.51491e+05   -1.37741e+06   -1.18729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15449e+02   -2.10910e+02    8.72648e+01    4.01511e-06

           Step           Time
       29655000    59310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45988e+03    1.83775e+04    1.22830e+04    1.02645e+03   -2.75905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44795e+03    1.03775e+05    2.76440e+05   -1.71299e+04   -2.14359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23372e+04   -1.72733e+06    3.46805e+05   -1.38052e+06   -1.18720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11244e+02   -2.10530e+02   -1.00412e+02    3.85626e-06

           Step           Time
       29660000    59320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54460e+03    1.85098e+04    1.22851e+04    1.07243e+03   -2.87480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47596e+03    1.03918e+05    2.79485e+05   -1.71553e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.72925e+06    3.48419e+05   -1.38083e+06   -1.18718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11154e+02   -1.85446e+01    3.94211e-06

           Step           Time
       29665000    59330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71751e+03    1.82927e+04    1.23371e+04    1.07733e+03   -2.94714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50819e+03    1.03782e+05    2.80293e+05   -1.71734e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18648e+04   -1.72935e+06    3.48200e+05   -1.38115e+06   -1.18715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11600e+02   -1.98529e+01    3.84170e-06

           Step           Time
       29670000    59340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43724e+03    1.87125e+04    1.22920e+04    1.10755e+03   -2.75263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45433e+03    1.03714e+05    2.78973e+05   -1.71477e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22975e+04   -1.72861e+06    3.49193e+05   -1.37942e+06   -1.18711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.10967e+02   -1.79035e+01    3.90983e-06

           Step           Time
       29675000    59350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40183e+03    1.81879e+04    1.25321e+04    1.14142e+03   -2.88599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51249e+03    1.04405e+05    2.79927e+05   -1.71898e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18620e+04   -1.73341e+06    3.48642e+05   -1.38477e+06   -1.18711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.12005e+02   -2.30447e+01    3.98006e-06

           Step           Time
       29680000    59360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52298e+03    1.79044e+04    1.22712e+04    1.03009e+03   -2.90478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62956e+03    1.04327e+05    2.79467e+05   -1.71230e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20908e+04   -1.73001e+06    3.49280e+05   -1.38073e+06   -1.18709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10362e+02   -9.98815e-01    3.82970e-06

           Step           Time
       29685000    59370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53733e+03    1.85480e+04    1.23688e+04    1.08228e+03   -2.79460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43248e+03    1.03519e+05    2.79789e+05   -1.71277e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22164e+04   -1.72641e+06    3.50409e+05   -1.37600e+06   -1.18704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14478e+02   -2.10477e+02   -1.42795e+01    4.11560e-06

           Step           Time
       29690000    59380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47609e+03    1.85122e+04    1.23260e+04    1.12109e+03   -2.83761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52917e+03    1.03757e+05    2.78284e+05   -1.71786e+04   -2.14775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19733e+04   -1.72979e+06    3.48379e+05   -1.38141e+06   -1.18699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.11727e+02   -3.27535e+01    3.90762e-06

           Step           Time
       29695000    59390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57856e+03    1.82918e+04    1.23059e+04    9.94017e+02   -2.82558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51761e+03    1.03723e+05    2.80459e+05   -1.72026e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21347e+04   -1.72950e+06    3.49057e+05   -1.38044e+06   -1.18699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.12320e+02    1.22778e+02    3.91086e-06

           Step           Time
       29700000    59400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66996e+03    1.83184e+04    1.25175e+04    1.14890e+03   -2.89132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43936e+03    1.03861e+05    2.78843e+05   -1.71483e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72906e+06    3.48801e+05   -1.38026e+06   -1.18695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10982e+02   -7.89359e+01    3.85434e-06

           Step           Time
       29705000    59410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54171e+03    1.82023e+04    1.24092e+04    1.23578e+03   -2.85860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55793e+03    1.03767e+05    2.78065e+05   -1.71637e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22922e+04   -1.72890e+06    3.48192e+05   -1.38070e+06   -1.18694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11361e+02   -4.56124e+01    3.97394e-06

           Step           Time
       29710000    59420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41660e+03    1.82960e+04    1.24911e+04    1.17915e+03   -2.84180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50043e+03    1.04006e+05    2.78850e+05   -1.71756e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19916e+04   -1.73191e+06    3.48359e+05   -1.38355e+06   -1.18691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.11655e+02   -3.02746e+01    4.01525e-06

Writing checkpoint, step 29713200 at Thu Dec 14 02:29:24 2023


           Step           Time
       29715000    59430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44363e+03    1.81334e+04    1.24481e+04    1.17415e+03   -2.86782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60925e+03    1.03930e+05    2.78833e+05   -1.72131e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20423e+04   -1.73017e+06    3.48223e+05   -1.38195e+06   -1.18689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.12579e+02    3.12499e+01    3.85314e-06

           Step           Time
       29720000    59440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41605e+03    1.79245e+04    1.24516e+04    1.21747e+03   -2.82990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58634e+03    1.04009e+05    2.80065e+05   -1.71992e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20859e+04   -1.72962e+06    3.47494e+05   -1.38212e+06   -1.18686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11862e+02   -2.12236e+02    1.08024e+02    4.10954e-06

           Step           Time
       29725000    59450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46503e+03    1.80669e+04    1.22731e+04    1.16972e+03   -2.85783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55048e+03    1.03621e+05    2.78813e+05   -1.71772e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.73190e+06    3.48286e+05   -1.38362e+06   -1.18683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.11695e+02   -3.90689e+01    3.88216e-06

           Step           Time
       29730000    59460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57793e+03    1.82382e+04    1.25316e+04    1.07995e+03   -2.83977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56703e+03    1.03828e+05    2.77596e+05   -1.71565e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21431e+04   -1.72851e+06    3.49738e+05   -1.37877e+06   -1.18683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.11184e+02   -1.97830e+01    3.83072e-06

           Step           Time
       29735000    59470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49514e+03    1.82461e+04    1.23893e+04    1.09671e+03   -2.81972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59617e+03    1.03839e+05    2.79181e+05   -1.71809e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21614e+04   -1.72891e+06    3.48153e+05   -1.38076e+06   -1.18675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.11784e+02    2.09504e+01    3.93964e-06

           Step           Time
       29740000    59480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58286e+03    1.83825e+04    1.22233e+04    1.11571e+03   -2.83322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43572e+03    1.03992e+05    2.78836e+05   -1.71568e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22028e+04   -1.72927e+06    3.47339e+05   -1.38193e+06   -1.18673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11723e+02   -2.11191e+02   -9.79174e+01    3.85616e-06

           Step           Time
       29745000    59490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61511e+03    1.83192e+04    1.23013e+04    1.04590e+03   -2.97594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53861e+03    1.04124e+05    2.80010e+05   -1.71621e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20145e+04   -1.73011e+06    3.48580e+05   -1.38153e+06   -1.18672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11323e+02    4.29170e+01    3.78485e-06

           Step           Time
       29750000    59500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55306e+03    1.82704e+04    1.24560e+04    1.08163e+03   -2.81066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60118e+03    1.04046e+05    2.78731e+05   -1.71595e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21742e+04   -1.72559e+06    3.48060e+05   -1.37753e+06   -1.18668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11258e+02    6.72747e+01    3.84512e-06

           Step           Time
       29755000    59510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55929e+03    1.81312e+04    1.23211e+04    1.11589e+03   -2.84946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61410e+03    1.04128e+05    2.79505e+05   -1.71419e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20131e+04   -1.73087e+06    3.48794e+05   -1.38208e+06   -1.18665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.10825e+02    2.57896e+00    3.83420e-06

           Step           Time
       29760000    59520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56033e+03    1.81008e+04    1.22307e+04    1.06820e+03   -2.85858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63204e+03    1.04052e+05    2.78928e+05   -1.71973e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18934e+04   -1.73220e+06    3.49175e+05   -1.38302e+06   -1.18664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.12189e+02    2.28471e+01    3.95861e-06

           Step           Time
       29765000    59530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64479e+03    1.82604e+04    1.21877e+04    1.13453e+03   -2.88557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50816e+03    1.04467e+05    2.77216e+05   -1.71759e+04   -2.14653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21360e+04   -1.72903e+06    3.49478e+05   -1.37956e+06   -1.18663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11663e+02   -2.18813e+01    3.96429e-06

           Step           Time
       29770000    59540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43377e+03    1.83124e+04    1.24405e+04    1.08962e+03   -2.79679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44768e+03    1.04465e+05    2.77104e+05   -1.71811e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22031e+04   -1.72928e+06    3.49453e+05   -1.37983e+06   -1.18654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11789e+02   -7.87506e+01    3.82037e-06

           Step           Time
       29775000    59550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46437e+03    1.81854e+04    1.22249e+04    1.16223e+03   -2.89339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63352e+03    1.04778e+05    2.75910e+05   -1.71614e+04   -2.14447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21379e+04   -1.72803e+06    3.47632e+05   -1.38040e+06   -1.18651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11986e+02   -2.11306e+02   -5.55171e+01    3.90201e-06

           Step           Time
       29780000    59560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55321e+03    1.86843e+04    1.23623e+04    1.13011e+03   -3.00732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40250e+03    1.04395e+05    2.78797e+05   -1.71989e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20530e+04   -1.73124e+06    3.48926e+05   -1.38231e+06   -1.18645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.12228e+02    1.20347e+01    3.67243e-06

           Step           Time
       29785000    59570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63062e+03    1.84087e+04    1.24773e+04    1.10741e+03   -2.96458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50732e+03    1.04136e+05    2.78631e+05   -1.71615e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21920e+04   -1.72812e+06    3.49957e+05   -1.37816e+06   -1.18644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14073e+02   -2.11307e+02    1.90554e+01    3.90699e-06

           Step           Time
       29790000    59580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37533e+03    1.84318e+04    1.25809e+04    1.21551e+03   -2.87806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44745e+03    1.04551e+05    2.78293e+05   -1.71677e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21898e+04   -1.72823e+06    3.50174e+05   -1.37805e+06   -1.18640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14268e+02   -2.11460e+02    1.50631e+01    3.70554e-06

           Step           Time
       29795000    59590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53005e+03    1.84948e+04    1.24036e+04    1.11730e+03   -2.90739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50760e+03    1.03932e+05    2.78917e+05   -1.71727e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22548e+04   -1.72832e+06    3.50741e+05   -1.37758e+06   -1.18642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14776e+02   -2.11584e+02    9.69518e+00    3.91016e-06

           Step           Time
       29800000    59600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48832e+03    1.84690e+04    1.24068e+04    9.86992e+02   -2.87173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42268e+03    1.04178e+05    2.78937e+05   -1.71498e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20780e+04   -1.73053e+06    3.50065e+05   -1.38047e+06   -1.18638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14170e+02   -2.11020e+02   -3.53201e+01    3.89056e-06

           Step           Time
       29805000    59610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50269e+03    1.85695e+04    1.25096e+04    1.16308e+03   -2.84813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52385e+03    1.03402e+05    2.79544e+05   -1.71595e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20455e+04   -1.73019e+06    3.51023e+05   -1.37917e+06   -1.18633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15029e+02   -2.11257e+02    4.44826e+01    3.80685e-06

           Step           Time
       29810000    59620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55602e+03    1.83496e+04    1.23144e+04    1.07461e+03   -2.85676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61303e+03    1.04154e+05    2.78015e+05   -1.71353e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21859e+04   -1.72875e+06    3.49653e+05   -1.37910e+06   -1.18626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13800e+02   -2.10664e+02   -8.42968e+01    3.89471e-06

           Step           Time
       29815000    59630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67711e+03    1.81100e+04    1.23398e+04    1.07794e+03   -2.77193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58097e+03    1.04305e+05    2.80080e+05   -1.71690e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20956e+04   -1.72852e+06    3.50506e+05   -1.37802e+06   -1.18629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14566e+02   -2.11492e+02    6.39152e+01    3.90542e-06

           Step           Time
       29820000    59640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55517e+03    1.84974e+04    1.23322e+04    1.04915e+03   -2.74041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57493e+03    1.04527e+05    2.79575e+05   -1.71922e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20947e+04   -1.72946e+06    3.48195e+05   -1.38126e+06   -1.18619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.12062e+02    7.84493e+01    3.93323e-06

           Step           Time
       29825000    59650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48940e+03    1.81400e+04    1.24477e+04    1.06755e+03   -2.91526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43585e+03    1.03841e+05    2.78098e+05   -1.71373e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21817e+04   -1.73232e+06    3.49036e+05   -1.38328e+06   -1.18619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.10711e+02   -1.17232e+02    3.75984e-06

           Step           Time
       29830000    59660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62787e+03    1.82706e+04    1.22715e+04    1.05660e+03   -2.91037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62253e+03    1.04580e+05    2.79116e+05   -1.71533e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21256e+04   -1.72868e+06    3.49145e+05   -1.37954e+06   -1.18615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.11106e+02    3.88802e+01    3.78454e-06

           Step           Time
       29835000    59670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59515e+03    1.86309e+04    1.24852e+04    1.10432e+03   -3.00031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48709e+03    1.04126e+05    2.76785e+05   -1.72054e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21668e+04   -1.72879e+06    3.48934e+05   -1.37985e+06   -1.18611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.12388e+02   -7.21115e+01    3.85944e-06

           Step           Time
       29840000    59680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56737e+03    1.82865e+04    1.24066e+04    1.10129e+03   -2.95906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38478e+03    1.04179e+05    2.80420e+05   -1.71778e+04   -2.15126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21454e+04   -1.73090e+06    3.48518e+05   -1.38238e+06   -1.18610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11709e+02    2.19126e+01    3.87520e-06

           Step           Time
       29845000    59690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62219e+03    1.83412e+04    1.23168e+04    1.07573e+03   -2.82451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56461e+03    1.03883e+05    2.79780e+05   -1.71487e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20475e+04   -1.72990e+06    3.47854e+05   -1.38204e+06   -1.18608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.10993e+02    2.85189e+01    3.83100e-06

           Step           Time
       29850000    59700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63246e+03    1.83410e+04    1.23975e+04    1.07469e+03   -2.82941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43867e+03    1.03965e+05    2.79317e+05   -1.72135e+04   -2.15086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22465e+04   -1.73149e+06    3.50686e+05   -1.38081e+06   -1.18604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14727e+02   -2.12588e+02   -2.28643e+01    3.93950e-06

           Step           Time
       29855000    59710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51456e+03    1.81545e+04    1.25425e+04    1.02860e+03   -2.86253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51246e+03    1.03761e+05    2.81069e+05   -1.72020e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19470e+04   -1.73057e+06    3.48883e+05   -1.38169e+06   -1.18595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.12304e+02    1.17974e+02    3.79622e-06

           Step           Time
       29860000    59720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38466e+03    1.83885e+04    1.24766e+04    1.11161e+03   -2.96771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63178e+03    1.04682e+05    2.79601e+05   -1.71704e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.72835e+06    3.47953e+05   -1.38039e+06   -1.18592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11527e+02    4.97295e+01    3.95119e-06

           Step           Time
       29865000    59730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48197e+03    1.87591e+04    1.23815e+04    1.11598e+03   -2.90505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58148e+03    1.03226e+05    2.80151e+05   -1.71524e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20703e+04   -1.72807e+06    3.49678e+05   -1.37839e+06   -1.18590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13823e+02   -2.11084e+02    8.98241e+01    3.73238e-06

           Step           Time
       29870000    59740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64350e+03    1.80584e+04    1.22910e+04    1.14199e+03   -2.78491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56724e+03    1.03683e+05    2.78547e+05   -1.71547e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21947e+04   -1.73129e+06    3.49001e+05   -1.38228e+06   -1.18588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11140e+02   -1.03653e+02    3.87962e-06

           Step           Time
       29875000    59750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61434e+03    1.84969e+04    1.24045e+04    1.12505e+03   -2.84799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65538e+03    1.03625e+05    2.79464e+05   -1.71681e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19491e+04   -1.72789e+06    3.49935e+05   -1.37796e+06   -1.18582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14053e+02   -2.11471e+02    6.13649e+01    3.75522e-06

           Step           Time
       29880000    59760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50212e+03    1.82390e+04    1.20877e+04    1.06812e+03   -2.91876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50147e+03    1.03819e+05    2.75869e+05   -1.71378e+04   -2.14340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21292e+04   -1.72824e+06    3.50061e+05   -1.37817e+06   -1.18583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14166e+02   -2.10725e+02   -1.52653e+02    3.85707e-06

           Step           Time
       29885000    59770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58247e+03    1.81498e+04    1.23876e+04    1.09221e+03   -2.87296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51822e+03    1.03703e+05    2.77638e+05   -1.71313e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21705e+04   -1.72940e+06    3.49029e+05   -1.38037e+06   -1.18579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10564e+02   -1.01880e+02    4.02931e-06

           Step           Time
       29890000    59780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54849e+03    1.82209e+04    1.24993e+04    1.07688e+03   -2.85964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56784e+03    1.03976e+05    2.79768e+05   -1.71422e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20175e+04   -1.73013e+06    3.48185e+05   -1.38195e+06   -1.18571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.10833e+02    2.67422e+01    3.87628e-06

           Step           Time
       29895000    59790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49327e+03    1.80142e+04    1.24621e+04    1.17344e+03   -2.84105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46566e+03    1.03630e+05    2.81174e+05   -1.71884e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18746e+04   -1.73207e+06    3.48791e+05   -1.38328e+06   -1.18570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11970e+02    3.65807e+01    3.84413e-06

           Step           Time
       29900000    59800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61501e+03    1.82871e+04    1.24180e+04    1.08179e+03   -2.87343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54375e+03    1.03864e+05    2.78703e+05   -1.71327e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21365e+04   -1.72917e+06    3.49414e+05   -1.37976e+06   -1.18562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10600e+02   -3.62740e+01    3.95906e-06

           Step           Time
       29905000    59810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65956e+03    1.84018e+04    1.23650e+04    1.14145e+03   -2.91867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58248e+03    1.04079e+05    2.78047e+05   -1.71279e+04   -2.14515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20145e+04   -1.72690e+06    3.48169e+05   -1.37874e+06   -1.18556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.10483e+02   -4.18414e+01    3.93435e-06

           Step           Time
       29910000    59820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18919e+03    1.79710e+04    1.25823e+04    1.09719e+03   -2.92312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55016e+03    1.04011e+05    2.80386e+05   -1.71667e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20923e+04   -1.73232e+06    3.49052e+05   -1.38327e+06   -1.18558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.11436e+02    7.02661e+01    3.94159e-06

           Step           Time
       29915000    59830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51365e+03    1.81107e+04    1.22986e+04    1.05306e+03   -2.90387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57989e+03    1.03947e+05    2.79748e+05   -1.71922e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22339e+04   -1.73024e+06    3.47148e+05   -1.38309e+06   -1.18552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.12062e+02    4.42775e+01    3.72196e-06

           Step           Time
       29920000    59840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41668e+03    1.82392e+04    1.24412e+04    1.10438e+03   -2.78272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63795e+03    1.03673e+05    2.80938e+05   -1.71836e+04   -2.15221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19814e+04   -1.73175e+06    3.48343e+05   -1.38340e+06   -1.18549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.11851e+02    1.15535e+02    3.72537e-06

           Step           Time
       29925000    59850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70979e+03    1.82668e+04    1.24402e+04    1.10486e+03   -2.87876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41236e+03    1.03640e+05    2.81045e+05   -1.71884e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21785e+04   -1.72963e+06    3.49896e+05   -1.37973e+06   -1.18545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14018e+02   -2.11970e+02    4.91416e+01    3.77794e-06

           Step           Time
       29930000    59860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54778e+03    1.86127e+04    1.24986e+04    1.14754e+03   -2.92835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47934e+03    1.03880e+05    2.78495e+05   -1.71470e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21915e+04   -1.72914e+06    3.48671e+05   -1.38047e+06   -1.18543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10950e+02   -7.06309e+01    3.76645e-06

           Step           Time
       29935000    59870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45278e+03    1.82047e+04    1.23506e+04    1.10518e+03   -2.88798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50667e+03    1.03737e+05    2.79631e+05   -1.72150e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21377e+04   -1.73169e+06    3.48612e+05   -1.38308e+06   -1.18540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.12626e+02    6.31449e+01    3.79039e-06

           Step           Time
       29940000    59880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53371e+03    1.85094e+04    1.24730e+04    1.10895e+03   -2.94635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54328e+03    1.03973e+05    2.79664e+05   -1.72164e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19243e+04   -1.73011e+06    3.49643e+05   -1.38046e+06   -1.18535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.12659e+02    9.47504e+01    4.02297e-06

           Step           Time
       29945000    59890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69777e+03    1.83618e+04    1.22842e+04    1.08188e+03   -2.91552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50411e+03    1.03358e+05    2.81288e+05   -1.71511e+04   -2.15250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22105e+04   -1.73178e+06    3.48803e+05   -1.38298e+06   -1.18531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11052e+02   -4.98260e+00    3.82589e-06

           Step           Time
       29950000    59900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60559e+03    1.84212e+04    1.24554e+04    1.08221e+03   -2.88087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58117e+03    1.03798e+05    2.78179e+05   -1.71524e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20726e+04   -1.72775e+06    3.49176e+05   -1.37858e+06   -1.18527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.11084e+02   -1.28582e+01    3.66502e-06

           Step           Time
       29955000    59910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33030e+03    1.83247e+04    1.26271e+04    1.17029e+03   -2.89181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70117e+03    1.04448e+05    2.76952e+05   -1.71275e+04   -2.14443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20827e+04   -1.72682e+06    3.47865e+05   -1.37895e+06   -1.18524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.10473e+02   -4.41801e+01    3.67687e-06

           Step           Time
       29960000    59920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68369e+03    1.84798e+04    1.24201e+04    1.06866e+03   -2.84650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50306e+03    1.04034e+05    2.80477e+05   -1.71461e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22534e+04   -1.72896e+06    3.48835e+05   -1.38012e+06   -1.18523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10929e+02    4.95789e+01    3.90499e-06

           Step           Time
       29965000    59930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56877e+03    1.83471e+04    1.25118e+04    1.09117e+03   -2.96054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45088e+03    1.04138e+05    2.80733e+05   -1.72061e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20340e+04   -1.73092e+06    3.48736e+05   -1.38218e+06   -1.18523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.12406e+02    8.04251e+01    3.91174e-06

           Step           Time
       29970000    59940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57556e+03    1.83854e+04    1.25284e+04    1.15093e+03   -2.96158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56689e+03    1.03872e+05    2.78783e+05   -1.71384e+04   -2.14731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20694e+04   -1.72848e+06    3.50116e+05   -1.37837e+06   -1.18518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14216e+02   -2.10739e+02    7.55922e+01    3.89110e-06

           Step           Time
       29975000    59950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54512e+03    1.82569e+04    1.24770e+04    1.10575e+03   -2.95331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43162e+03    1.03979e+05    2.83029e+05   -1.71733e+04   -2.15272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19410e+04   -1.73008e+06    3.49148e+05   -1.38093e+06   -1.18516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.11598e+02    1.54162e+02    3.77833e-06

           Step           Time
       29980000    59960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48961e+03    1.82333e+04    1.23748e+04    1.04872e+03   -2.88737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50378e+03    1.04267e+05    2.78299e+05   -1.71627e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20069e+04   -1.73200e+06    3.48248e+05   -1.38375e+06   -1.18509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.11337e+02   -2.48172e+01    3.80781e-06

           Step           Time
       29985000    59970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55245e+03    1.81459e+04    1.26816e+04    1.13110e+03   -2.96668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50256e+03    1.04072e+05    2.79650e+05   -1.71697e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72931e+06    3.47474e+05   -1.38183e+06   -1.18505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11845e+02   -2.11509e+02   -2.90087e+01    3.88684e-06

           Step           Time
       29990000    59980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33344e+03    1.80468e+04    1.24761e+04    1.08405e+03   -2.87771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53442e+03    1.03834e+05    2.80150e+05   -1.72035e+04   -2.15344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21501e+04   -1.73391e+06    3.48628e+05   -1.38529e+06   -1.18504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.12342e+02    8.25043e-02    3.80767e-06

           Step           Time
       29995000    59990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39615e+03    1.83771e+04    1.25016e+04    1.07980e+03   -2.83510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51839e+03    1.03827e+05    2.80312e+05   -1.71908e+04   -2.15016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21988e+04   -1.72998e+06    3.49152e+05   -1.38083e+06   -1.18499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.12030e+02    7.12881e+01    3.76084e-06

           Step           Time
       30000000    60000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75611e+03    1.79855e+04    1.25586e+04    1.08851e+03   -2.98097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41663e+03    1.03908e+05    2.78166e+05   -1.71221e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22812e+04   -1.72971e+06    3.49415e+05   -1.38029e+06   -1.18500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10339e+02   -5.82838e+01    3.62864e-06

           Step           Time
       30005000    60010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32497e+03    1.83601e+04    1.24418e+04    1.05489e+03   -2.99672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56265e+03    1.04078e+05    2.80135e+05   -1.71448e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19194e+04   -1.73213e+06    3.47458e+05   -1.38468e+06   -1.18492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.10897e+02    5.28664e+01    3.85146e-06

           Step           Time
       30010000    60020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56828e+03    1.80582e+04    1.25127e+04    1.04219e+03   -2.85972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54444e+03    1.03402e+05    2.78318e+05   -1.71739e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22242e+04   -1.73057e+06    3.48996e+05   -1.38158e+06   -1.18490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11613e+02   -7.58883e+01    3.89032e-06

           Step           Time
       30015000    60030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75910e+03    1.81545e+04    1.24462e+04    1.04023e+03   -3.00599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47024e+03    1.03715e+05    2.78535e+05   -1.70997e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21194e+04   -1.73016e+06    3.48209e+05   -1.38195e+06   -1.18486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.09790e+02   -1.44901e+02    3.86549e-06

           Step           Time
       30020000    60040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49240e+03    1.86239e+04    1.22964e+04    1.10471e+03   -2.94279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44487e+03    1.03519e+05    2.78497e+05   -1.71580e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20366e+04   -1.73267e+06    3.48300e+05   -1.38437e+06   -1.18481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.11220e+02   -6.87612e+01    3.80465e-06

           Step           Time
       30025000    60050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68714e+03    1.86137e+04    1.23849e+04    1.03624e+03   -2.94180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52041e+03    1.03513e+05    2.78194e+05   -1.70981e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23418e+04   -1.72777e+06    3.49432e+05   -1.37834e+06   -1.18480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.09751e+02   -5.04393e+01    3.82745e-06

           Step           Time
       30030000    60060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60288e+03    1.79888e+04    1.23904e+04    1.02807e+03   -2.89252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65880e+03    1.04020e+05    2.76817e+05   -1.70946e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20436e+04   -1.72881e+06    3.48199e+05   -1.38061e+06   -1.18479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.09666e+02   -1.04344e+02    3.83513e-06

           Step           Time
       30035000    60070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40189e+03    1.83082e+04    1.22692e+04    1.13108e+03   -2.93866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65932e+03    1.04197e+05    2.82306e+05   -1.71749e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21817e+04   -1.72912e+06    3.47528e+05   -1.38159e+06   -1.18471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.11638e+02    2.50304e+02    3.72664e-06

           Step           Time
       30040000    60080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85895e+03    1.79827e+04    1.23013e+04    1.09652e+03   -2.80634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57997e+03    1.03429e+05    2.79468e+05   -1.71322e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21238e+04   -1.72853e+06    3.50099e+05   -1.37844e+06   -1.18470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14201e+02   -2.10587e+02   -2.17384e+01    3.97538e-06

           Step           Time
       30045000    60090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45034e+03    1.86076e+04    1.23512e+04    1.08503e+03   -2.98389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34613e+03    1.03784e+05    2.79274e+05   -1.71315e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21077e+04   -1.72959e+06    3.49038e+05   -1.38055e+06   -1.18467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10571e+02   -2.28709e+01    3.87421e-06

           Step           Time
       30050000    60100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69191e+03    1.82180e+04    1.24431e+04    1.03859e+03   -2.86554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53565e+03    1.04181e+05    2.78978e+05   -1.71893e+04   -2.15150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.73240e+06    3.48868e+05   -1.38353e+06   -1.18462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.11992e+02   -3.24509e+01    3.96234e-06

           Step           Time
       30055000    60110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44803e+03    1.82159e+04    1.22703e+04    1.07976e+03   -2.83961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53626e+03    1.04083e+05    2.76728e+05   -1.71650e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19826e+04   -1.73004e+06    3.47722e+05   -1.38231e+06   -1.18461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.11394e+02   -1.28044e+02    3.85926e-06

           Step           Time
       30060000    60120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77708e+03    1.85029e+04    1.22322e+04    1.06736e+03   -2.96630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30302e+03    1.04414e+05    2.75875e+05   -1.71523e+04   -2.14448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21536e+04   -1.72828e+06    3.49710e+05   -1.37857e+06   -1.18459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.11080e+02   -1.83932e+02    3.74550e-06

           Step           Time
       30065000    60130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45118e+03    1.84276e+04    1.24445e+04    1.08661e+03   -2.90832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63051e+03    1.04502e+05    2.77547e+05   -1.71868e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21781e+04   -1.72959e+06    3.49160e+05   -1.38043e+06   -1.18457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11929e+02    1.87243e+01    3.91698e-06

           Step           Time
       30070000    60140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35404e+03    1.87010e+04    1.24840e+04    1.02333e+03   -2.92127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47137e+03    1.03764e+05    2.80781e+05   -1.71359e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20700e+04   -1.72848e+06    3.48976e+05   -1.37950e+06   -1.18452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10679e+02    3.39900e+01    3.94451e-06

           Step           Time
       30075000    60150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41734e+03    1.84109e+04    1.25248e+04    1.13531e+03   -2.91022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58151e+03    1.04273e+05    2.78056e+05   -1.71537e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19385e+04   -1.72927e+06    3.50460e+05   -1.37881e+06   -1.18450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14525e+02   -2.11116e+02    4.80393e+01    3.76538e-06

           Step           Time
       30080000    60160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51033e+03    1.85145e+04    1.23867e+04    1.09210e+03   -2.84731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40608e+03    1.04378e+05    2.79366e+05   -1.71488e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20228e+04   -1.72829e+06    3.48465e+05   -1.37983e+06   -1.18444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.10995e+02   -2.24160e+01    4.05824e-06

           Step           Time
       30085000    60170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77013e+03    1.80036e+04    1.24572e+04    1.09698e+03   -2.93561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39470e+03    1.04664e+05    2.78440e+05   -1.71731e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20438e+04   -1.72969e+06    3.50866e+05   -1.37882e+06   -1.18443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14888e+02   -2.11593e+02   -8.09011e+01    3.98288e-06

           Step           Time
       30090000    60180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38642e+03    1.84015e+04    1.24571e+04    1.14660e+03   -2.80849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53806e+03    1.04420e+05    2.81320e+05   -1.71550e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20450e+04   -1.72969e+06    3.48868e+05   -1.38082e+06   -1.18435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11148e+02    9.55706e+01    3.75619e-06

           Step           Time
       30095000    60190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80908e+03    1.86258e+04    1.24733e+04    1.07744e+03   -2.92256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44758e+03    1.04182e+05    2.79104e+05   -1.71783e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20399e+04   -1.72862e+06    3.49504e+05   -1.37911e+06   -1.18434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.11720e+02   -3.81423e+01    3.75762e-06

           Step           Time
       30100000    60200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56319e+03    1.82905e+04    1.22936e+04    1.08668e+03   -2.88855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48322e+03    1.03748e+05    2.81192e+05   -1.72399e+04   -2.15162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20367e+04   -1.73106e+06    3.49619e+05   -1.38144e+06   -1.18436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.13240e+02    1.69920e+02    3.93023e-06

           Step           Time
       30105000    60210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65264e+03    1.80535e+04    1.24721e+04    1.19707e+03   -2.83898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41898e+03    1.04296e+05    2.76977e+05   -1.71763e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20893e+04   -1.72924e+06    3.49127e+05   -1.38011e+06   -1.18429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.11673e+02   -7.22490e+01    4.04069e-06

           Step           Time
       30110000    60220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51021e+03    1.84845e+04    1.25000e+04    1.12438e+03   -2.96406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56621e+03    1.03941e+05    2.78142e+05   -1.71443e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19638e+04   -1.73119e+06    3.49290e+05   -1.38190e+06   -1.18425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.10885e+02   -7.97671e+01    3.77106e-06

           Step           Time
       30115000    60230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61871e+03    1.84311e+04    1.24747e+04    1.15119e+03   -3.03723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54458e+03    1.04104e+05    2.79441e+05   -1.71734e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19844e+04   -1.73045e+06    3.51237e+05   -1.37921e+06   -1.18423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15221e+02   -2.11600e+02   -2.92185e+01    3.77730e-06

           Step           Time
       30120000    60240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69445e+03    1.80107e+04    1.22065e+04    1.11541e+03   -2.95268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57071e+03    1.03989e+05    2.78013e+05   -1.71709e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19769e+04   -1.73081e+06    3.47786e+05   -1.38303e+06   -1.18420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.11538e+02   -1.18881e+01    3.85356e-06

           Step           Time
       30125000    60250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44786e+03    1.81039e+04    1.27532e+04    1.18556e+03   -2.90066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51739e+03    1.04235e+05    2.80677e+05   -1.71649e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21954e+04   -1.73001e+06    3.48482e+05   -1.38153e+06   -1.18412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11392e+02    6.09287e+01    3.92251e-06

           Step           Time
       30130000    60260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55079e+03    1.81375e+04    1.24700e+04    1.08332e+03   -2.89733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52575e+03    1.04642e+05    2.79332e+05   -1.71359e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20893e+04   -1.72928e+06    3.48298e+05   -1.38098e+06   -1.18410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10679e+02    4.50601e+00    3.87228e-06

           Step           Time
       30135000    60270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64243e+03    1.80345e+04    1.24002e+04    1.08432e+03   -2.87059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55699e+03    1.04342e+05    2.78153e+05   -1.71271e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20892e+04   -1.73121e+06    3.48150e+05   -1.38306e+06   -1.18405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.10461e+02   -3.87555e+01    3.66481e-06

           Step           Time
       30140000    60280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48225e+03    1.84287e+04    1.24020e+04    1.08597e+03   -2.94039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55973e+03    1.04496e+05    2.79076e+05   -1.71533e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22894e+04   -1.73069e+06    3.49631e+05   -1.38106e+06   -1.18404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.11105e+02   -3.72517e+00    3.79399e-06

           Step           Time
       30145000    60290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56533e+03    1.79152e+04    1.23502e+04    1.06316e+03   -2.88504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56146e+03    1.04488e+05    2.79071e+05   -1.71295e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21587e+04   -1.73150e+06    3.46411e+05   -1.38509e+06   -1.18398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10890e+02   -2.10521e+02   -1.04540e+02    3.66160e-06

           Step           Time
       30150000    60300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64796e+03    1.82038e+04    1.24461e+04    1.02904e+03   -2.97179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66076e+03    1.04182e+05    2.79562e+05   -1.71328e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23548e+04   -1.72910e+06    3.49265e+05   -1.37983e+06   -1.18399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.10601e+02    8.61757e+00    3.79771e-06

           Step           Time
       30155000    60310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86444e+03    1.85073e+04    1.25362e+04    1.07306e+03   -3.00105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51215e+03    1.03994e+05    2.78358e+05   -1.71571e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19793e+04   -1.72951e+06    3.49621e+05   -1.37989e+06   -1.18397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.11200e+02    5.68426e+00    3.83324e-06

           Step           Time
       30160000    60320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72900e+03    1.85533e+04    1.22480e+04    1.05286e+03   -2.95758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54486e+03    1.03789e+05    2.81533e+05   -1.71491e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21159e+04   -1.72890e+06    3.49343e+05   -1.37956e+06   -1.18392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11002e+02    7.83266e+01    3.70626e-06

           Step           Time
       30165000    60330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38376e+03    1.79857e+04    1.23850e+04    1.09013e+03   -2.90539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51487e+03    1.04171e+05    2.79984e+05   -1.71910e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18773e+04   -1.73251e+06    3.48060e+05   -1.38445e+06   -1.18389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.12034e+02    8.63392e+00    3.81537e-06

           Step           Time
       30170000    60340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65453e+03    1.83367e+04    1.23002e+04    1.10589e+03   -2.93578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56462e+03    1.03956e+05    2.80588e+05   -1.71921e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20445e+04   -1.73050e+06    3.49912e+05   -1.38059e+06   -1.18385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.12060e+02    1.16029e+02    3.77986e-06

           Step           Time
       30175000    60350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35842e+03    1.83329e+04    1.24409e+04    1.10193e+03   -2.93426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57871e+03    1.04021e+05    2.79486e+05   -1.71240e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21127e+04   -1.73035e+06    3.49480e+05   -1.38087e+06   -1.18384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.10385e+02   -4.93499e+01    3.84546e-06

           Step           Time
       30180000    60360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64138e+03    1.81496e+04    1.24986e+04    1.06086e+03   -2.95795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57232e+03    1.03925e+05    2.80470e+05   -1.71587e+04   -2.15266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22428e+04   -1.73221e+06    3.48966e+05   -1.38325e+06   -1.18375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.11238e+02    3.17236e+01    3.82892e-06

           Step           Time
       30185000    60370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76969e+03    1.78651e+04    1.23143e+04    9.97031e+02   -2.94611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51348e+03    1.04169e+05    2.77714e+05   -1.71271e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20482e+04   -1.72846e+06    3.48571e+05   -1.37989e+06   -1.18374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.10463e+02   -1.10286e+02    3.76521e-06

           Step           Time
       30190000    60380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55161e+03    1.80958e+04    1.23295e+04    9.98371e+02   -2.91719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50283e+03    1.04065e+05    2.80077e+05   -1.71431e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20887e+04   -1.73065e+06    3.48180e+05   -1.38247e+06   -1.18370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.10856e+02   -4.67415e+01    3.85162e-06

           Step           Time
       30195000    60390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51081e+03    1.84994e+04    1.24299e+04    1.00978e+03   -2.89028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49780e+03    1.04181e+05    2.80950e+05   -1.71809e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21157e+04   -1.73010e+06    3.48693e+05   -1.38141e+06   -1.18367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11786e+02    7.43641e+01    3.79671e-06

           Step           Time
       30200000    60400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55839e+03    1.80523e+04    1.22320e+04    1.11615e+03   -2.99846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42808e+03    1.04372e+05    2.78643e+05   -1.71700e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19915e+04   -1.73125e+06    3.47230e+05   -1.38402e+06   -1.18363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11626e+02   -2.11517e+02   -9.63464e+01    3.70767e-06

           Step           Time
       30205000    60410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68162e+03    1.81992e+04    1.23442e+04    1.07058e+03   -2.87357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46935e+03    1.03731e+05    2.81201e+05   -1.71849e+04   -2.15346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20246e+04   -1.73279e+06    3.48290e+05   -1.38450e+06   -1.18358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11883e+02    2.49438e+01    3.71443e-06

           Step           Time
       30210000    60420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50379e+03    1.83006e+04    1.24541e+04    1.14031e+03   -2.98508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54381e+03    1.04241e+05    2.80477e+05   -1.71934e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21883e+04   -1.73008e+06    3.48853e+05   -1.38122e+06   -1.18356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.12093e+02    5.97708e+01    3.80099e-06

           Step           Time
       30215000    60430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44010e+03    1.81221e+04    1.24231e+04    1.05618e+03   -3.02174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49815e+03    1.04609e+05    2.80432e+05   -1.71960e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21742e+04   -1.73088e+06    3.47641e+05   -1.38324e+06   -1.18355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.12157e+02    4.49207e+01    3.70223e-06

           Step           Time
       30220000    60440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48830e+03    1.82662e+04    1.22761e+04    1.04998e+03   -2.96057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49065e+03    1.04529e+05    2.79055e+05   -1.71936e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20160e+04   -1.73240e+06    3.50371e+05   -1.38203e+06   -1.18358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14444e+02   -2.12097e+02    9.88925e+00    4.00150e-06

           Step           Time
       30225000    60450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40133e+03    1.80983e+04    1.23860e+04    1.08925e+03   -2.87878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43566e+03    1.04484e+05    2.78081e+05   -1.71601e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23205e+04   -1.73154e+06    3.48604e+05   -1.38294e+06   -1.18352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.11274e+02   -1.22283e+02    3.97989e-06

           Step           Time
       30230000    60460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81072e+03    1.79209e+04    1.22867e+04    1.12506e+03   -2.78687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41719e+03    1.04201e+05    2.78632e+05   -1.71821e+04   -2.14731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21248e+04   -1.72876e+06    3.48946e+05   -1.37981e+06   -1.18346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11815e+02   -5.74751e+01    3.91879e-06

           Step           Time
       30235000    60470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60636e+03    1.83431e+04    1.23997e+04    1.16106e+03   -2.87051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51151e+03    1.04689e+05    2.81320e+05   -1.71565e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23991e+04   -1.72938e+06    3.49799e+05   -1.37958e+06   -1.18345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.11185e+02    7.59210e+01    3.88882e-06

           Step           Time
       30240000    60480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53631e+03    1.81785e+04    1.24803e+04    1.07275e+03   -2.85502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58615e+03    1.04317e+05    2.79858e+05   -1.71780e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20750e+04   -1.73001e+06    3.50904e+05   -1.37911e+06   -1.18340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14923e+02   -2.11713e+02    6.09440e+01    3.72072e-06

           Step           Time
       30245000    60490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60227e+03    1.85139e+04    1.22055e+04    1.10241e+03   -2.95358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56668e+03    1.04473e+05    2.80797e+05   -1.71608e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19663e+04   -1.72961e+06    3.49206e+05   -1.38040e+06   -1.18338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11290e+02    7.26891e+01    3.75154e-06

           Step           Time
       30250000    60500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46994e+03    1.82254e+04    1.22078e+04    1.08267e+03   -2.91524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51140e+03    1.04276e+05    2.79074e+05   -1.71306e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19684e+04   -1.73052e+06    3.46762e+05   -1.38376e+06   -1.18336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11205e+02   -2.10548e+02   -4.23213e+01    3.57801e-06

           Step           Time
       30255000    60510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66128e+03    1.84179e+04    1.24360e+04    1.14524e+03   -2.96367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51252e+03    1.04113e+05    2.78284e+05   -1.71091e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.72654e+06    3.49085e+05   -1.37746e+06   -1.18332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.10022e+02   -1.83577e+01    3.91883e-06

           Step           Time
       30260000    60520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55844e+03    1.85174e+04    1.24943e+04    1.13094e+03   -2.89250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50800e+03    1.04009e+05    2.80049e+05   -1.71421e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22381e+04   -1.72915e+06    3.48654e+05   -1.38049e+06   -1.18327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10830e+02    4.67303e+01    3.54534e-06

           Step           Time
       30265000    60530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66115e+03    1.83076e+04    1.21778e+04    1.02680e+03   -2.83492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52387e+03    1.04505e+05    2.82616e+05   -1.71710e+04   -2.15409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20253e+04   -1.73125e+06    3.50565e+05   -1.38069e+06   -1.18325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14618e+02   -2.11540e+02    1.17323e+02    3.69834e-06

           Step           Time
       30270000    60540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29984e+03    1.83792e+04    1.24226e+04    1.00435e+03   -2.92282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53791e+03    1.04140e+05    2.79616e+05   -1.72264e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19930e+04   -1.73223e+06    3.48572e+05   -1.38366e+06   -1.18326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.12906e+02    6.72507e+01    3.70702e-06

           Step           Time
       30275000    60550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55274e+03    1.82908e+04    1.22991e+04    1.16499e+03   -2.96674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62035e+03    1.04191e+05    2.80854e+05   -1.72191e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19748e+04   -1.73113e+06    3.49769e+05   -1.38137e+06   -1.18321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13904e+02   -2.12726e+02    1.28252e+02    3.72178e-06

           Step           Time
       30280000    60560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55832e+03    1.82674e+04    1.23481e+04    1.06555e+03   -2.92596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74066e+03    1.04306e+05    2.78091e+05   -1.71472e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21086e+04   -1.72968e+06    3.49866e+05   -1.37981e+06   -1.18320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13991e+02   -2.10956e+02    1.06248e+01    3.87716e-06

           Step           Time
       30285000    60570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56917e+03    1.80134e+04    1.23941e+04    1.12957e+03   -2.74366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56710e+03    1.04467e+05    2.77890e+05   -1.71321e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21892e+04   -1.72923e+06    3.50426e+05   -1.37880e+06   -1.18316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14494e+02   -2.10584e+02   -5.74756e+01    3.58676e-06

           Step           Time
       30290000    60580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64655e+03    1.84918e+04    1.23453e+04    1.09748e+03   -2.98521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52210e+03    1.04113e+05    2.77969e+05   -1.71634e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21123e+04   -1.72929e+06    3.47642e+05   -1.38164e+06   -1.18311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11996e+02   -2.11354e+02   -1.02623e+02    3.79181e-06

           Step           Time
       30295000    60590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63841e+03    1.80521e+04    1.24118e+04    1.15991e+03   -2.88794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47992e+03    1.04055e+05    2.78722e+05   -1.71754e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21315e+04   -1.72881e+06    3.49533e+05   -1.37928e+06   -1.18312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11650e+02   -1.29540e+01    3.76540e-06

           Step           Time
       30300000    60600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73378e+03    1.83287e+04    1.23780e+04    1.06781e+03   -2.88812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52404e+03    1.04453e+05    2.78926e+05   -1.71542e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20570e+04   -1.72989e+06    3.49378e+05   -1.38051e+06   -1.18309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11129e+02   -7.72927e+01    3.86210e-06

           Step           Time
       30305000    60610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60969e+03    1.83204e+04    1.24968e+04    1.20492e+03   -2.81222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53198e+03    1.04121e+05    2.79763e+05   -1.71624e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21666e+04   -1.72890e+06    3.50258e+05   -1.37865e+06   -1.18309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14343e+02   -2.11329e+02    5.86157e+01    4.02623e-06

           Step           Time
       30310000    60620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53211e+03    1.85634e+04    1.22927e+04    1.12722e+03   -2.83328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60185e+03    1.03933e+05    2.79392e+05   -1.71767e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21592e+04   -1.72897e+06    3.49977e+05   -1.37900e+06   -1.18306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.11682e+02    3.04739e+01    3.87038e-06

           Step           Time
       30315000    60630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55287e+03    1.82115e+04    1.24485e+04    1.06037e+03   -2.82758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41756e+03    1.04657e+05    2.78749e+05   -1.71321e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20482e+04   -1.73028e+06    3.47683e+05   -1.38260e+06   -1.18304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.10586e+02   -1.14633e+02    3.72916e-06

           Step           Time
       30320000    60640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63271e+03    1.83406e+04    1.23745e+04    1.10022e+03   -2.83912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54656e+03    1.04264e+05    2.80395e+05   -1.71832e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20829e+04   -1.73032e+06    3.48680e+05   -1.38164e+06   -1.18295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11842e+02    7.48270e+01    3.89716e-06

           Step           Time
       30325000    60650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43002e+03    1.82166e+04    1.23654e+04    1.05126e+03   -2.85529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66985e+03    1.04436e+05    2.79823e+05   -1.71549e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21960e+04   -1.73050e+06    3.47413e+05   -1.38309e+06   -1.18293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.11144e+02    7.34470e+01    3.95069e-06

           Step           Time
       30330000    60660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57889e+03    1.85151e+04    1.23431e+04    1.12068e+03   -2.78514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54265e+03    1.04283e+05    2.78051e+05   -1.71294e+04   -2.14538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22353e+04   -1.72662e+06    3.48998e+05   -1.37763e+06   -1.18291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.10519e+02   -4.81811e+01    3.78971e-06

           Step           Time
       30335000    60670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78456e+03    1.81105e+04    1.23924e+04    1.08409e+03   -2.80963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62502e+03    1.04265e+05    2.78448e+05   -1.71644e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21479e+04   -1.72873e+06    3.48442e+05   -1.38029e+06   -1.18288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11378e+02   -2.87410e+01    3.87102e-06

           Step           Time
       30340000    60680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.04607e+03    1.85048e+04    1.23634e+04    1.12746e+03   -2.84646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58556e+03    1.04115e+05    2.78653e+05   -1.71790e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19856e+04   -1.72805e+06    3.51596e+05   -1.37645e+06   -1.18287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15544e+02   -2.11738e+02   -1.17876e+01    3.84133e-06

           Step           Time
       30345000    60690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57240e+03    1.84435e+04    1.24211e+04    1.09995e+03   -2.99683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50091e+03    1.04520e+05    2.76602e+05   -1.71261e+04   -2.14539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20623e+04   -1.72829e+06    3.50571e+05   -1.37772e+06   -1.18283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14624e+02   -2.10437e+02   -1.00206e+02    3.87858e-06

           Step           Time
       30350000    60700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55019e+03    1.81187e+04    1.24105e+04    1.04214e+03   -2.73726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52035e+03    1.04120e+05    2.79139e+05   -1.71778e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21085e+04   -1.73045e+06    3.47951e+05   -1.38250e+06   -1.18278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.11709e+02    9.33383e+00    3.77280e-06

           Step           Time
       30355000    60710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64095e+03    1.82218e+04    1.24373e+04    1.12093e+03   -2.84053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51935e+03    1.04422e+05    2.77661e+05   -1.71404e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20533e+04   -1.72951e+06    3.48322e+05   -1.38119e+06   -1.18276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.10787e+02   -7.87058e+01    3.84435e-06

           Step           Time
       30360000    60720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51714e+03    1.83283e+04    1.23449e+04    1.11367e+03   -2.80709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44381e+03    1.04264e+05    2.80336e+05   -1.71622e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.73073e+06    3.48429e+05   -1.38230e+06   -1.18276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11326e+02   -6.49712e+01    3.84003e-06

           Step           Time
       30365000    60730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50012e+03    1.83397e+04    1.25967e+04    1.14461e+03   -2.79243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63315e+03    1.04436e+05    2.77486e+05   -1.71764e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19108e+04   -1.72957e+06    3.49516e+05   -1.38005e+06   -1.18272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.11675e+02   -3.18481e+01    3.88290e-06

           Step           Time
       30370000    60740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43319e+03    1.83848e+04    1.28067e+04    1.10250e+03   -2.87009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51984e+03    1.04017e+05    2.79606e+05   -1.71807e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21879e+04   -1.72898e+06    3.50820e+05   -1.37816e+06   -1.18270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14848e+02   -2.11779e+02    4.44190e+01    3.87078e-06

           Step           Time
       30375000    60750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17241e+03    1.82952e+04    1.24652e+04    1.06929e+03   -2.84411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69087e+03    1.04889e+05    2.77338e+05   -1.71788e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21450e+04   -1.72880e+06    3.50271e+05   -1.37852e+06   -1.18268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14355e+02   -2.11733e+02    6.72298e+01    3.73474e-06

           Step           Time
       30380000    60760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56559e+03    1.82191e+04    1.27287e+04    1.08410e+03   -3.01084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54982e+03    1.04362e+05    2.79447e+05   -1.71703e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20836e+04   -1.72823e+06    3.48623e+05   -1.37961e+06   -1.18266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.11524e+02    4.93352e+01    3.98773e-06

           Step           Time
       30385000    60770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56039e+03    1.82350e+04    1.22308e+04    1.14109e+03   -2.83020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64805e+03    1.04545e+05    2.78452e+05   -1.71753e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19679e+04   -1.73008e+06    3.48533e+05   -1.38154e+06   -1.18259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11647e+02   -5.67686e+01    3.80887e-06

Writing checkpoint, step 30386500 at Thu Dec 14 02:44:24 2023


           Step           Time
       30390000    60780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31034e+03    1.82436e+04    1.22450e+04    1.12575e+03   -2.83140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53404e+03    1.04413e+05    2.79494e+05   -1.71368e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20509e+04   -1.72916e+06    3.47631e+05   -1.38152e+06   -1.18259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11985e+02   -2.10701e+02   -1.36043e+01    3.82745e-06

           Step           Time
       30395000    60790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43650e+03    1.76567e+04    1.23723e+04    1.13092e+03   -2.84139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67511e+03    1.04558e+05    2.77683e+05   -1.71766e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.16527e+04   -1.73219e+06    3.47510e+05   -1.38468e+06   -1.18262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11877e+02   -2.11679e+02   -6.31818e+00    3.88026e-06

           Step           Time
       30400000    60800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65199e+03    1.84771e+04    1.24229e+04    1.12181e+03   -3.04086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42962e+03    1.04336e+05    2.79237e+05   -1.70999e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23092e+04   -1.72645e+06    3.47422e+05   -1.37903e+06   -1.18251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11798e+02   -2.09796e+02   -7.08243e+00    4.04740e-06

           Step           Time
       30405000    60810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49968e+03    1.84627e+04    1.26284e+04    1.13058e+03   -2.98131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39094e+03    1.04666e+05    2.79178e+05   -1.71188e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.72988e+06    3.46778e+05   -1.38310e+06   -1.18246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.10259e+02   -3.81369e+01    3.85229e-06

           Step           Time
       30410000    60820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47628e+03    1.83573e+04    1.24776e+04    1.03591e+03   -2.95714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55829e+03    1.03875e+05    2.78628e+05   -1.71707e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20099e+04   -1.73068e+06    3.48327e+05   -1.38235e+06   -1.18247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11534e+02   -5.22233e+00    3.70833e-06

           Step           Time
       30415000    60830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60111e+03    1.82541e+04    1.26045e+04    1.06225e+03   -2.91792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52600e+03    1.04180e+05    2.79423e+05   -1.71616e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20214e+04   -1.72973e+06    3.49649e+05   -1.38008e+06   -1.18244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.11309e+02   -6.31887e+00    3.91094e-06

           Step           Time
       30420000    60840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64150e+03    1.80281e+04    1.24943e+04    1.09132e+03   -2.83204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47110e+03    1.04313e+05    2.79032e+05   -1.71321e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21951e+04   -1.73106e+06    3.49609e+05   -1.38145e+06   -1.18242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.10584e+02   -3.68269e+01    3.78235e-06

           Step           Time
       30425000    60850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64791e+03    1.84114e+04    1.23274e+04    1.15217e+03   -2.80127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52906e+03    1.03967e+05    2.79871e+05   -1.71350e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23089e+04   -1.73008e+06    3.49539e+05   -1.38054e+06   -1.18238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.10656e+02   -1.65003e+01    3.86155e-06

           Step           Time
       30430000    60860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45167e+03    1.79221e+04    1.26063e+04    1.02789e+03   -2.91312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66528e+03    1.04102e+05    2.77632e+05   -1.71824e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21059e+04   -1.73026e+06    3.49677e+05   -1.38058e+06   -1.18239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11821e+02   -9.77777e-01    3.96787e-06

           Step           Time
       30435000    60870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62063e+03    1.82970e+04    1.24969e+04    1.04288e+03   -2.85276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60937e+03    1.04703e+05    2.80836e+05   -1.72072e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22330e+04   -1.72950e+06    3.49174e+05   -1.38033e+06   -1.18228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.12434e+02    1.17999e+02    3.76033e-06

           Step           Time
       30440000    60880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42675e+03    1.81217e+04    1.25754e+04    1.12551e+03   -2.96663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67373e+03    1.04389e+05    2.80688e+05   -1.71598e+04   -2.15337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19708e+04   -1.73253e+06    3.47294e+05   -1.38523e+06   -1.18226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11683e+02   -2.11266e+02    4.69606e+01    3.80824e-06

           Step           Time
       30445000    60890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50572e+03    1.83621e+04    1.23517e+04    1.04775e+03   -2.84463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53574e+03    1.04387e+05    2.80320e+05   -1.71025e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19412e+04   -1.73018e+06    3.48626e+05   -1.38156e+06   -1.18223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.09859e+02    9.42241e+00    3.78752e-06

           Step           Time
       30450000    60900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38816e+03    1.86678e+04    1.24697e+04    1.13320e+03   -2.87427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50694e+03    1.04290e+05    2.78008e+05   -1.71490e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19520e+04   -1.72876e+06    3.49086e+05   -1.37967e+06   -1.18221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.10999e+02    3.29720e+01    3.84535e-06

           Step           Time
       30455000    60910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66625e+03    1.81186e+04    1.24053e+04    1.08775e+03   -2.97049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38962e+03    1.04175e+05    2.80847e+05   -1.71670e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.73055e+06    3.48184e+05   -1.38236e+06   -1.18217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11443e+02    1.48378e+01    3.77048e-06

           Step           Time
       30460000    60920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39444e+03    1.81151e+04    1.23760e+04    1.07359e+03   -2.91528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70556e+03    1.04076e+05    2.78483e+05   -1.71862e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21036e+04   -1.73005e+06    3.47882e+05   -1.38217e+06   -1.18212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12211e+02   -2.11916e+02    1.32695e+01    3.89219e-06

           Step           Time
       30465000    60930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35412e+03    1.80564e+04    1.24220e+04    1.03915e+03   -2.94948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56287e+03    1.04225e+05    2.81571e+05   -1.71713e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22274e+04   -1.73056e+06    3.47250e+05   -1.38331e+06   -1.18212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11643e+02   -2.11548e+02    1.55926e+02    3.96997e-06

           Step           Time
       30470000    60940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59578e+03    1.84403e+04    1.25267e+04    1.03620e+03   -2.97216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57792e+03    1.03938e+05    2.78824e+05   -1.71549e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20964e+04   -1.72868e+06    3.48290e+05   -1.38039e+06   -1.18207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.11146e+02    9.91864e+00    3.70415e-06

           Step           Time
       30475000    60950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55018e+03    1.86723e+04    1.23330e+04    1.15653e+03   -2.91841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59695e+03    1.04072e+05    2.76890e+05   -1.71543e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19919e+04   -1.72911e+06    3.48877e+05   -1.38024e+06   -1.18203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.11130e+02   -7.84857e+01    3.89873e-06

           Step           Time
       30480000    60960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85008e+03    1.84125e+04    1.22887e+04    1.11348e+03   -2.98795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48318e+03    1.03774e+05    2.76948e+05   -1.72033e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19525e+04   -1.72983e+06    3.49446e+05   -1.38039e+06   -1.18198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.12337e+02   -9.29947e+01    3.81709e-06

           Step           Time
       30485000    60970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58477e+03    1.81326e+04    1.22987e+04    1.07371e+03   -2.90294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43590e+03    1.04564e+05    2.78586e+05   -1.71440e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20392e+04   -1.72973e+06    3.49293e+05   -1.38043e+06   -1.18198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10876e+02   -4.93428e+01    3.86910e-06

           Step           Time
       30490000    60980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59726e+03    1.83483e+04    1.24763e+04    1.14463e+03   -2.85439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41955e+03    1.04341e+05    2.78868e+05   -1.71405e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.72924e+06    3.48660e+05   -1.38058e+06   -1.18192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.10790e+02   -7.57973e+01    3.81937e-06

           Step           Time
       30495000    60990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51064e+03    1.83203e+04    1.26210e+04    1.12312e+03   -2.87387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37700e+03    1.04696e+05    2.78036e+05   -1.71476e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20771e+04   -1.72950e+06    3.48448e+05   -1.38105e+06   -1.18191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10965e+02   -9.88847e+01    3.99482e-06

           Step           Time
       30500000    61000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45431e+03    1.81481e+04    1.23099e+04    1.14893e+03   -2.88742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67713e+03    1.04797e+05    2.79377e+05   -1.71328e+04   -2.15207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18701e+04   -1.73231e+06    3.48641e+05   -1.38367e+06   -1.18185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.10603e+02   -2.78833e+01    3.73039e-06

           Step           Time
       30505000    61010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43180e+03    1.81283e+04    1.25377e+04    1.12678e+03   -2.90465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48348e+03    1.04003e+05    2.79861e+05   -1.71610e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21896e+04   -1.73019e+06    3.49041e+05   -1.38115e+06   -1.18184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11296e+02    2.10444e+01    3.82405e-06

           Step           Time
       30510000    61020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61340e+03    1.82892e+04    1.25210e+04    1.03622e+03   -3.04863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46165e+03    1.03937e+05    2.80016e+05   -1.71701e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20057e+04   -1.72911e+06    3.48181e+05   -1.38093e+06   -1.18178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.11519e+02    2.08508e+01    3.82771e-06

           Step           Time
       30515000    61030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52880e+03    1.85461e+04    1.25717e+04    1.18611e+03   -2.97739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72094e+03    1.04319e+05    2.76060e+05   -1.71621e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20334e+04   -1.72924e+06    3.48860e+05   -1.38038e+06   -1.18174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11322e+02   -9.69519e+01    3.99864e-06

           Step           Time
       30520000    61040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48007e+03    1.81832e+04    1.24670e+04    1.15850e+03   -3.00424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64849e+03    1.04443e+05    2.78471e+05   -1.71107e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20440e+04   -1.72954e+06    3.48196e+05   -1.38135e+06   -1.18173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.10060e+02   -4.53951e+01    3.86555e-06

           Step           Time
       30525000    61050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53461e+03    1.83911e+04    1.26169e+04    1.05919e+03   -2.89509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51562e+03    1.04358e+05    2.78964e+05   -1.71411e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22233e+04   -1.72814e+06    3.47410e+05   -1.38073e+06   -1.18168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11787e+02   -2.10806e+02   -2.29160e+00    3.94716e-06

           Step           Time
       30530000    61060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57543e+03    1.80052e+04    1.23964e+04    1.08290e+03   -2.91256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53784e+03    1.04207e+05    2.82028e+05   -1.71796e+04   -2.15375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20992e+04   -1.73191e+06    3.48660e+05   -1.38325e+06   -1.18163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.11753e+02    6.66715e+01    3.80967e-06

           Step           Time
       30535000    61070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58799e+03    1.84093e+04    1.27177e+04    1.14994e+03   -3.05188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55597e+03    1.03652e+05    2.77887e+05   -1.71869e+04   -2.14615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18938e+04   -1.72854e+06    3.48426e+05   -1.38011e+06   -1.18165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11933e+02   -1.32275e+00    3.93294e-06

           Step           Time
       30540000    61080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68034e+03    1.82472e+04    1.25259e+04    1.12647e+03   -2.93653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47856e+03    1.03569e+05    2.80681e+05   -1.72197e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21307e+04   -1.73103e+06    3.48023e+05   -1.38301e+06   -1.18157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.12741e+02    6.27931e+01    3.93298e-06

           Step           Time
       30545000    61090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54387e+03    1.82606e+04    1.24626e+04    1.09764e+03   -2.87622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49540e+03    1.04076e+05    2.79374e+05   -1.71802e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20161e+04   -1.72965e+06    3.48052e+05   -1.38160e+06   -1.18154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11767e+02    1.20524e+01    3.71231e-06

           Step           Time
       30550000    61100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57685e+03    1.81855e+04    1.23816e+04    1.08809e+03   -2.92600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57152e+03    1.04350e+05    2.79475e+05   -1.71779e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21712e+04   -1.72964e+06    3.48290e+05   -1.38135e+06   -1.18151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11711e+02    3.65432e+01    3.87984e-06

           Step           Time
       30555000    61110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49790e+03    1.79169e+04    1.26101e+04    1.12343e+03   -2.77162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61630e+03    1.04331e+05    2.81242e+05   -1.71622e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22041e+04   -1.72983e+06    3.48634e+05   -1.38120e+06   -1.18150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11325e+02    9.09956e+01    3.83159e-06

           Step           Time
       30560000    61120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62505e+03    1.79342e+04    1.24081e+04    1.06690e+03   -2.89451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61975e+03    1.04455e+05    2.78389e+05   -1.71418e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20998e+04   -1.72834e+06    3.47741e+05   -1.38060e+06   -1.18148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12084e+02   -2.10824e+02    1.14380e+01    3.85530e-06

           Step           Time
       30565000    61130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67868e+03    1.81552e+04    1.23457e+04    1.07523e+03   -2.94529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56191e+03    1.03981e+05    2.78811e+05   -1.71614e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20011e+04   -1.72883e+06    3.48162e+05   -1.38067e+06   -1.18144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11306e+02    3.47169e+00    3.85237e-06

           Step           Time
       30570000    61140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78003e+03    1.84069e+04    1.24296e+04    1.09947e+03   -2.94915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50656e+03    1.03914e+05    2.77285e+05   -1.71830e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21067e+04   -1.72903e+06    3.51235e+05   -1.37780e+06   -1.18147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15220e+02   -2.11836e+02   -3.27784e+01    3.84683e-06

           Step           Time
       30575000    61150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69290e+03    1.79518e+04    1.23859e+04    1.16577e+03   -2.85356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65578e+03    1.04125e+05    2.82691e+05   -1.72303e+04   -2.15470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.73205e+06    3.47385e+05   -1.38466e+06   -1.18136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11765e+02   -2.13003e+02    1.69973e+02    3.75975e-06

           Step           Time
       30580000    61160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43328e+03    1.83506e+04    1.24748e+04    1.08225e+03   -2.92661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56585e+03    1.04547e+05    2.79393e+05   -1.71293e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22951e+04   -1.72881e+06    3.48247e+05   -1.38056e+06   -1.18135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.10516e+02    2.49058e+01    3.73216e-06

           Step           Time
       30585000    61170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55483e+03    1.79974e+04    1.25609e+04    1.13849e+03   -2.90559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51569e+03    1.04126e+05    2.77889e+05   -1.71744e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19561e+04   -1.73223e+06    3.46864e+05   -1.38537e+06   -1.18133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11297e+02   -2.11624e+02   -4.62137e+01    3.84813e-06

           Step           Time
       30590000    61180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43251e+03    1.82931e+04    1.27355e+04    1.09550e+03   -2.99182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60725e+03    1.04273e+05    2.77055e+05   -1.71776e+04   -2.14658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22827e+04   -1.72898e+06    3.48168e+05   -1.38081e+06   -1.18130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11703e+02   -1.00476e+01    3.83360e-06

           Step           Time
       30595000    61190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73210e+03    1.84270e+04    1.24640e+04    1.10437e+03   -2.97916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56611e+03    1.04097e+05    2.79994e+05   -1.71582e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20985e+04   -1.73097e+06    3.47886e+05   -1.38308e+06   -1.18125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11227e+02   -2.24853e+01    3.72984e-06

           Step           Time
       30600000    61200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46965e+03    1.81291e+04    1.24477e+04    1.05268e+03   -2.94280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53237e+03    1.03792e+05    2.79007e+05   -1.71960e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19936e+04   -1.73159e+06    3.48475e+05   -1.38311e+06   -1.18126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.12157e+02   -3.83884e+01    3.84479e-06

           Step           Time
       30605000    61210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56597e+03    1.81634e+04    1.25251e+04    1.14753e+03   -2.94925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47919e+03    1.03761e+05    2.80757e+05   -1.71474e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21508e+04   -1.73041e+06    3.49320e+05   -1.38109e+06   -1.18124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.10962e+02    2.85617e+01    3.87525e-06

           Step           Time
       30610000    61220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61601e+03    1.84631e+04    1.23046e+04    1.15953e+03   -2.87413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52366e+03    1.03727e+05    2.78122e+05   -1.70913e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20477e+04   -1.72756e+06    3.48362e+05   -1.37920e+06   -1.18117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.09585e+02   -3.77038e+01    3.86552e-06

           Step           Time
       30615000    61230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46189e+03    1.86495e+04    1.23679e+04    1.06541e+03   -2.84465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54193e+03    1.03719e+05    2.77581e+05   -1.71621e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20225e+04   -1.73278e+06    3.49705e+05   -1.38308e+06   -1.18114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11323e+02   -4.01066e+01    3.93682e-06

           Step           Time
       30620000    61240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62379e+03    1.81119e+04    1.25378e+04    1.07937e+03   -3.04213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54312e+03    1.04192e+05    2.78752e+05   -1.71321e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21828e+04   -1.72834e+06    3.47734e+05   -1.38061e+06   -1.18114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12077e+02   -2.10584e+02   -3.45387e+00    3.97800e-06

           Step           Time
       30625000    61250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73359e+03    1.80752e+04    1.26381e+04    1.02541e+03   -3.01331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37617e+03    1.04244e+05    2.77790e+05   -1.71433e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20714e+04   -1.73050e+06    3.49603e+05   -1.38089e+06   -1.18111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.10860e+02   -1.58689e+02    3.88653e-06

           Step           Time
       30630000    61260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25115e+03    1.81652e+04    1.25533e+04    1.09489e+03   -2.95318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51479e+03    1.04182e+05    2.77921e+05   -1.71470e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21749e+04   -1.72964e+06    3.47722e+05   -1.38191e+06   -1.18110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.10950e+02   -4.54532e+01    3.91970e-06

           Step           Time
       30635000    61270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58608e+03    1.82305e+04    1.25010e+04    1.11321e+03   -2.88816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47698e+03    1.03593e+05    2.79731e+05   -1.71454e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20068e+04   -1.72988e+06    3.49590e+05   -1.38029e+06   -1.18107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.10911e+02   -1.53080e+01    4.02191e-06

           Step           Time
       30640000    61280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47029e+03    1.79211e+04    1.23098e+04    1.10235e+03   -2.88172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64298e+03    1.03583e+05    2.78841e+05   -1.72120e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21590e+04   -1.73151e+06    3.46146e+05   -1.38536e+06   -1.18103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10653e+02   -2.12551e+02    7.29852e+01    3.91081e-06

           Step           Time
       30645000    61290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42340e+03    1.84025e+04    1.24633e+04    1.05181e+03   -2.77422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56424e+03    1.03594e+05    2.80377e+05   -1.71608e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20684e+04   -1.73004e+06    3.48504e+05   -1.38153e+06   -1.18099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11290e+02    5.19769e+01    3.87167e-06

           Step           Time
       30650000    61300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76571e+03    1.84568e+04    1.24620e+04    1.13931e+03   -2.86225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58312e+03    1.03844e+05    2.82013e+05   -1.72070e+04   -2.15366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20273e+04   -1.73144e+06    3.49731e+05   -1.38171e+06   -1.18089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.12428e+02    6.91750e+01    3.86714e-06

           Step           Time
       30655000    61310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73079e+03    1.82943e+04    1.26281e+04    1.11388e+03   -2.99622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48268e+03    1.03559e+05    2.79968e+05   -1.71331e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20103e+04   -1.73045e+06    3.49310e+05   -1.38114e+06   -1.18091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.10609e+02   -8.08089e+01    3.92362e-06

           Step           Time
       30660000    61320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58786e+03    1.82439e+04    1.24849e+04    1.17138e+03   -2.99955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46873e+03    1.04180e+05    2.80328e+05   -1.71649e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21283e+04   -1.73061e+06    3.47978e+05   -1.38263e+06   -1.18086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11390e+02    3.09934e+01    3.87190e-06

           Step           Time
       30665000    61330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28522e+03    1.78972e+04    1.23591e+04    1.03680e+03   -2.84641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59517e+03    1.04107e+05    2.77622e+05   -1.71258e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20593e+04   -1.72910e+06    3.48744e+05   -1.38036e+06   -1.18089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10430e+02   -3.41341e+01    4.06102e-06

           Step           Time
       30670000    61340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39863e+03    1.77614e+04    1.26024e+04    1.14137e+03   -3.10623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63016e+03    1.04308e+05    2.76893e+05   -1.71725e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20967e+04   -1.73132e+06    3.46178e+05   -1.38514e+06   -1.18080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.11578e+02   -4.86397e+01    3.91114e-06

           Step           Time
       30675000    61350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35620e+03    1.82937e+04    1.26910e+04    1.12638e+03   -2.90962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61845e+03    1.04325e+05    2.78655e+05   -1.71302e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.72853e+06    3.49271e+05   -1.37925e+06   -1.18077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.10537e+02   -1.80125e+01    3.91107e-06

           Step           Time
       30680000    61360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30021e+03    1.82895e+04    1.21953e+04    1.14130e+03   -2.85123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68855e+03    1.04218e+05    2.82172e+05   -1.71486e+04   -2.15454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21422e+04   -1.73240e+06    3.48196e+05   -1.38420e+06   -1.18074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.10990e+02    2.04227e+02    3.94210e-06

           Step           Time
       30685000    61370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55478e+03    1.80747e+04    1.22400e+04    1.14657e+03   -2.88375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47457e+03    1.04082e+05    2.78973e+05   -1.71734e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21220e+04   -1.73000e+06    3.46940e+05   -1.38306e+06   -1.18069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11365e+02   -2.11599e+02   -2.31178e+01    4.02213e-06

           Step           Time
       30690000    61380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49508e+03    1.87612e+04    1.24483e+04    1.10429e+03   -2.85109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51859e+03    1.04177e+05    2.75990e+05   -1.71424e+04   -2.14471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22077e+04   -1.72800e+06    3.47845e+05   -1.38016e+06   -1.18067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.10837e+02   -9.93095e+01    3.95578e-06

           Step           Time
       30695000    61390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56596e+03    1.84025e+04    1.23977e+04    1.19608e+03   -2.94129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60050e+03    1.03982e+05    2.78761e+05   -1.71984e+04   -2.14661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21034e+04   -1.72774e+06    3.50702e+05   -1.37703e+06   -1.18062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14742e+02   -2.12217e+02    3.83131e+01    3.83577e-06

           Step           Time
       30700000    61400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50320e+03    1.81580e+04    1.23034e+04    1.14848e+03   -2.96932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59958e+03    1.04130e+05    2.77582e+05   -1.71742e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21097e+04   -1.73043e+06    3.49637e+05   -1.38080e+06   -1.18060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13785e+02   -2.11619e+02   -1.76667e+01    4.00364e-06

           Step           Time
       30705000    61410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38234e+03    1.77124e+04    1.23357e+04    1.09796e+03   -2.92181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51562e+03    1.04163e+05    2.78361e+05   -1.71529e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20885e+04   -1.73196e+06    3.46536e+05   -1.38542e+06   -1.18057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11003e+02   -2.11097e+02   -8.92525e+01    3.86068e-06

           Step           Time
       30710000    61420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48604e+03    1.83929e+04    1.25862e+04    1.17139e+03   -2.89878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51420e+03    1.04084e+05    2.78671e+05   -1.72170e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19728e+04   -1.73048e+06    3.48486e+05   -1.38199e+06   -1.18049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.12675e+02    1.00380e+02    3.85614e-06

           Step           Time
       30715000    61430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64628e+03    1.78640e+04    1.24852e+04    1.15406e+03   -2.97796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64351e+03    1.04534e+05    2.81467e+05   -1.71584e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19683e+04   -1.73060e+06    3.48197e+05   -1.38240e+06   -1.18045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11230e+02    5.84318e+01    3.90350e-06

           Step           Time
       30720000    61440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82013e+03    1.80644e+04    1.25580e+04    1.06234e+03   -2.92500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52031e+03    1.03748e+05    2.79164e+05   -1.71391e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19883e+04   -1.72861e+06    3.48464e+05   -1.38015e+06   -1.18041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10755e+02    2.50425e+01    3.98313e-06

           Step           Time
       30725000    61450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52471e+03    1.85441e+04    1.23109e+04    1.18933e+03   -2.95124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47602e+03    1.03499e+05    2.76838e+05   -1.71628e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21890e+04   -1.73019e+06    3.48095e+05   -1.38210e+06   -1.18034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.11338e+02   -1.04438e+02    3.77253e-06

           Step           Time
       30730000    61460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55422e+03    1.84515e+04    1.25417e+04    1.16927e+03   -2.76855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46051e+03    1.03581e+05    2.81773e+05   -1.71545e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18635e+04   -1.73009e+06    3.49762e+05   -1.38032e+06   -1.18034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.11135e+02    5.12134e+01    3.91949e-06

           Step           Time
       30735000    61470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68515e+03    1.81408e+04    1.24300e+04    1.13728e+03   -2.93793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51895e+03    1.03249e+05    2.78490e+05   -1.71635e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21387e+04   -1.73053e+06    3.47832e+05   -1.38270e+06   -1.18029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12165e+02   -2.11357e+02   -8.02385e+01    3.85616e-06

           Step           Time
       30740000    61480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54414e+03    1.80967e+04    1.25100e+04    1.10357e+03   -3.05895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46513e+03    1.04043e+05    2.79950e+05   -1.71793e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21469e+04   -1.73108e+06    3.47034e+05   -1.38405e+06   -1.18026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11450e+02   -2.11745e+02    3.03937e+01    3.85148e-06

           Step           Time
       30745000    61490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56820e+03    1.79641e+04    1.24017e+04    1.13539e+03   -3.00342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60909e+03    1.03756e+05    2.78943e+05   -1.71711e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.72965e+06    3.48749e+05   -1.38090e+06   -1.18026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11544e+02    2.83818e+01    3.96131e-06

           Step           Time
       30750000    61500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84740e+03    1.79811e+04    1.24751e+04    1.12160e+03   -2.97226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59670e+03    1.03671e+05    2.79138e+05   -1.71228e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21258e+04   -1.72899e+06    3.48378e+05   -1.38061e+06   -1.18019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.10356e+02   -7.18331e+01    3.78801e-06

           Step           Time
       30755000    61510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73634e+03    1.83612e+04    1.24127e+04    1.07631e+03   -2.80377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55647e+03    1.03486e+05    2.80693e+05   -1.71476e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21592e+04   -1.72908e+06    3.49359e+05   -1.37972e+06   -1.18014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.10967e+02    6.17224e+01    3.93478e-06

           Step           Time
       30760000    61520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38013e+03    1.79967e+04    1.23681e+04    1.10816e+03   -2.90009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64521e+03    1.03501e+05    2.79426e+05   -1.71451e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21927e+04   -1.72980e+06    3.48722e+05   -1.38107e+06   -1.18012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.10904e+02   -7.03463e+00    3.92719e-06

           Step           Time
       30765000    61530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42226e+03    1.80855e+04    1.24360e+04    1.12435e+03   -2.90812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64950e+03    1.03793e+05    2.78068e+05   -1.71857e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20557e+04   -1.73160e+06    3.49515e+05   -1.38209e+06   -1.18006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11902e+02    3.57293e+01    3.94867e-06

           Step           Time
       30770000    61540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36055e+03    1.85962e+04    1.23232e+04    1.10842e+03   -2.96876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56071e+03    1.03967e+05    2.80700e+05   -1.71739e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19022e+04   -1.73116e+06    3.47286e+05   -1.38387e+06   -1.18002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11675e+02   -2.11613e+02    1.73852e+02    3.79256e-06

           Step           Time
       30775000    61550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62355e+03    1.81293e+04    1.24818e+04    1.11430e+03   -2.95913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51219e+03    1.03687e+05    2.77726e+05   -1.72013e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19333e+04   -1.73200e+06    3.47468e+05   -1.38453e+06   -1.18000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11839e+02   -2.12288e+02   -1.86115e+01    3.77271e-06

           Step           Time
       30780000    61560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64949e+03    1.80746e+04    1.25485e+04    9.71058e+02   -2.94989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66730e+03    1.03738e+05    2.78982e+05   -1.71390e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21171e+04   -1.73045e+06    3.47884e+05   -1.38256e+06   -1.17998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.10755e+02   -1.42875e+01    3.98456e-06

           Step           Time
       30785000    61570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67439e+03    1.82096e+04    1.24055e+04    1.04003e+03   -2.92232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52162e+03    1.04364e+05    2.81583e+05   -1.71435e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20061e+04   -1.72897e+06    3.47785e+05   -1.38118e+06   -1.17995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.10866e+02    8.67735e+00    3.82185e-06

           Step           Time
       30790000    61580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61091e+03    1.81189e+04    1.23987e+04    1.09017e+03   -2.92797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60500e+03    1.04253e+05    2.78656e+05   -1.71353e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20719e+04   -1.73094e+06    3.47378e+05   -1.38356e+06   -1.17994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11758e+02   -2.10663e+02   -2.96271e+01    3.93777e-06

           Step           Time
       30795000    61590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42264e+03    1.79833e+04    1.25938e+04    9.86921e+02   -2.91686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55588e+03    1.04571e+05    2.79189e+05   -1.71488e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19932e+04   -1.73044e+06    3.46372e+05   -1.38407e+06   -1.17988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10855e+02   -2.10996e+02    1.92377e+00    3.90843e-06

           Step           Time
       30800000    61600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71486e+03    1.79669e+04    1.24608e+04    1.10262e+03   -2.91346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56198e+03    1.04029e+05    2.78513e+05   -1.71539e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21266e+04   -1.72952e+06    3.49148e+05   -1.38037e+06   -1.17987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.11120e+02    1.63750e+01    3.89869e-06

           Step           Time
       30805000    61610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37785e+03    1.78241e+04    1.24646e+04    1.04798e+03   -2.94958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54915e+03    1.04705e+05    2.81053e+05   -1.71471e+04   -2.15402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19966e+04   -1.73310e+06    3.48348e+05   -1.38475e+06   -1.17984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10954e+02    1.17625e+01    3.86936e-06

           Step           Time
       30810000    61620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64618e+03    1.81195e+04    1.23216e+04    1.10722e+03   -2.85536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49622e+03    1.03926e+05    2.78797e+05   -1.71719e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20521e+04   -1.72981e+06    3.48256e+05   -1.38156e+06   -1.17985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.11563e+02   -6.53189e+01    4.05875e-06

           Step           Time
       30815000    61630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63193e+03    1.83397e+04    1.23381e+04    1.12133e+03   -2.71111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53646e+03    1.03621e+05    2.80670e+05   -1.71715e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20560e+04   -1.72899e+06    3.49822e+05   -1.37917e+06   -1.17982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.11554e+02    1.23498e+02    3.69296e-06

           Step           Time
       30820000    61640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52638e+03    1.80473e+04    1.25795e+04    1.18471e+03   -2.80226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60397e+03    1.04263e+05    2.79686e+05   -1.71333e+04   -2.15086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22023e+04   -1.73070e+06    3.49917e+05   -1.38078e+06   -1.17980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14037e+02   -2.10615e+02    1.00747e+00    4.06246e-06

           Step           Time
       30825000    61650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67752e+03    1.81877e+04    1.24447e+04    1.06493e+03   -2.86152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64859e+03    1.04578e+05    2.80717e+05   -1.71743e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20742e+04   -1.73112e+06    3.50583e+05   -1.38054e+06   -1.17975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14635e+02   -2.11622e+02    7.25722e+01    3.73645e-06

           Step           Time
       30830000    61660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40535e+03    1.83939e+04    1.22859e+04    1.03315e+03   -2.76713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57958e+03    1.03989e+05    2.77747e+05   -1.71710e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21637e+04   -1.72999e+06    3.48177e+05   -1.38181e+06   -1.17972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11540e+02   -3.37583e+01    3.80460e-06

           Step           Time
       30835000    61670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54356e+03    1.82344e+04    1.23913e+04    1.05665e+03   -2.84803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52163e+03    1.04228e+05    2.80061e+05   -1.71292e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18812e+04   -1.73044e+06    3.49301e+05   -1.38113e+06   -1.17971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.10514e+02    1.64265e+01    3.79451e-06

           Step           Time
       30840000    61680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38682e+03    1.86228e+04    1.23848e+04    1.15038e+03   -2.96348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56032e+03    1.04285e+05    2.77622e+05   -1.71543e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20384e+04   -1.73007e+06    3.47452e+05   -1.38262e+06   -1.17964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11825e+02   -2.11131e+02   -5.95114e+01    3.76501e-06

           Step           Time
       30845000    61690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41104e+03    1.80116e+04    1.24880e+04    1.12207e+03   -2.93112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57042e+03    1.04096e+05    2.79941e+05   -1.71924e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20701e+04   -1.73086e+06    3.49813e+05   -1.38105e+06   -1.17967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.12069e+02    5.36130e+01    3.82873e-06

           Step           Time
       30850000    61700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52471e+03    1.81463e+04    1.25223e+04    1.14195e+03   -2.94535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54248e+03    1.03817e+05    2.77817e+05   -1.71505e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19693e+04   -1.72955e+06    3.48278e+05   -1.38128e+06   -1.17966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11036e+02   -7.06806e+01    3.87027e-06

           Step           Time
       30855000    61710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76536e+03    1.83429e+04    1.23646e+04    1.16598e+03   -2.80546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59280e+03    1.04083e+05    2.77038e+05   -1.71619e+04   -2.14555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.72806e+06    3.50249e+05   -1.37781e+06   -1.17956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14335e+02   -2.11317e+02   -3.66000e+01    3.87023e-06

           Step           Time
       30860000    61720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44553e+03    1.82018e+04    1.24070e+04    1.10876e+03   -2.88912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61977e+03    1.03950e+05    2.81666e+05   -1.71588e+04   -2.15291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21945e+04   -1.73136e+06    3.50715e+05   -1.38065e+06   -1.17959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14753e+02   -2.11240e+02    6.70926e+01    3.84738e-06

           Step           Time
       30865000    61730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74870e+03    1.80816e+04    1.24951e+04    1.07024e+03   -2.78595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62135e+03    1.04329e+05    2.79221e+05   -1.71431e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23108e+04   -1.73061e+06    3.49082e+05   -1.38153e+06   -1.17954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.10856e+02   -6.48459e+00    3.73353e-06

           Step           Time
       30870000    61740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58171e+03    1.80941e+04    1.24375e+04    1.11375e+03   -2.93669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60385e+03    1.04191e+05    2.77049e+05   -1.71947e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20915e+04   -1.73033e+06    3.48590e+05   -1.38174e+06   -1.17951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.12124e+02   -6.07076e+01    3.86767e-06

           Step           Time
       30875000    61750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56668e+03    1.82122e+04    1.22952e+04    1.03062e+03   -2.86962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44165e+03    1.04097e+05    2.77834e+05   -1.71322e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21454e+04   -1.73067e+06    3.47689e+05   -1.38298e+06   -1.17949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.10586e+02   -1.24783e+02    3.73532e-06

           Step           Time
       30880000    61760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68989e+03    1.84264e+04    1.23823e+04    1.07468e+03   -2.97255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54096e+03    1.03661e+05    2.78745e+05   -1.71686e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21737e+04   -1.72908e+06    3.49148e+05   -1.37993e+06   -1.17945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.11481e+02   -1.06176e+00    3.87487e-06

           Step           Time
       30885000    61770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54054e+03    1.83047e+04    1.23990e+04    1.05135e+03   -2.92733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60204e+03    1.03975e+05    2.78883e+05   -1.71383e+04   -2.14681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20156e+04   -1.72810e+06    3.47131e+05   -1.38097e+06   -1.17941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11537e+02   -2.10737e+02    3.21640e+01    3.80620e-06

           Step           Time
       30890000    61780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66647e+03    1.79372e+04    1.24404e+04    1.08524e+03   -2.85254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58345e+03    1.04263e+05    2.77392e+05   -1.71178e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21375e+04   -1.73088e+06    3.48398e+05   -1.38248e+06   -1.17939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10233e+02   -1.35644e+02    3.76000e-06

           Step           Time
       30895000    61790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55490e+03    1.86547e+04    1.25204e+04    1.09758e+03   -2.84034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42158e+03    1.03922e+05    2.79106e+05   -1.71581e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19965e+04   -1.72909e+06    3.50891e+05   -1.37820e+06   -1.17936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14911e+02   -2.11224e+02    2.62910e+01    3.93670e-06

           Step           Time
       30900000    61800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54489e+03    1.80979e+04    1.23071e+04    1.04388e+03   -2.83907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32351e+03    1.03757e+05    2.79183e+05   -1.71610e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20883e+04   -1.73370e+06    3.49415e+05   -1.38428e+06   -1.17931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.11295e+02   -1.00125e+02    3.76704e-06

           Step           Time
       30905000    61810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69531e+03    1.85248e+04    1.26475e+04    1.03968e+03   -2.93494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37641e+03    1.04186e+05    2.80059e+05   -1.71441e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20012e+04   -1.72857e+06    3.49557e+05   -1.37901e+06   -1.17927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.10880e+02    4.73983e+01    3.87754e-06

           Step           Time
       30910000    61820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50146e+03    1.82003e+04    1.24303e+04    1.05226e+03   -2.93051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47500e+03    1.04215e+05    2.77684e+05   -1.71479e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22325e+04   -1.72823e+06    3.49045e+05   -1.37919e+06   -1.17923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.10972e+02   -4.60802e+01    3.88022e-06

           Step           Time
       30915000    61830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69690e+03    1.82593e+04    1.23261e+04    1.13820e+03   -2.81209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38023e+03    1.03951e+05    2.78946e+05   -1.71515e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18383e+04   -1.73222e+06    3.49513e+05   -1.38271e+06   -1.17925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.11061e+02   -2.72645e+01    3.80103e-06

           Step           Time
       30920000    61840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80707e+03    1.81263e+04    1.24136e+04    1.08138e+03   -2.74975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52111e+03    1.04353e+05    2.80042e+05   -1.72145e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22298e+04   -1.73084e+06    3.49978e+05   -1.38086e+06   -1.17921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.12612e+02    2.73821e+01    3.84816e-06

           Step           Time
       30925000    61850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58239e+03    1.85318e+04    1.24581e+04    1.07208e+03   -2.90834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53726e+03    1.04283e+05    2.77829e+05   -1.71783e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.72672e+06    3.48551e+05   -1.37817e+06   -1.17914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11722e+02    2.47459e+01    3.90796e-06

           Step           Time
       30930000    61860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60416e+03    1.80947e+04    1.26314e+04    1.15227e+03   -2.92541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36636e+03    1.04499e+05    2.79824e+05   -1.71670e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21712e+04   -1.73010e+06    3.48310e+05   -1.38179e+06   -1.17910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.11442e+02   -4.34305e+01    3.84511e-06

           Step           Time
       30935000    61870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57686e+03    1.86784e+04    1.23176e+04    1.08767e+03   -2.89655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57188e+03    1.04256e+05    2.79567e+05   -1.71791e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19666e+04   -1.73042e+06    3.49046e+05   -1.38138e+06   -1.17904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11739e+02    2.96403e+01    3.90303e-06

           Step           Time
       30940000    61880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40624e+03    1.81441e+04    1.25973e+04    1.16685e+03   -2.87512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55484e+03    1.04323e+05    2.80153e+05   -1.71914e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21501e+04   -1.73117e+06    3.49654e+05   -1.38151e+06   -1.17906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.12042e+02    5.82283e+01    3.83684e-06

           Step           Time
       30945000    61890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38769e+03    1.79488e+04    1.25876e+04    1.12529e+03   -2.98975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57481e+03    1.04675e+05    2.79354e+05   -1.71316e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21711e+04   -1.72944e+06    3.47487e+05   -1.38195e+06   -1.17900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11856e+02   -2.10572e+02   -5.54560e+01    4.03078e-06

           Step           Time
       30950000    61900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36884e+03    1.80255e+04    1.25707e+04    1.02544e+03   -2.85141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58749e+03    1.04282e+05    2.79240e+05   -1.71436e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20993e+04   -1.73084e+06    3.48553e+05   -1.38229e+06   -1.17895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.10868e+02    3.63558e+01    3.81803e-06

           Step           Time
       30955000    61910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58314e+03    1.82945e+04    1.22830e+04    1.11895e+03   -2.93670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62457e+03    1.04052e+05    2.77392e+05   -1.71350e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20347e+04   -1.72813e+06    3.47723e+05   -1.38041e+06   -1.17892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.10656e+02   -7.89987e+01    3.95327e-06

           Step           Time
       30960000    61920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35571e+03    1.79860e+04    1.23687e+04    1.11106e+03   -2.94601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49786e+03    1.04061e+05    2.79393e+05   -1.71311e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21526e+04   -1.73035e+06    3.48107e+05   -1.38225e+06   -1.17893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.10560e+02   -3.94430e+01    3.79350e-06

           Step           Time
       30965000    61930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67627e+03    1.82805e+04    1.22480e+04    1.05073e+03   -2.85149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39058e+03    1.04020e+05    2.79479e+05   -1.71960e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20359e+04   -1.73079e+06    3.48449e+05   -1.38234e+06   -1.17885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.12157e+02    3.05977e+01    3.98128e-06

           Step           Time
       30970000    61940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50187e+03    1.79778e+04    1.24216e+04    1.07045e+03   -2.80811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64017e+03    1.04548e+05    2.76873e+05   -1.71709e+04   -2.14581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19869e+04   -1.72877e+06    3.48303e+05   -1.38047e+06   -1.17883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.11539e+02   -6.65085e+01    3.96503e-06

           Step           Time
       30975000    61950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53434e+03    1.84461e+04    1.25490e+04    1.06855e+03   -2.97182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55332e+03    1.04204e+05    2.79102e+05   -1.71868e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22439e+04   -1.73030e+06    3.50778e+05   -1.37952e+06   -1.17881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14809e+02   -2.11931e+02    4.76382e+01    3.90947e-06

           Step           Time
       30980000    61960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54333e+03    1.81560e+04    1.25322e+04    1.04810e+03   -2.96471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43463e+03    1.04401e+05    2.79684e+05   -1.71887e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21269e+04   -1.73145e+06    3.47035e+05   -1.38441e+06   -1.17874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11451e+02   -2.11977e+02   -1.16973e+01    3.93277e-06

           Step           Time
       30985000    61970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49867e+03    1.83999e+04    1.25395e+04    1.14908e+03   -3.00891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55420e+03    1.04357e+05    2.82403e+05   -1.71801e+04   -2.15221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20370e+04   -1.72946e+06    3.48514e+05   -1.38095e+06   -1.17870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11766e+02    1.01933e+02    3.97413e-06

           Step           Time
       30990000    61980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42753e+03    1.82985e+04    1.24999e+04    1.10404e+03   -2.92069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49695e+03    1.04262e+05    2.79406e+05   -1.71316e+04   -2.14714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23029e+04   -1.72739e+06    3.46179e+05   -1.38121e+06   -1.17869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.10573e+02    2.52646e+00    3.81761e-06

           Step           Time
       30995000    61990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40869e+03    1.81292e+04    1.24472e+04    1.06877e+03   -2.83115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53197e+03    1.04812e+05    2.79688e+05   -1.71186e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20384e+04   -1.72906e+06    3.48769e+05   -1.38029e+06   -1.17874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10252e+02   -2.02589e+01    3.91382e-06

           Step           Time
       31000000    62000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69699e+03    1.78367e+04    1.24168e+04    1.05980e+03   -2.95791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45491e+03    1.04225e+05    2.78486e+05   -1.71817e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20579e+04   -1.73074e+06    3.48578e+05   -1.38216e+06   -1.17870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.11804e+02   -5.30102e+01    3.93456e-06

           Step           Time
       31005000    62010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60293e+03    1.83465e+04    1.24288e+04    1.09046e+03   -2.97073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43170e+03    1.04088e+05    2.79233e+05   -1.71669e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.72746e+06    3.48459e+05   -1.37900e+06   -1.17865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11439e+02    1.10184e+01    3.89441e-06

           Step           Time
       31010000    62020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38636e+03    1.85716e+04    1.23603e+04    1.08903e+03   -2.91023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45107e+03    1.03986e+05    2.78627e+05   -1.72114e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22448e+04   -1.72768e+06    3.49387e+05   -1.37829e+06   -1.17865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.12535e+02    6.00795e+01    3.79494e-06

           Step           Time
       31015000    62030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45496e+03    1.83557e+04    1.22087e+04    1.01945e+03   -2.91133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46839e+03    1.04011e+05    2.77922e+05   -1.72109e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20439e+04   -1.73128e+06    3.47386e+05   -1.38389e+06   -1.17856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11765e+02   -2.12525e+02   -6.91418e+01    3.81720e-06

           Step           Time
       31020000    62040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68659e+03    1.83762e+04    1.24412e+04    1.06614e+03   -2.97793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35061e+03    1.04043e+05    2.79978e+05   -1.71655e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22928e+04   -1.73136e+06    3.49873e+05   -1.38149e+06   -1.17849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13997e+02   -2.11406e+02   -2.59269e+01    3.92917e-06

           Step           Time
       31025000    62050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49212e+03    1.81975e+04    1.24462e+04    1.08940e+03   -2.88530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54836e+03    1.04231e+05    2.77775e+05   -1.71707e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22413e+04   -1.72946e+06    3.50007e+05   -1.37945e+06   -1.17851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14118e+02   -2.11534e+02   -4.09178e+01    3.96549e-06

           Step           Time
       31030000    62060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53518e+03    1.83942e+04    1.23745e+04    1.12337e+03   -2.83747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41534e+03    1.03493e+05    2.77341e+05   -1.71181e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21830e+04   -1.72810e+06    3.48268e+05   -1.37984e+06   -1.17845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.10242e+02   -1.34371e+02    3.71616e-06

           Step           Time
       31035000    62070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59628e+03    1.86879e+04    1.23618e+04    1.08935e+03   -2.92016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40698e+03    1.03914e+05    2.78692e+05   -1.71825e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22255e+04   -1.72910e+06    3.47717e+05   -1.38138e+06   -1.17840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.11825e+02   -9.56000e+00    3.87681e-06

           Step           Time
       31040000    62080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61900e+03    1.80597e+04    1.24543e+04    1.10216e+03   -2.99071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57036e+03    1.03914e+05    2.79980e+05   -1.71138e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21181e+04   -1.72960e+06    3.49266e+05   -1.38034e+06   -1.17839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.10135e+02    2.18717e+01    3.78205e-06

           Step           Time
       31045000    62090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65815e+03    1.84274e+04    1.25244e+04    1.12867e+03   -2.79935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45353e+03    1.03479e+05    2.82844e+05   -1.72266e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22434e+04   -1.73031e+06    3.49681e+05   -1.38063e+06   -1.17837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.12911e+02    1.62217e+02    3.91704e-06

           Step           Time
       31050000    62100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63065e+03    1.79946e+04    1.23031e+04    1.06074e+03   -2.86244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59844e+03    1.03817e+05    2.78360e+05   -1.71641e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19982e+04   -1.73077e+06    3.48127e+05   -1.38264e+06   -1.17837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11372e+02   -5.84480e+01    3.85375e-06

           Step           Time
       31055000    62110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61137e+03    1.81815e+04    1.24371e+04    1.13848e+03   -2.92492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61510e+03    1.04794e+05    2.81157e+05   -1.71605e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20687e+04   -1.72857e+06    3.49273e+05   -1.37930e+06   -1.17829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.11283e+02    6.56919e+01    3.88880e-06

           Step           Time
       31060000    62120.00000

Writing checkpoint, step 31060000 at Thu Dec 14 02:59:24 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54803e+03    1.82841e+04    1.23829e+04    1.09668e+03   -2.78519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47185e+03    1.03929e+05    2.81634e+05   -1.71582e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20349e+04   -1.73076e+06    3.47100e+05   -1.38366e+06   -1.17829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.11226e+02    5.57615e+01    3.96209e-06

           Step           Time
       31065000    62130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68311e+03    1.79436e+04    1.24784e+04    1.11713e+03   -2.98664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48444e+03    1.04120e+05    2.78741e+05   -1.71863e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21141e+04   -1.73078e+06    3.48629e+05   -1.38215e+06   -1.17827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11917e+02   -7.46512e+01    3.87481e-06

           Step           Time
       31070000    62140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68901e+03    1.80920e+04    1.23075e+04    1.10818e+03   -2.84393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50629e+03    1.04155e+05    2.79299e+05   -1.71999e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20113e+04   -1.73078e+06    3.50986e+05   -1.37980e+06   -1.17824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14996e+02   -2.12252e+02    1.04101e+02    3.92028e-06

           Step           Time
       31075000    62150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47770e+03    1.83053e+04    1.24725e+04    1.06271e+03   -2.76923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50253e+03    1.04216e+05    2.79321e+05   -1.71646e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20949e+04   -1.73079e+06    3.50244e+05   -1.38054e+06   -1.17823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14330e+02   -2.11385e+02    1.74851e+01    3.73148e-06

           Step           Time
       31080000    62160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38878e+03    1.80358e+04    1.22795e+04    1.01727e+03   -2.81335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48274e+03    1.04717e+05    2.76437e+05   -1.71821e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20141e+04   -1.73132e+06    3.48106e+05   -1.38322e+06   -1.17822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.11813e+02   -6.10150e+01    3.76925e-06

           Step           Time
       31085000    62170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46118e+03    1.81179e+04    1.24660e+04    1.04469e+03   -2.79210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64884e+03    1.03778e+05    2.78960e+05   -1.71886e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21492e+04   -1.72967e+06    3.46164e+05   -1.38351e+06   -1.17811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10669e+02   -2.11975e+02    1.01451e+02    3.79537e-06

           Step           Time
       31090000    62180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72344e+03    1.77749e+04    1.25521e+04    1.04835e+03   -2.80810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34450e+03    1.04361e+05    2.77701e+05   -1.72080e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19974e+04   -1.73132e+06    3.49235e+05   -1.38209e+06   -1.17814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.12453e+02   -9.84864e+01    3.88765e-06

           Step           Time
       31095000    62190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67495e+03    1.85533e+04    1.23124e+04    1.04824e+03   -2.82671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44167e+03    1.03387e+05    2.76918e+05   -1.71581e+04   -2.14541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20272e+04   -1.72903e+06    3.47731e+05   -1.38130e+06   -1.17810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.11223e+02   -1.13251e+02    3.88264e-06

           Step           Time
       31100000    62200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75185e+03    1.82290e+04    1.24565e+04    1.06179e+03   -2.83672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51985e+03    1.04665e+05    2.78495e+05   -1.71954e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19863e+04   -1.72784e+06    3.48322e+05   -1.37952e+06   -1.17806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.12141e+02   -9.80247e-01    3.89790e-06

           Step           Time
       31105000    62210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31377e+03    1.84015e+04    1.24448e+04    1.06352e+03   -2.94412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58597e+03    1.04103e+05    2.78689e+05   -1.71629e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20958e+04   -1.73045e+06    3.48194e+05   -1.38226e+06   -1.17806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.11343e+02    6.35868e+01    3.74226e-06

           Step           Time
       31110000    62220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67478e+03    1.85274e+04    1.22374e+04    1.08497e+03   -2.94246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51624e+03    1.03746e+05    2.79901e+05   -1.71492e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20066e+04   -1.72882e+06    3.47046e+05   -1.38177e+06   -1.17800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11460e+02   -2.11005e+02    3.28341e+01    3.92284e-06

           Step           Time
       31115000    62230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53012e+03    1.83534e+04    1.24978e+04    1.09556e+03   -2.85477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54435e+03    1.03912e+05    2.79870e+05   -1.71593e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21539e+04   -1.72790e+06    3.49319e+05   -1.37858e+06   -1.17798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.11253e+02    7.81890e+01    3.87192e-06

           Step           Time
       31120000    62240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48182e+03    1.81842e+04    1.22417e+04    1.05331e+03   -2.87249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49038e+03    1.04138e+05    2.78240e+05   -1.71677e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19224e+04   -1.73154e+06    3.47676e+05   -1.38386e+06   -1.17794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12026e+02   -2.11459e+02   -8.55637e+01    3.76609e-06

           Step           Time
       31125000    62250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66231e+03    1.82563e+04    1.22400e+04    1.01485e+03   -2.85780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53046e+03    1.04090e+05    2.81665e+05   -1.71902e+04   -2.15343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20196e+04   -1.73200e+06    3.50165e+05   -1.38183e+06   -1.17795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.12014e+02    1.07468e+02    3.86231e-06

           Step           Time
       31130000    62260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46990e+03    1.82331e+04    1.24789e+04    1.03159e+03   -2.93878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53937e+03    1.03912e+05    2.77689e+05   -1.71844e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19361e+04   -1.73003e+06    3.49110e+05   -1.38092e+06   -1.17788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.11872e+02   -4.87607e+01    3.88318e-06

           Step           Time
       31135000    62270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74170e+03    1.84450e+04    1.24825e+04    1.10207e+03   -2.72056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55873e+03    1.03869e+05    2.79005e+05   -1.71521e+04   -2.14554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21377e+04   -1.72607e+06    3.49592e+05   -1.37648e+06   -1.17785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.11075e+02    6.92510e+01    3.79525e-06

           Step           Time
       31140000    62280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46983e+03    1.81683e+04    1.23940e+04    1.12864e+03   -2.95897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59977e+03    1.04334e+05    2.79744e+05   -1.72036e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22573e+04   -1.72842e+06    3.48183e+05   -1.38024e+06   -1.17780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.12343e+02    1.22448e+02    3.82470e-06

           Step           Time
       31145000    62290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42492e+03    1.80059e+04    1.23368e+04    1.16272e+03   -2.78871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56598e+03    1.03848e+05    2.77162e+05   -1.72063e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20891e+04   -1.73200e+06    3.48146e+05   -1.38385e+06   -1.17782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.12411e+02   -6.12166e+01    3.86330e-06

           Step           Time
       31150000    62300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44105e+03    1.84180e+04    1.24514e+04    1.18724e+03   -2.99775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64434e+03    1.04611e+05    2.79811e+05   -1.71799e+04   -2.15276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21382e+04   -1.73223e+06    3.47791e+05   -1.38444e+06   -1.17772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12129e+02   -2.11759e+02   -3.18987e+01    3.76040e-06

           Step           Time
       31155000    62310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.94840e+03    1.83087e+04    1.26005e+04    1.02195e+03   -2.94393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47483e+03    1.04231e+05    2.82207e+05   -1.71735e+04   -2.15383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20170e+04   -1.73114e+06    3.49162e+05   -1.38198e+06   -1.17767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11603e+02    1.29877e+02    3.72965e-06

           Step           Time
       31160000    62320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92877e+03    1.82817e+04    1.23953e+04    9.56121e+02   -2.88471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41615e+03    1.03771e+05    2.77294e+05   -1.71277e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21392e+04   -1.73078e+06    3.48008e+05   -1.38277e+06   -1.17764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.10478e+02   -1.84074e+02    3.78571e-06

           Step           Time
       31165000    62330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42636e+03    1.79647e+04    1.24751e+04    1.20298e+03   -2.92775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58925e+03    1.04366e+05    2.80530e+05   -1.71790e+04   -2.15307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20082e+04   -1.73261e+06    3.49383e+05   -1.38323e+06   -1.17765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.11738e+02   -4.45559e+00    3.71843e-06

           Step           Time
       31170000    62340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42389e+03    1.84908e+04    1.23724e+04    1.03048e+03   -2.85414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44380e+03    1.04409e+05    2.77948e+05   -1.71568e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20108e+04   -1.73038e+06    3.47262e+05   -1.38312e+06   -1.17759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11654e+02   -2.11191e+02   -5.38338e+01    3.89729e-06

           Step           Time
       31175000    62350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53320e+03    1.79186e+04    1.25349e+04    1.13448e+03   -2.86286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47571e+03    1.04347e+05    2.78729e+05   -1.71879e+04   -2.15179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21361e+04   -1.73304e+06    3.49141e+05   -1.38390e+06   -1.17760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.11958e+02   -6.34058e+01    3.86373e-06

           Step           Time
       31180000    62360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62376e+03    1.82580e+04    1.23726e+04    1.12034e+03   -2.82634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54583e+03    1.04381e+05    2.79797e+05   -1.71288e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.72993e+06    3.47819e+05   -1.38211e+06   -1.17756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.10504e+02   -1.64489e+01    3.99101e-06

           Step           Time
       31185000    62370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49793e+03    1.82057e+04    1.24606e+04    1.08334e+03   -2.84725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55312e+03    1.04017e+05    2.79051e+05   -1.71374e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20956e+04   -1.73014e+06    3.46828e+05   -1.38331e+06   -1.17750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11265e+02   -2.10715e+02   -2.34149e+01    3.76653e-06

           Step           Time
       31190000    62380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74870e+03    1.84662e+04    1.23893e+04    1.05514e+03   -2.90248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55574e+03    1.04008e+05    2.78761e+05   -1.71427e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20764e+04   -1.72858e+06    3.47176e+05   -1.38141e+06   -1.17745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11577e+02   -2.10846e+02   -3.25673e-02    3.83398e-06

           Step           Time
       31195000    62390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45066e+03    1.79599e+04    1.24039e+04    1.16197e+03   -2.80433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46710e+03    1.04841e+05    2.80231e+05   -1.71599e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22977e+04   -1.73062e+06    3.49565e+05   -1.38105e+06   -1.17746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.11268e+02    4.81409e+00    3.78544e-06

           Step           Time
       31200000    62400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65604e+03    1.80800e+04    1.23298e+04    1.05316e+03   -2.85909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46483e+03    1.04037e+05    2.77421e+05   -1.71746e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72939e+06    3.49692e+05   -1.37970e+06   -1.17742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13835e+02   -2.11629e+02   -7.04799e+01    4.07939e-06

           Step           Time
       31205000    62410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44643e+03    1.83404e+04    1.25411e+04    1.12114e+03   -2.92271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45989e+03    1.04323e+05    2.76776e+05   -1.72287e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19923e+04   -1.72962e+06    3.49344e+05   -1.38028e+06   -1.17739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.12963e+02   -5.24282e+01    3.69236e-06

           Step           Time
       31210000    62420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40659e+03    1.85314e+04    1.22721e+04    1.07862e+03   -2.86064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48345e+03    1.04183e+05    2.79440e+05   -1.71498e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20844e+04   -1.73016e+06    3.48883e+05   -1.38128e+06   -1.17736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11021e+02   -1.78884e+01    3.88974e-06

           Step           Time
       31215000    62430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68423e+03    1.82378e+04    1.24784e+04    1.04234e+03   -2.88235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59651e+03    1.04231e+05    2.80854e+05   -1.71453e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20537e+04   -1.73031e+06    3.47062e+05   -1.38325e+06   -1.17730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11474e+02   -2.10909e+02    4.69012e+01    3.87622e-06

           Step           Time
       31220000    62440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54687e+03    1.79939e+04    1.22458e+04    1.10121e+03   -2.92127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58973e+03    1.04090e+05    2.79561e+05   -1.72176e+04   -2.15181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22986e+04   -1.73252e+06    3.48465e+05   -1.38406e+06   -1.17730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.12690e+02    4.66381e+01    3.84161e-06

           Step           Time
       31225000    62450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59525e+03    1.82717e+04    1.25893e+04    1.13960e+03   -2.83672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58155e+03    1.04066e+05    2.78576e+05   -1.71756e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20509e+04   -1.72881e+06    3.49530e+05   -1.37928e+06   -1.17721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.11654e+02   -4.96867e-01    3.82080e-06

           Step           Time
       31230000    62460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64449e+03    1.81128e+04    1.26366e+04    1.08142e+03   -2.97826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55197e+03    1.04182e+05    2.80249e+05   -1.71551e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21069e+04   -1.72962e+06    3.48332e+05   -1.38129e+06   -1.17717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11150e+02    3.43334e+01    3.83860e-06

           Step           Time
       31235000    62470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58479e+03    1.85665e+04    1.22973e+04    1.13184e+03   -2.91915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50455e+03    1.03882e+05    2.78715e+05   -1.71696e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22466e+04   -1.72936e+06    3.47386e+05   -1.38197e+06   -1.17712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11765e+02   -2.11506e+02   -4.30773e+01    3.80054e-06

           Step           Time
       31240000    62480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55807e+03    1.84556e+04    1.25634e+04    1.11698e+03   -2.91737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39654e+03    1.03981e+05    2.76341e+05   -1.71037e+04   -2.14496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21233e+04   -1.72844e+06    3.49048e+05   -1.37939e+06   -1.17713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.09889e+02   -1.73646e+02    3.80676e-06

           Step           Time
       31245000    62490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52321e+03    1.83570e+04    1.22323e+04    1.11175e+03   -2.84614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48060e+03    1.03935e+05    2.81160e+05   -1.71555e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21005e+04   -1.73064e+06    3.47463e+05   -1.38318e+06   -1.17706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11835e+02   -2.11161e+02    1.48875e+02    3.90525e-06

           Step           Time
       31250000    62500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55353e+03    1.84873e+04    1.24740e+04    1.20008e+03   -2.84786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40088e+03    1.04503e+05    2.78205e+05   -1.71872e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20584e+04   -1.72838e+06    3.49795e+05   -1.37858e+06   -1.17703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13927e+02   -2.11941e+02   -5.28135e+01    3.93235e-06

           Step           Time
       31255000    62510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64662e+03    1.83218e+04    1.25867e+04    1.09873e+03   -2.88449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59161e+03    1.04044e+05    2.79814e+05   -1.71847e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21195e+04   -1.72917e+06    3.50624e+05   -1.37855e+06   -1.17707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14671e+02   -2.11879e+02    6.20128e+01    3.88926e-06

           Step           Time
       31260000    62520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52717e+03    1.82770e+04    1.25757e+04    1.13344e+03   -2.85825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42817e+03    1.04485e+05    2.77596e+05   -1.71466e+04   -2.14570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21110e+04   -1.72757e+06    3.49434e+05   -1.37813e+06   -1.17705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.10940e+02   -3.69458e+01    3.81792e-06

           Step           Time
       31265000    62530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62140e+03    1.80335e+04    1.23558e+04    1.15839e+03   -2.89542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59587e+03    1.04734e+05    2.79775e+05   -1.71288e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20369e+04   -1.72894e+06    3.49346e+05   -1.37960e+06   -1.17707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.10504e+02    2.62661e+01    3.72283e-06

           Step           Time
       31270000    62540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68240e+03    1.84861e+04    1.24514e+04    1.17167e+03   -2.89440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53175e+03    1.04130e+05    2.78248e+05   -1.71400e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20936e+04   -1.72660e+06    3.49578e+05   -1.37702e+06   -1.17699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.10779e+02   -3.31405e+01    3.87970e-06

           Step           Time
       31275000    62550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44743e+03    1.83083e+04    1.24823e+04    1.11272e+03   -2.90217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56982e+03    1.04166e+05    2.80988e+05   -1.71814e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19141e+04   -1.73099e+06    3.48178e+05   -1.38281e+06   -1.17697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.11796e+02    7.75378e+01    3.83679e-06

           Step           Time
       31280000    62560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59257e+03    1.81319e+04    1.25305e+04    1.05029e+03   -2.84006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45305e+03    1.03698e+05    2.80031e+05   -1.71341e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21529e+04   -1.73150e+06    3.47462e+05   -1.38404e+06   -1.17693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11833e+02   -2.10635e+02   -4.63190e+01    3.74270e-06

           Step           Time
       31285000    62570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57984e+03    1.85506e+04    1.22412e+04    1.12666e+03   -2.95570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51911e+03    1.03515e+05    2.78838e+05   -1.72054e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20604e+04   -1.73269e+06    3.48823e+05   -1.38387e+06   -1.17688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.12388e+02   -4.45069e+01    3.75050e-06

           Step           Time
       31290000    62580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46608e+03    1.86094e+04    1.22113e+04    1.13202e+03   -2.89873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61689e+03    1.03663e+05    2.80190e+05   -1.71757e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20437e+04   -1.73160e+06    3.49664e+05   -1.38194e+06   -1.17684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.11656e+02    4.47338e+01    3.74886e-06

           Step           Time
       31295000    62590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43005e+03    1.85341e+04    1.24728e+04    1.05386e+03   -2.86233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56269e+03    1.04104e+05    2.79483e+05   -1.71612e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20798e+04   -1.73013e+06    3.50980e+05   -1.37915e+06   -1.17683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14991e+02   -2.11300e+02    6.98984e+01    3.82093e-06

           Step           Time
       31300000    62600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72656e+03    1.83611e+04    1.23005e+04    1.07042e+03   -2.82179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46473e+03    1.03662e+05    2.77759e+05   -1.71924e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19736e+04   -1.73279e+06    3.47926e+05   -1.38486e+06   -1.17679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.12068e+02   -6.53564e+01    3.72843e-06

           Step           Time
       31305000    62610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54576e+03    1.83966e+04    1.22758e+04    1.10956e+03   -2.83201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65688e+03    1.04013e+05    2.80051e+05   -1.71629e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22003e+04   -1.73081e+06    3.50199e+05   -1.38061e+06   -1.17677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14290e+02   -2.11341e+02    3.59117e+01    3.71262e-06

           Step           Time
       31310000    62620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46601e+03    1.85555e+04    1.24184e+04    1.07874e+03   -2.67875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41251e+03    1.03411e+05    2.79124e+05   -1.71221e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21802e+04   -1.72907e+06    3.47995e+05   -1.38108e+06   -1.17671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.10339e+02   -3.69391e+01    3.81101e-06

           Step           Time
       31315000    62630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40886e+03    1.79377e+04    1.22380e+04    1.11680e+03   -2.87735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55217e+03    1.04018e+05    2.80221e+05   -1.71600e+04   -2.15302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19518e+04   -1.73361e+06    3.49632e+05   -1.38398e+06   -1.17673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.11271e+02    9.13569e+00    3.87352e-06

           Step           Time
       31320000    62640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40815e+03    1.81542e+04    1.24080e+04    1.19260e+03   -2.85449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52712e+03    1.03921e+05    2.79193e+05   -1.71540e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19395e+04   -1.73240e+06    3.49840e+05   -1.38256e+06   -1.17673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13968e+02   -2.11124e+02   -6.21565e+00    3.88816e-06

           Step           Time
       31325000    62650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61824e+03    1.81251e+04    1.25048e+04    1.12763e+03   -2.86573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43866e+03    1.03916e+05    2.79601e+05   -1.71558e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23167e+04   -1.73108e+06    3.47790e+05   -1.38329e+06   -1.17662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.11166e+02   -3.47311e+00    3.84919e-06

           Step           Time
       31330000    62660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64519e+03    1.86162e+04    1.23670e+04    1.12193e+03   -2.89055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50951e+03    1.03869e+05    2.78572e+05   -1.71708e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20521e+04   -1.73001e+06    3.48265e+05   -1.38175e+06   -1.17656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11535e+02    2.87872e-01    3.72337e-06

           Step           Time
       31335000    62670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41874e+03    1.81334e+04    1.24344e+04    1.01986e+03   -2.91266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53513e+03    1.03847e+05    2.79169e+05   -1.71160e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20937e+04   -1.72884e+06    3.47979e+05   -1.38086e+06   -1.17658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10189e+02    8.96666e+00    3.71606e-06

           Step           Time
       31340000    62680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40896e+03    1.81981e+04    1.24670e+04    1.14267e+03   -2.86077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64215e+03    1.03799e+05    2.81245e+05   -1.71843e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21960e+04   -1.72961e+06    3.48545e+05   -1.38107e+06   -1.17654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11869e+02    1.59022e+02    3.89615e-06

           Step           Time
       31345000    62690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71767e+03    1.82281e+04    1.24965e+04    1.10520e+03   -2.86713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47243e+03    1.03695e+05    2.77700e+05   -1.71298e+04   -2.14496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22753e+04   -1.72727e+06    3.48002e+05   -1.37927e+06   -1.17653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.10527e+02   -5.46944e+01    3.67385e-06

           Step           Time
       31350000    62700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86360e+03    1.79383e+04    1.25121e+04    1.12883e+03   -2.93304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50501e+03    1.03772e+05    2.76170e+05   -1.71412e+04   -2.14462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21979e+04   -1.72861e+06    3.45129e+05   -1.38348e+06   -1.17646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.10808e+02   -1.42592e+02    3.87389e-06

           Step           Time
       31355000    62710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25495e+03    1.82410e+04    1.24539e+04    1.21658e+03   -2.96620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53283e+03    1.04293e+05    2.80756e+05   -1.71835e+04   -2.15286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20336e+04   -1.73223e+06    3.47629e+05   -1.38460e+06   -1.17645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.11849e+02    6.79832e+01    3.80227e-06

           Step           Time
       31360000    62720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64684e+03    1.83076e+04    1.25460e+04    1.07108e+03   -3.01855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54112e+03    1.04269e+05    2.78528e+05   -1.71354e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20847e+04   -1.72851e+06    3.49245e+05   -1.37927e+06   -1.17642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.10666e+02   -8.27107e+01    3.80509e-06

           Step           Time
       31365000    62730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62144e+03    1.80404e+04    1.24174e+04    1.16193e+03   -2.93734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48615e+03    1.04008e+05    2.77452e+05   -1.71749e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20330e+04   -1.73143e+06    3.47765e+05   -1.38367e+06   -1.17642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12105e+02   -2.11638e+02   -1.29854e+02    3.81947e-06

           Step           Time
       31370000    62740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50763e+03    1.80912e+04    1.26063e+04    1.03280e+03   -2.99909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57586e+03    1.03947e+05    2.77838e+05   -1.72043e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20128e+04   -1.73079e+06    3.48239e+05   -1.38255e+06   -1.17636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.12362e+02   -3.57360e+00    3.78750e-06

           Step           Time
       31375000    62750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61499e+03    1.83852e+04    1.22889e+04    1.04826e+03   -3.00664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37576e+03    1.04816e+05    2.77465e+05   -1.71948e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18926e+04   -1.73012e+06    3.50977e+05   -1.37914e+06   -1.17634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14988e+02   -2.12128e+02   -7.44718e+01    3.71768e-06

           Step           Time
       31380000    62760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43384e+03    1.84110e+04    1.24723e+04    1.05408e+03   -2.99525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50215e+03    1.04340e+05    2.78651e+05   -1.72239e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21948e+04   -1.73169e+06    3.47985e+05   -1.38371e+06   -1.17627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.12845e+02    5.08420e+01    3.82004e-06

           Step           Time
       31385000    62770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51509e+03    1.81795e+04    1.23044e+04    1.00484e+03   -3.06460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48276e+03    1.04401e+05    2.82010e+05   -1.71612e+04   -2.15346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21567e+04   -1.73163e+06    3.47741e+05   -1.38389e+06   -1.17624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12084e+02   -2.11299e+02    9.28441e+01    3.68471e-06

           Step           Time
       31390000    62780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71373e+03    1.80891e+04    1.23633e+04    1.09286e+03   -2.96158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59540e+03    1.04384e+05    2.80723e+05   -1.71663e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21524e+04   -1.72807e+06    3.47157e+05   -1.38091e+06   -1.17616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11560e+02   -2.11426e+02    1.03941e+02    3.73666e-06

           Step           Time
       31395000    62790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37554e+03    1.82870e+04    1.24219e+04    1.17584e+03   -2.89705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45758e+03    1.04271e+05    2.79614e+05   -1.71790e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21291e+04   -1.73143e+06    3.50113e+05   -1.38132e+06   -1.17621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14213e+02   -2.11738e+02    1.69965e+01    3.74559e-06

           Step           Time
       31400000    62800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58928e+03    1.76637e+04    1.24659e+04    1.15055e+03   -2.89076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41042e+03    1.04500e+05    2.79203e+05   -1.71822e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19853e+04   -1.73276e+06    3.48061e+05   -1.38470e+06   -1.17616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.11816e+02   -3.73335e+01    3.65043e-06

           Step           Time
       31405000    62810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68168e+03    1.84700e+04    1.23174e+04    1.07880e+03   -3.00309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61841e+03    1.03988e+05    2.80900e+05   -1.71814e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22485e+04   -1.72898e+06    3.49753e+05   -1.37923e+06   -1.17611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.11796e+02    1.29530e+02    3.81725e-06

           Step           Time
       31410000    62820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65783e+03    1.80454e+04    1.23652e+04    1.05021e+03   -2.92402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54822e+03    1.04314e+05    2.82683e+05   -1.71775e+04   -2.15379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.73120e+06    3.47337e+05   -1.38386e+06   -1.17609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.11702e+02    1.17196e+02    3.82881e-06

           Step           Time
       31415000    62830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56877e+03    1.81894e+04    1.24451e+04    1.03968e+03   -2.87382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57634e+03    1.03958e+05    2.79513e+05   -1.71634e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20818e+04   -1.73082e+06    3.51185e+05   -1.37963e+06   -1.17606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15175e+02   -2.11354e+02    3.61282e+01    3.89164e-06

           Step           Time
       31420000    62840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38505e+03    1.83151e+04    1.25173e+04    1.16675e+03   -2.94270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49961e+03    1.03926e+05    2.79072e+05   -1.71092e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19393e+04   -1.73054e+06    3.46959e+05   -1.38358e+06   -1.17601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11382e+02   -2.10024e+02   -1.21084e+01    3.69189e-06

           Step           Time
       31425000    62850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34162e+03    1.83815e+04    1.23589e+04    1.00350e+03   -2.86835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50904e+03    1.04150e+05    2.80187e+05   -1.71681e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20488e+04   -1.73127e+06    3.47946e+05   -1.38332e+06   -1.17600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12268e+02   -2.11470e+02    6.37071e+01    3.79801e-06

           Step           Time
       31430000    62860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41991e+03    1.84056e+04    1.24157e+04    1.04362e+03   -2.87992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40001e+03    1.04299e+05    2.77937e+05   -1.71859e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21545e+04   -1.72955e+06    3.48963e+05   -1.38059e+06   -1.17595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11907e+02   -7.44113e+01    3.76709e-06

           Step           Time
       31435000    62870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45857e+03    1.81316e+04    1.25435e+04    1.06561e+03   -2.81791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61871e+03    1.04374e+05    2.80672e+05   -1.71651e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19116e+04   -1.73069e+06    3.49798e+05   -1.38089e+06   -1.17591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.11396e+02    6.31870e+01    3.91747e-06

           Step           Time
       31440000    62880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60175e+03    1.82690e+04    1.24878e+04    1.04269e+03   -2.88154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41917e+03    1.03907e+05    2.80922e+05   -1.71833e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19017e+04   -1.73154e+06    3.48988e+05   -1.38255e+06   -1.17591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11844e+02    5.09686e+01    3.71865e-06

           Step           Time
       31445000    62890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53379e+03    1.81744e+04    1.22803e+04    1.01701e+03   -2.85901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49130e+03    1.03829e+05    2.81601e+05   -1.71764e+04   -2.15467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19258e+04   -1.73386e+06    3.47312e+05   -1.38655e+06   -1.17582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11699e+02   -2.11673e+02    4.46847e+01    3.71696e-06

           Step           Time
       31450000    62900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48751e+03    1.81007e+04    1.24832e+04    1.09647e+03   -2.86373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58846e+03    1.04129e+05    2.77962e+05   -1.71893e+04   -2.14564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21870e+04   -1.72766e+06    3.49004e+05   -1.37866e+06   -1.17584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11993e+02    2.29441e+01    3.83120e-06

           Step           Time
       31455000    62910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40775e+03    1.82331e+04    1.24525e+04    1.11170e+03   -2.82423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47317e+03    1.03773e+05    2.79949e+05   -1.71789e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20444e+04   -1.73167e+06    3.47121e+05   -1.38454e+06   -1.17584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11528e+02   -2.11735e+02   -6.85574e+00    3.55348e-06

           Step           Time
       31460000    62920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77925e+03    1.83998e+04    1.24050e+04    1.15754e+03   -2.96315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54063e+03    1.03405e+05    2.77233e+05   -1.71313e+04   -2.14526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.72841e+06    3.49115e+05   -1.37929e+06   -1.17580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.10566e+02   -1.07185e+02    3.77938e-06

           Step           Time
       31465000    62930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51596e+03    1.80832e+04    1.22570e+04    1.05710e+03   -2.87369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43745e+03    1.04165e+05    2.79042e+05   -1.71618e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19169e+04   -1.73227e+06    3.47418e+05   -1.38485e+06   -1.17579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11794e+02   -2.11316e+02   -2.90126e+01    3.79092e-06

           Step           Time
       31470000    62940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57899e+03    1.80115e+04    1.24124e+04    1.06496e+03   -2.82526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59344e+03    1.03745e+05    2.79669e+05   -1.71876e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19536e+04   -1.73082e+06    3.48371e+05   -1.38245e+06   -1.17574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11950e+02    8.12065e+01    3.85980e-06

           Step           Time
       31475000    62950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51171e+03    1.81171e+04    1.23314e+04    1.09895e+03   -2.87868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43200e+03    1.04101e+05    2.79808e+05   -1.71440e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20971e+04   -1.72754e+06    3.47275e+05   -1.38026e+06   -1.17570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.10878e+02    6.78646e+01    3.90352e-06

           Step           Time
       31480000    62960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79800e+03    1.84341e+04    1.25096e+04    1.02670e+03   -2.88103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44167e+03    1.04161e+05    2.77187e+05   -1.71495e+04   -2.14546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21422e+04   -1.72779e+06    3.47690e+05   -1.38010e+06   -1.17566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.11011e+02   -1.40685e+02    3.77977e-06

           Step           Time
       31485000    62970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36959e+03    1.84624e+04    1.26358e+04    1.05360e+03   -2.80050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39053e+03    1.03853e+05    2.78923e+05   -1.71291e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21455e+04   -1.73058e+06    3.49668e+05   -1.38092e+06   -1.17572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13813e+02   -2.10512e+02   -1.31368e+02    3.96825e-06

           Step           Time
       31490000    62980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60826e+03    1.81631e+04    1.23436e+04    1.10397e+03   -2.77379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60075e+03    1.03766e+05    2.79460e+05   -1.71851e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21596e+04   -1.73157e+06    3.48486e+05   -1.38309e+06   -1.17563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11887e+02    4.98470e+00    3.85852e-06

           Step           Time
       31495000    62990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50280e+03    1.85433e+04    1.26452e+04    1.09253e+03   -2.83884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55868e+03    1.03872e+05    2.78285e+05   -1.71621e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21096e+04   -1.72736e+06    3.49256e+05   -1.37811e+06   -1.17562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.11321e+02    3.66182e+01    3.90740e-06

           Step           Time
       31500000    63000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43415e+03    1.79698e+04    1.24609e+04    1.09448e+03   -2.77423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57426e+03    1.03943e+05    2.77041e+05   -1.72048e+04   -2.14603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20924e+04   -1.72940e+06    3.49030e+05   -1.38037e+06   -1.17563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.12373e+02   -5.05182e+01    4.10141e-06

           Step           Time
       31505000    63010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65474e+03    1.86087e+04    1.24935e+04    1.12209e+03   -2.98712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51263e+03    1.04118e+05    2.78218e+05   -1.71653e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20999e+04   -1.72772e+06    3.48936e+05   -1.37878e+06   -1.17555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11401e+02   -2.58654e+01    3.80703e-06

           Step           Time
       31510000    63020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67425e+03    1.84549e+04    1.25395e+04    1.06222e+03   -2.82417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39975e+03    1.03951e+05    2.81494e+05   -1.72054e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21057e+04   -1.73015e+06    3.47677e+05   -1.38247e+06   -1.17550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.12389e+02    7.90601e+01    3.76059e-06

           Step           Time
       31515000    63030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77505e+03    1.80442e+04    1.24857e+04    1.16114e+03   -2.91520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50038e+03    1.04297e+05    2.81046e+05   -1.71493e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19867e+04   -1.72945e+06    3.49823e+05   -1.37963e+06   -1.17550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.11007e+02    7.90734e+01    3.99592e-06

           Step           Time
       31520000    63040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68921e+03    1.81237e+04    1.27986e+04    1.04654e+03   -3.08595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48230e+03    1.04201e+05    2.80716e+05   -1.72138e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19622e+04   -1.72891e+06    3.49347e+05   -1.37956e+06   -1.17545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.12596e+02    1.48548e+02    3.66134e-06

           Step           Time
       31525000    63050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60938e+03    1.83854e+04    1.26973e+04    1.08845e+03   -2.99744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39043e+03    1.03642e+05    2.77429e+05   -1.71065e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19927e+04   -1.73073e+06    3.49617e+05   -1.38112e+06   -1.17544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.09958e+02   -1.19218e+02    3.82275e-06

           Step           Time
       31530000    63060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82818e+03    1.84308e+04    1.23053e+04    1.09777e+03   -2.87927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53109e+03    1.03788e+05    2.79622e+05   -1.72218e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20879e+04   -1.73132e+06    3.48660e+05   -1.38266e+06   -1.17536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.12793e+02    4.30347e+01    3.77116e-06

           Step           Time
       31535000    63070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43864e+03    1.77591e+04    1.25223e+04    1.14542e+03   -2.71392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65273e+03    1.03775e+05    2.80471e+05   -1.71679e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20121e+04   -1.73165e+06    3.47338e+05   -1.38431e+06   -1.17534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.11465e+02    5.92779e+01    3.70927e-06

           Step           Time
       31540000    63080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61931e+03    1.83446e+04    1.26977e+04    1.05021e+03   -2.88323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58219e+03    1.03734e+05    2.79012e+05   -1.71338e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21997e+04   -1.72737e+06    3.49926e+05   -1.37745e+06   -1.17531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14045e+02   -2.10626e+02    3.13107e+01    3.86428e-06

           Step           Time
       31545000    63090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41244e+03    1.81201e+04    1.25114e+04    9.57796e+02   -2.94660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57070e+03    1.03986e+05    2.84101e+05   -1.71900e+04   -2.15795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20984e+04   -1.73433e+06    3.47505e+05   -1.38682e+06   -1.17525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11873e+02   -2.12008e+02    1.15214e+02    3.75296e-06

           Step           Time
       31550000    63100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55815e+03    1.82332e+04    1.23807e+04    1.09887e+03   -2.89899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63430e+03    1.04407e+05    2.77779e+05   -1.71554e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21243e+04   -1.72752e+06    3.47263e+05   -1.38026e+06   -1.17523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11655e+02   -2.11157e+02   -2.39306e+01    3.90470e-06

           Step           Time
       31555000    63110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46663e+03    1.85046e+04    1.23640e+04    1.08760e+03   -3.00357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52595e+03    1.03992e+05    2.75902e+05   -1.71022e+04   -2.14181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20100e+04   -1.72606e+06    3.49485e+05   -1.37658e+06   -1.17522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.09851e+02   -1.49028e+02    4.05556e-06

           Step           Time
       31560000    63120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29225e+03    1.81427e+04    1.24279e+04    1.11764e+03   -2.99274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49288e+03    1.04082e+05    2.77779e+05   -1.71551e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20784e+04   -1.73164e+06    3.47901e+05   -1.38374e+06   -1.17521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.11149e+02   -7.90094e+01    3.72754e-06

           Step           Time
       31565000    63130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69872e+03    1.82500e+04    1.24096e+04    1.07957e+03   -2.85818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45518e+03    1.03898e+05    2.76297e+05   -1.71187e+04   -2.14066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21373e+04   -1.72441e+06    3.48540e+05   -1.37588e+06   -1.17518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.10257e+02   -1.04595e+02    3.85454e-06

           Step           Time
       31570000    63140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32622e+03    1.82400e+04    1.24563e+04    1.09602e+03   -2.87644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55895e+03    1.04140e+05    2.79442e+05   -1.71525e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21026e+04   -1.73054e+06    3.48171e+05   -1.38237e+06   -1.17519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11086e+02    1.71046e+01    3.58154e-06

           Step           Time
       31575000    63150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64066e+03    1.77891e+04    1.26317e+04    1.08077e+03   -2.85253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46175e+03    1.04025e+05    2.78590e+05   -1.72116e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20828e+04   -1.73091e+06    3.48308e+05   -1.38260e+06   -1.17511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.12541e+02   -5.98058e+01    3.53250e-06

           Step           Time
       31580000    63160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64447e+03    1.83967e+04    1.23568e+04    1.05948e+03   -2.97544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39989e+03    1.04279e+05    2.78022e+05   -1.71336e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21290e+04   -1.73174e+06    3.50142e+05   -1.38159e+06   -1.17511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14239e+02   -2.10621e+02   -1.33297e+02    3.86374e-06

           Step           Time
       31585000    63170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33576e+03    1.83889e+04    1.24691e+04    1.07142e+03   -2.90015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49854e+03    1.03989e+05    2.78929e+05   -1.71898e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20929e+04   -1.73161e+06    3.48165e+05   -1.38344e+06   -1.17508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.12004e+02   -4.69171e+00    3.82433e-06

           Step           Time
       31590000    63180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53346e+03    1.84115e+04    1.23815e+04    1.13066e+03   -2.81542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38744e+03    1.04089e+05    2.77468e+05   -1.71230e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21964e+04   -1.72862e+06    3.48631e+05   -1.37999e+06   -1.17503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10360e+02   -1.18510e+02    3.72247e-06

           Step           Time
       31595000    63190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38803e+03    1.83764e+04    1.23573e+04    1.04901e+03   -2.93439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56916e+03    1.03754e+05    2.77860e+05   -1.71772e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19400e+04   -1.73075e+06    3.50500e+05   -1.38024e+06   -1.17503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14561e+02   -2.11693e+02   -6.01010e+01    3.73718e-06

           Step           Time
       31600000    63200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36294e+03    1.82680e+04    1.23562e+04    1.11026e+03   -2.91535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58009e+03    1.03925e+05    2.79557e+05   -1.71577e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22328e+04   -1.72924e+06    3.47911e+05   -1.38133e+06   -1.17495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.11214e+02    3.11096e+01    3.69863e-06

           Step           Time
       31605000    63210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59309e+03    1.81295e+04    1.24422e+04    1.05541e+03   -2.89656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50174e+03    1.04283e+05    2.78995e+05   -1.71705e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21395e+04   -1.72876e+06    3.46262e+05   -1.38249e+06   -1.17490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10756e+02   -2.11530e+02    1.38571e+01    3.83001e-06

           Step           Time
       31610000    63220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40784e+03    1.81756e+04    1.25271e+04    1.12202e+03   -2.89473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54311e+03    1.04103e+05    2.78394e+05   -1.71738e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20122e+04   -1.73144e+06    3.47146e+05   -1.38429e+06   -1.17489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11550e+02   -2.11610e+02   -1.53516e+01    3.76239e-06

           Step           Time
       31615000    63230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57230e+03    1.83183e+04    1.23626e+04    1.13595e+03   -2.79536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52349e+03    1.04043e+05    2.78939e+05   -1.71539e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.73074e+06    3.48276e+05   -1.38246e+06   -1.17483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11120e+02   -1.03891e+02    3.99310e-06

           Step           Time
       31620000    63240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76867e+03    1.81677e+04    1.24166e+04    1.06372e+03   -2.86645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42026e+03    1.03962e+05    2.78576e+05   -1.71421e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20524e+04   -1.73012e+06    3.49530e+05   -1.38059e+06   -1.17485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.10830e+02   -6.78332e+01    3.74049e-06

           Step           Time
       31625000    63250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41374e+03    1.82739e+04    1.24251e+04    1.07233e+03   -2.86385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46002e+03    1.03848e+05    2.79448e+05   -1.71656e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23399e+04   -1.73039e+06    3.49919e+05   -1.38047e+06   -1.17483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.11408e+02   -4.54386e+01    3.81634e-06

           Step           Time
       31630000    63260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29990e+03    1.87202e+04    1.25218e+04    1.08743e+03   -2.80412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50780e+03    1.04057e+05    2.78537e+05   -1.71984e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20008e+04   -1.73007e+06    3.49184e+05   -1.38089e+06   -1.17478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.12216e+02    3.57675e+01    3.83536e-06

           Step           Time
       31635000    63270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66338e+03    1.83762e+04    1.23932e+04    1.12025e+03   -2.90309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46650e+03    1.03944e+05    2.79700e+05   -1.71799e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19651e+04   -1.73168e+06    3.50583e+05   -1.38110e+06   -1.17475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14634e+02   -2.11760e+02    2.78633e+00    3.82727e-06

           Step           Time
       31640000    63280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73589e+03    1.80789e+04    1.24522e+04    1.14802e+03   -2.79024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41550e+03    1.03700e+05    2.78754e+05   -1.71829e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20663e+04   -1.73148e+06    3.49452e+05   -1.38203e+06   -1.17470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11834e+02   -1.57083e+01    3.80423e-06

           Step           Time
       31645000    63290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55931e+03    1.84127e+04    1.24864e+04    9.99780e+02   -2.77551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43188e+03    1.03149e+05    2.80664e+05   -1.71809e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22048e+04   -1.73052e+06    3.48998e+05   -1.38153e+06   -1.17463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.11785e+02    9.29930e+01    3.86834e-06

           Step           Time
       31650000    63300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62198e+03    1.82262e+04    1.23695e+04    1.10107e+03   -2.86801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49267e+03    1.03953e+05    2.79539e+05   -1.71601e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.73121e+06    3.48307e+05   -1.38290e+06   -1.17461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.11273e+02   -2.72045e+01    3.74933e-06

           Step           Time
       31655000    63310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59478e+03    1.82647e+04    1.25304e+04    1.05122e+03   -2.95569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60144e+03    1.03820e+05    2.80983e+05   -1.71584e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20642e+04   -1.72839e+06    3.48527e+05   -1.37986e+06   -1.17458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11232e+02    4.91339e+01    3.77018e-06

           Step           Time
       31660000    63320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49483e+03    1.85475e+04    1.24893e+04    1.05071e+03   -2.88177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45783e+03    1.04266e+05    2.79938e+05   -1.71869e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21165e+04   -1.73006e+06    3.49483e+05   -1.38057e+06   -1.17455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.11933e+02    4.47017e+01    3.89805e-06

           Step           Time
       31665000    63330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47666e+03    1.82659e+04    1.25611e+04    1.05791e+03   -2.91684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40571e+03    1.04093e+05    2.80631e+05   -1.71481e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21918e+04   -1.72826e+06    3.49275e+05   -1.37898e+06   -1.17452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10977e+02    4.53935e+01    3.80521e-06

           Step           Time
       31670000    63340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74970e+03    1.82487e+04    1.24394e+04    1.10531e+03   -2.85871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52763e+03    1.03946e+05    2.77534e+05   -1.71557e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20266e+04   -1.73012e+06    3.49495e+05   -1.38062e+06   -1.17450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.11165e+02   -8.65857e+01    4.04167e-06

           Step           Time
       31675000    63350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79246e+03    1.80391e+04    1.23795e+04    1.17843e+03   -2.90869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42732e+03    1.03962e+05    2.79641e+05   -1.71243e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21653e+04   -1.73050e+06    3.47681e+05   -1.38282e+06   -1.17447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.10393e+02   -9.46077e+01    3.84027e-06

           Step           Time
       31680000    63360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28149e+03    1.79089e+04    1.25846e+04    1.01549e+03   -2.85892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48043e+03    1.04428e+05    2.74716e+05   -1.71393e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21786e+04   -1.73145e+06    3.48259e+05   -1.38319e+06   -1.17448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10762e+02   -1.89985e+02    3.96439e-06

           Step           Time
       31685000    63370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63757e+03    1.82537e+04    1.24635e+04    1.04838e+03   -2.93304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49897e+03    1.04027e+05    2.78471e+05   -1.71628e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20188e+04   -1.72971e+06    3.49330e+05   -1.38037e+06   -1.17443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11340e+02   -7.60791e+01    3.81193e-06

           Step           Time
       31690000    63380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60115e+03    1.83660e+04    1.24481e+04    1.09007e+03   -2.92754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49439e+03    1.04083e+05    2.80783e+05   -1.71583e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20551e+04   -1.73073e+06    3.48933e+05   -1.38179e+06   -1.17436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.11229e+02    5.36715e+01    4.00689e-06

           Step           Time
       31695000    63390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68069e+03    1.81117e+04    1.23864e+04    1.10631e+03   -2.85832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50883e+03    1.04065e+05    2.79242e+05   -1.71504e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22955e+04   -1.73046e+06    3.47333e+05   -1.38312e+06   -1.17431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11718e+02   -2.11034e+02   -1.74843e+01    3.96011e-06

           Step           Time
       31700000    63400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50571e+03    1.85207e+04    1.23734e+04    9.91102e+02   -2.94614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51111e+03    1.03975e+05    2.81194e+05   -1.71769e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20297e+04   -1.73042e+06    3.49296e+05   -1.38113e+06   -1.17430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.11687e+02    6.21101e+01    3.79221e-06

           Step           Time
       31705000    63410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51518e+03    1.82071e+04    1.25096e+04    1.14037e+03   -2.87747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50017e+03    1.03976e+05    2.78476e+05   -1.71573e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23908e+04   -1.72959e+06    3.49150e+05   -1.38044e+06   -1.17430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11203e+02    6.75594e+00    3.78572e-06

           Step           Time
       31710000    63420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69147e+03    1.82085e+04    1.26131e+04    1.05789e+03   -2.93163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46312e+03    1.04062e+05    2.81679e+05   -1.71897e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20632e+04   -1.73092e+06    3.48033e+05   -1.38289e+06   -1.17428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.12001e+02    7.03439e+01    3.80264e-06

           Step           Time
       31715000    63430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56258e+03    1.81967e+04    1.24201e+04    1.10136e+03   -2.92693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43742e+03    1.04316e+05    2.78701e+05   -1.71475e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21761e+04   -1.72997e+06    3.49214e+05   -1.38075e+06   -1.17427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.10963e+02   -3.91761e+01    3.69335e-06

           Step           Time
       31720000    63440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44655e+03    1.82217e+04    1.23947e+04    1.10533e+03   -2.97577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61628e+03    1.04232e+05    2.80230e+05   -1.71811e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19279e+04   -1.73170e+06    3.49799e+05   -1.38190e+06   -1.17419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.11789e+02    4.82315e+01    3.88279e-06

           Step           Time
       31725000    63450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67579e+03    1.79959e+04    1.26098e+04    1.12878e+03   -2.98001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52861e+03    1.03961e+05    2.80526e+05   -1.71991e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.73117e+06    3.49678e+05   -1.38149e+06   -1.17419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13823e+02   -2.12232e+02    6.32199e+01    3.83343e-06

           Step           Time
       31730000    63460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68838e+03    1.80245e+04    1.23783e+04    9.83326e+02   -2.81902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61432e+03    1.03697e+05    2.76766e+05   -1.71593e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23376e+04   -1.73011e+06    3.49830e+05   -1.38028e+06   -1.17417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.11252e+02   -6.35531e+01    3.78614e-06

Writing checkpoint, step 31734400 at Thu Dec 14 03:14:24 2023


           Step           Time
       31735000    63470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46538e+03    1.83316e+04    1.25009e+04    1.09669e+03   -2.98359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53418e+03    1.03996e+05    2.78360e+05   -1.71812e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21113e+04   -1.73001e+06    3.48756e+05   -1.38126e+06   -1.17414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11793e+02   -2.58409e+01    3.95595e-06

           Step           Time
       31740000    63480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49279e+03    1.83484e+04    1.22514e+04    1.07397e+03   -2.91561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51350e+03    1.04171e+05    2.83030e+05   -1.71675e+04   -2.15438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22129e+04   -1.73137e+06    3.49502e+05   -1.38187e+06   -1.17411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.11455e+02    1.58610e+02    3.86888e-06

           Step           Time
       31745000    63490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34621e+03    1.82560e+04    1.23906e+04    1.10068e+03   -2.93545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64361e+03    1.04081e+05    2.80449e+05   -1.72127e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20781e+04   -1.73149e+06    3.48558e+05   -1.38293e+06   -1.17409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.12568e+02    1.39773e+02    3.84980e-06

           Step           Time
       31750000    63500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37523e+03    1.82893e+04    1.24969e+04    1.18675e+03   -2.92730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53598e+03    1.04007e+05    2.80138e+05   -1.72258e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20250e+04   -1.73155e+06    3.49878e+05   -1.38168e+06   -1.17408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.12892e+02    1.65299e+02    3.92938e-06

           Step           Time
       31755000    63510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39298e+03    1.83060e+04    1.22508e+04    1.05402e+03   -2.90573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48166e+03    1.04299e+05    2.78658e+05   -1.71947e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22430e+04   -1.73052e+06    3.49257e+05   -1.38126e+06   -1.17402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.12124e+02    5.11946e+01    3.97342e-06

           Step           Time
       31760000    63520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67489e+03    1.85444e+04    1.23452e+04    1.08086e+03   -2.90586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40540e+03    1.03716e+05    2.79372e+05   -1.71721e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21111e+04   -1.72802e+06    3.48627e+05   -1.37939e+06   -1.17396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11568e+02   -1.46163e+01    3.92057e-06

           Step           Time
       31765000    63530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38002e+03    1.83193e+04    1.25418e+04    1.10516e+03   -2.79898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52244e+03    1.03873e+05    2.79547e+05   -1.71747e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21931e+04   -1.72912e+06    3.47396e+05   -1.38172e+06   -1.17393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11775e+02   -2.11633e+02    7.45387e+01    3.76924e-06

           Step           Time
       31770000    63540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62348e+03    1.88507e+04    1.22840e+04    1.14174e+03   -3.04435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50491e+03    1.03600e+05    2.79354e+05   -1.71835e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21013e+04   -1.73048e+06    3.49366e+05   -1.38112e+06   -1.17388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.11848e+02    4.83176e+01    3.77548e-06

           Step           Time
       31775000    63550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40962e+03    1.87641e+04    1.22518e+04    1.08780e+03   -2.97912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51989e+03    1.03650e+05    2.78905e+05   -1.71574e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20714e+04   -1.72946e+06    3.48667e+05   -1.38079e+06   -1.17390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11207e+02   -2.21819e+01    3.80517e-06

           Step           Time
       31780000    63560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41950e+03    1.86503e+04    1.21711e+04    1.07354e+03   -2.89005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45666e+03    1.03371e+05    2.75603e+05   -1.71616e+04   -2.14371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22675e+04   -1.72875e+06    3.48814e+05   -1.37993e+06   -1.17387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.11311e+02   -1.12000e+02    3.93849e-06

           Step           Time
       31785000    63570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89077e+03    1.82142e+04    1.24425e+04    1.11283e+03   -2.85520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49940e+03    1.03821e+05    2.81004e+05   -1.71553e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22550e+04   -1.72914e+06    3.49475e+05   -1.37967e+06   -1.17384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11155e+02    1.52516e+01    3.78252e-06

           Step           Time
       31790000    63580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69627e+03    1.80327e+04    1.21975e+04    1.08092e+03   -2.79571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60748e+03    1.03936e+05    2.81107e+05   -1.72006e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18291e+04   -1.73046e+06    3.49016e+05   -1.38144e+06   -1.17381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.12270e+02    1.33457e+02    3.83227e-06

           Step           Time
       31795000    63590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43786e+03    1.83825e+04    1.23492e+04    1.07140e+03   -2.85256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48231e+03    1.03361e+05    2.82093e+05   -1.72031e+04   -2.15349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19525e+04   -1.73242e+06    3.49089e+05   -1.38333e+06   -1.17377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.12333e+02    2.01972e+02    3.76644e-06

           Step           Time
       31800000    63600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51771e+03    1.83523e+04    1.23811e+04    1.09046e+03   -2.88287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47834e+03    1.03591e+05    2.82927e+05   -1.72055e+04   -2.15558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19725e+04   -1.73336e+06    3.48482e+05   -1.38488e+06   -1.17375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.12392e+02    1.10397e+02    3.96978e-06

           Step           Time
       31805000    63610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70280e+03    1.83996e+04    1.23350e+04    1.05916e+03   -2.90777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61368e+03    1.03502e+05    2.77617e+05   -1.71262e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.72923e+06    3.48620e+05   -1.38061e+06   -1.17367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.10440e+02   -1.09407e+02    3.73561e-06

           Step           Time
       31810000    63620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28592e+03    1.84729e+04    1.22703e+04    1.00891e+03   -2.87740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58444e+03    1.03738e+05    2.81414e+05   -1.71764e+04   -2.15227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22701e+04   -1.73128e+06    3.48744e+05   -1.38253e+06   -1.17368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11675e+02    1.70730e+02    3.87494e-06

           Step           Time
       31815000    63630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58138e+03    1.79295e+04    1.24657e+04    1.16089e+03   -2.94718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51070e+03    1.04273e+05    2.77895e+05   -1.71558e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22550e+04   -1.72789e+06    3.48657e+05   -1.37924e+06   -1.17367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11166e+02    1.63831e+01    3.92285e-06

           Step           Time
       31820000    63640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60312e+03    1.84477e+04    1.23543e+04    1.05884e+03   -2.93666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43475e+03    1.03792e+05    2.79668e+05   -1.71744e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20112e+04   -1.72957e+06    3.46878e+05   -1.38269e+06   -1.17363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11310e+02   -2.11624e+02    2.87416e+01    3.92166e-06

           Step           Time
       31825000    63650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42508e+03    1.84447e+04    1.24397e+04    1.11920e+03   -2.99872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69476e+03    1.03320e+05    2.79848e+05   -1.71462e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21806e+04   -1.72852e+06    3.48267e+05   -1.38025e+06   -1.17358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.10932e+02    6.55707e+01    3.68643e-06

           Step           Time
       31830000    63660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64030e+03    1.86664e+04    1.25538e+04    1.12430e+03   -2.98725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53874e+03    1.03685e+05    2.79829e+05   -1.71341e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22333e+04   -1.72788e+06    3.48430e+05   -1.37945e+06   -1.17352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.10635e+02    1.21734e+02    3.87630e-06

           Step           Time
       31835000    63670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45339e+03    1.80053e+04    1.24924e+04    1.06333e+03   -3.04476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42276e+03    1.03628e+05    2.78087e+05   -1.71613e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20873e+04   -1.72976e+06    3.47716e+05   -1.38204e+06   -1.17359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12061e+02   -2.11303e+02   -4.53557e+01    3.82491e-06

           Step           Time
       31840000    63680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48438e+03    1.84074e+04    1.22721e+04    1.03734e+03   -2.86674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60048e+03    1.04105e+05    2.78888e+05   -1.71412e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20085e+04   -1.73105e+06    3.47756e+05   -1.38330e+06   -1.17348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12098e+02   -2.10808e+02   -1.17717e+01    3.68682e-06

           Step           Time
       31845000    63690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66943e+03    1.77354e+04    1.24135e+04    1.10550e+03   -2.92499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52226e+03    1.04120e+05    2.76393e+05   -1.71521e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19310e+04   -1.73156e+06    3.48744e+05   -1.38282e+06   -1.17351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11075e+02   -1.38597e+02    3.74476e-06

           Step           Time
       31850000    63700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34452e+03    1.85450e+04    1.24743e+04    1.06226e+03   -2.99401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46688e+03    1.03673e+05    2.78291e+05   -1.71773e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21384e+04   -1.72774e+06    3.49157e+05   -1.37858e+06   -1.17347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11696e+02   -1.10830e+01    3.88910e-06

           Step           Time
       31855000    63710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51124e+03    1.82893e+04    1.22833e+04    1.03234e+03   -2.98367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45791e+03    1.04042e+05    2.80490e+05   -1.71468e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21334e+04   -1.73070e+06    3.49938e+05   -1.38076e+06   -1.17345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14056e+02   -2.10946e+02    1.64031e+01    3.84211e-06

           Step           Time
       31860000    63720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68312e+03    1.80317e+04    1.24526e+04    1.14578e+03   -2.85853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50867e+03    1.04227e+05    2.80356e+05   -1.71815e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.72929e+06    3.48802e+05   -1.38049e+06   -1.17338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11799e+02    1.49510e+01    3.84879e-06

           Step           Time
       31865000    63730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77985e+03    1.84778e+04    1.25359e+04    1.12752e+03   -2.91113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43307e+03    1.03989e+05    2.77258e+05   -1.71444e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22457e+04   -1.72863e+06    3.49349e+05   -1.37928e+06   -1.17333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.10886e+02   -3.60169e+01    3.79015e-06

           Step           Time
       31870000    63740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56079e+03    1.83465e+04    1.24954e+04    1.03937e+03   -2.78945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43134e+03    1.03971e+05    2.81317e+05   -1.71556e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21686e+04   -1.73132e+06    3.49805e+05   -1.38151e+06   -1.17333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.11163e+02    3.03673e+01    3.90175e-06

           Step           Time
       31875000    63750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53622e+03    1.78877e+04    1.23918e+04    1.07473e+03   -2.82444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60060e+03    1.04084e+05    2.76992e+05   -1.71523e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23809e+04   -1.73100e+06    3.47641e+05   -1.38336e+06   -1.17333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.11081e+02   -1.33655e+02    3.62758e-06

           Step           Time
       31880000    63760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69578e+03    1.80450e+04    1.23082e+04    1.11832e+03   -2.75389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46063e+03    1.04650e+05    2.79392e+05   -1.71801e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.73105e+06    3.48199e+05   -1.38285e+06   -1.17326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.11766e+02    6.45535e+00    3.78994e-06

           Step           Time
       31885000    63770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52896e+03    1.83272e+04    1.24820e+04    1.09619e+03   -2.78898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47589e+03    1.04411e+05    2.79671e+05   -1.71718e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20979e+04   -1.72940e+06    3.48901e+05   -1.38050e+06   -1.17322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11560e+02    4.33566e+01    3.76233e-06

           Step           Time
       31890000    63780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28399e+03    1.83037e+04    1.22646e+04    1.09014e+03   -2.75618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66319e+03    1.03897e+05    2.80253e+05   -1.71464e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20915e+04   -1.73076e+06    3.49211e+05   -1.38154e+06   -1.17322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10937e+02    5.96707e+01    3.66089e-06

           Step           Time
       31895000    63790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53594e+03    1.79377e+04    1.23914e+04    1.09121e+03   -2.82506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40437e+03    1.04107e+05    2.78310e+05   -1.71915e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20538e+04   -1.73116e+06    3.47550e+05   -1.38361e+06   -1.17319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11913e+02   -2.12045e+02   -6.13887e+01    3.72172e-06

           Step           Time
       31900000    63800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38909e+03    1.81788e+04    1.21975e+04    1.07839e+03   -2.87587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56560e+03    1.04337e+05    2.79486e+05   -1.71520e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21774e+04   -1.73114e+06    3.46719e+05   -1.38442e+06   -1.17313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11167e+02   -2.11075e+02    5.17810e+01    3.87430e-06

           Step           Time
       31905000    63810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55342e+03    1.85074e+04    1.21952e+04    1.12936e+03   -2.89237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55012e+03    1.03839e+05    2.77924e+05   -1.72064e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20855e+04   -1.72892e+06    3.48217e+05   -1.38070e+06   -1.17313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.12413e+02    3.15681e+01    3.74739e-06

           Step           Time
       31910000    63820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60334e+03    1.87354e+04    1.24088e+04    1.11108e+03   -2.84954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50386e+03    1.04579e+05    2.79139e+05   -1.72027e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19228e+04   -1.73043e+06    3.49644e+05   -1.38078e+06   -1.17309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.12322e+02    3.89508e+01    3.81118e-06

           Step           Time
       31915000    63830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43441e+03    1.82355e+04    1.24479e+04    1.04922e+03   -2.81479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59753e+03    1.04424e+05    2.82482e+05   -1.71535e+04   -2.15386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.73113e+06    3.47635e+05   -1.38350e+06   -1.17306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11110e+02    1.80300e+02    3.76850e-06

           Step           Time
       31920000    63840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27902e+03    1.83436e+04    1.24174e+04    1.09097e+03   -2.91206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54925e+03    1.04466e+05    2.80648e+05   -1.71460e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22052e+04   -1.73067e+06    3.48127e+05   -1.38254e+06   -1.17305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.10925e+02    8.97763e+01    3.88126e-06

           Step           Time
       31925000    63850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57089e+03    1.83253e+04    1.25664e+04    1.13202e+03   -2.89005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46618e+03    1.03831e+05    2.79075e+05   -1.71534e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17869e+04   -1.72980e+06    3.49583e+05   -1.38022e+06   -1.17303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11109e+02   -5.31735e+00    3.80023e-06

           Step           Time
       31930000    63860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42542e+03    1.81041e+04    1.23396e+04    1.09710e+03   -2.89529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57228e+03    1.04447e+05    2.79775e+05   -1.71575e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21719e+04   -1.73070e+06    3.47581e+05   -1.38312e+06   -1.17298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.11210e+02    8.12367e+00    3.77772e-06

           Step           Time
       31935000    63870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60004e+03    1.82848e+04    1.24395e+04    1.11743e+03   -2.84634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47159e+03    1.04043e+05    2.78606e+05   -1.71378e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18911e+04   -1.72922e+06    3.48335e+05   -1.38089e+06   -1.17291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.10725e+02   -3.46136e+01    3.70748e-06

           Step           Time
       31940000    63880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44933e+03    1.84502e+04    1.23536e+04    1.08306e+03   -2.75210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55220e+03    1.04955e+05    2.76459e+05   -1.71606e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.72957e+06    3.47828e+05   -1.38174e+06   -1.17293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12162e+02   -2.11286e+02   -6.51568e+01    3.71838e-06

           Step           Time
       31945000    63890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21628e+03    1.82237e+04    1.23653e+04    1.12180e+03   -2.89446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49079e+03    1.05178e+05    2.78435e+05   -1.71683e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22095e+04   -1.73196e+06    3.50211e+05   -1.38175e+06   -1.17293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14300e+02   -2.11476e+02   -5.97464e+01    3.77318e-06

           Step           Time
       31950000    63900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59420e+03    1.88542e+04    1.23894e+04    1.12682e+03   -2.87240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46569e+03    1.04445e+05    2.77107e+05   -1.71368e+04   -2.14379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23473e+04   -1.72547e+06    3.51612e+05   -1.37386e+06   -1.17287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15558e+02   -2.10701e+02   -3.05153e+01    3.77105e-06

           Step           Time
       31955000    63910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38069e+03    1.82014e+04    1.21949e+04    1.07384e+03   -2.90873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40956e+03    1.04538e+05    2.79313e+05   -1.71619e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21183e+04   -1.73196e+06    3.48463e+05   -1.38349e+06   -1.17287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11316e+02   -3.35035e+01    3.62007e-06

           Step           Time
       31960000    63920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36579e+03    1.79972e+04    1.24228e+04    1.11412e+03   -2.84885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48422e+03    1.04735e+05    2.78903e+05   -1.71689e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22198e+04   -1.73073e+06    3.48703e+05   -1.38202e+06   -1.17281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11489e+02    5.37109e+00    3.87107e-06

           Step           Time
       31965000    63930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36244e+03    1.82485e+04    1.24560e+04    1.13729e+03   -2.82653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47629e+03    1.04248e+05    2.78844e+05   -1.71662e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18651e+04   -1.73131e+06    3.48801e+05   -1.38251e+06   -1.17279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11423e+02   -2.16010e+01    3.86096e-06

           Step           Time
       31970000    63940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48109e+03    1.83020e+04    1.23344e+04    1.00608e+03   -2.91732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58884e+03    1.04499e+05    2.82864e+05   -1.71371e+04   -2.15572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.73252e+06    3.48269e+05   -1.38425e+06   -1.17275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.10707e+02    1.63564e+02    3.77671e-06

           Step           Time
       31975000    63950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70735e+03    1.82240e+04    1.23269e+04    1.12592e+03   -2.87941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50969e+03    1.04734e+05    2.81265e+05   -1.71919e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20966e+04   -1.72980e+06    3.48558e+05   -1.38124e+06   -1.17268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.12057e+02    7.75205e+01    3.76626e-06

           Step           Time
       31980000    63960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59330e+03    1.84010e+04    1.24467e+04    1.10743e+03   -2.94458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41148e+03    1.04359e+05    2.78140e+05   -1.71446e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21026e+04   -1.72903e+06    3.50196e+05   -1.37884e+06   -1.17269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14287e+02   -2.10893e+02   -6.71820e+01    4.06867e-06

           Step           Time
       31985000    63970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57590e+03    1.82420e+04    1.23060e+04    1.00283e+03   -2.88893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43978e+03    1.04624e+05    2.78955e+05   -1.71809e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21382e+04   -1.73071e+06    3.48946e+05   -1.38176e+06   -1.17265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11785e+02   -2.58244e+01    3.87656e-06

           Step           Time
       31990000    63980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73340e+03    1.83470e+04    1.23306e+04    1.13113e+03   -2.83578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46637e+03    1.03935e+05    2.79034e+05   -1.71527e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21162e+04   -1.72915e+06    3.48717e+05   -1.38043e+06   -1.17260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11091e+02   -3.15459e+01    3.84645e-06

           Step           Time
       31995000    63990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59118e+03    1.84043e+04    1.22925e+04    1.06266e+03   -2.90624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62075e+03    1.04283e+05    2.79999e+05   -1.71589e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20807e+04   -1.73015e+06    3.49552e+05   -1.38059e+06   -1.17255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.11242e+02    2.28122e+01    3.80960e-06

           Step           Time
       32000000    64000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48457e+03    1.86184e+04    1.25615e+04    1.15032e+03   -2.93764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42452e+03    1.04022e+05    2.76714e+05   -1.71734e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.73021e+06    3.48896e+05   -1.38132e+06   -1.17255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11599e+02   -7.05043e+01    3.72870e-06

           Step           Time
       32005000    64010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73561e+03    1.81871e+04    1.25184e+04    1.11135e+03   -2.94142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47775e+03    1.04037e+05    2.81314e+05   -1.71893e+04   -2.15307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23204e+04   -1.73150e+06    3.48458e+05   -1.38305e+06   -1.17251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11991e+02    5.89400e+01    3.75410e-06

           Step           Time
       32010000    64020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51836e+03    1.83441e+04    1.22296e+04    1.04237e+03   -2.80434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41758e+03    1.04142e+05    2.82299e+05   -1.71895e+04   -2.15357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21461e+04   -1.73143e+06    3.49267e+05   -1.38216e+06   -1.17244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11997e+02    5.20882e+01    3.76272e-06

           Step           Time
       32015000    64030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61726e+03    1.80078e+04    1.24120e+04    1.04065e+03   -2.84665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53500e+03    1.03889e+05    2.80074e+05   -1.71786e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20624e+04   -1.73143e+06    3.49303e+05   -1.38212e+06   -1.17245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.11729e+02   -1.91525e+01    3.74203e-06

           Step           Time
       32020000    64040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44138e+03    1.81050e+04    1.24409e+04    9.78422e+02   -2.87207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58723e+03    1.04126e+05    2.79720e+05   -1.71199e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20158e+04   -1.72808e+06    3.47481e+05   -1.38059e+06   -1.17243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.10286e+02    2.46474e+01    3.93989e-06

           Step           Time
       32025000    64050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61958e+03    1.81024e+04    1.24572e+04    1.10346e+03   -2.67506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57343e+03    1.03909e+05    2.78950e+05   -1.71972e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19108e+04   -1.72918e+06    3.49490e+05   -1.37969e+06   -1.17238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.12186e+02    4.41075e+01    3.74683e-06

           Step           Time
       32030000    64060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22352e+03    1.83123e+04    1.23940e+04    1.10701e+03   -2.82685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.75975e+03    1.04240e+05    2.81443e+05   -1.71484e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20224e+04   -1.72837e+06    3.49896e+05   -1.37847e+06   -1.17235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14018e+02   -2.10986e+02    2.14291e+02    3.91372e-06

           Step           Time
       32035000    64070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36284e+03    1.81387e+04    1.21428e+04    1.14031e+03   -2.80117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59399e+03    1.03914e+05    2.80883e+05   -1.71463e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21032e+04   -1.73126e+06    3.47573e+05   -1.38368e+06   -1.17232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11934e+02   -2.10934e+02    9.46495e+01    3.70653e-06

           Step           Time
       32040000    64080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83129e+03    1.79362e+04    1.24830e+04    1.07695e+03   -2.78088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45695e+03    1.04356e+05    2.76818e+05   -1.72008e+04   -2.14317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21002e+04   -1.72610e+06    3.48012e+05   -1.37809e+06   -1.17229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12328e+02   -2.12274e+02   -6.65300e+01    3.85507e-06

           Step           Time
       32045000    64090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47133e+03    1.80394e+04    1.24831e+04    1.15056e+03   -2.76729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47320e+03    1.04289e+05    2.78872e+05   -1.71655e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20497e+04   -1.73108e+06    3.48938e+05   -1.38214e+06   -1.17230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11406e+02   -6.71553e+01    3.75331e-06

           Step           Time
       32050000    64100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79553e+03    1.84113e+04    1.25650e+04    1.13388e+03   -2.97243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59767e+03    1.03871e+05    2.78948e+05   -1.71859e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21594e+04   -1.72999e+06    3.49595e+05   -1.38039e+06   -1.17223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13748e+02   -2.11908e+02    8.01566e+00    3.94273e-06

           Step           Time
       32055000    64110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57988e+03    1.84232e+04    1.25956e+04    1.12537e+03   -2.81602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51137e+03    1.03929e+05    2.78410e+05   -1.71530e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21736e+04   -1.72860e+06    3.47548e+05   -1.38106e+06   -1.17218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11910e+02   -2.11098e+02   -1.38359e+01    3.75050e-06

           Step           Time
       32060000    64120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61246e+03    1.86285e+04    1.24469e+04    1.21800e+03   -2.93826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46374e+03    1.04207e+05    2.79400e+05   -1.71134e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21597e+04   -1.72907e+06    3.48593e+05   -1.38048e+06   -1.17214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10125e+02   -2.57272e+01    3.84697e-06

           Step           Time
       32065000    64130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55943e+03    1.80428e+04    1.25835e+04    1.08230e+03   -2.83786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49817e+03    1.04101e+05    2.78535e+05   -1.71334e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20009e+04   -1.73117e+06    3.48274e+05   -1.38289e+06   -1.17213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.10617e+02   -1.13746e+02    3.77492e-06

           Step           Time
       32070000    64140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53005e+03    1.87315e+04    1.26176e+04    1.07424e+03   -2.84115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69468e+03    1.03968e+05    2.78614e+05   -1.71549e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19642e+04   -1.73084e+06    3.50177e+05   -1.38066e+06   -1.17211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14271e+02   -2.11144e+02   -2.59023e+01    3.73809e-06

           Step           Time
       32075000    64150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49736e+03    1.83743e+04    1.24978e+04    1.11679e+03   -2.96007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56334e+03    1.04150e+05    2.76195e+05   -1.71508e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21228e+04   -1.72812e+06    3.48219e+05   -1.37990e+06   -1.17209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.11044e+02   -9.80359e+01    3.84243e-06

           Step           Time
       32080000    64160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54595e+03    1.84002e+04    1.27222e+04    1.13766e+03   -2.88158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60388e+03    1.03953e+05    2.76694e+05   -1.71740e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21137e+04   -1.72885e+06    3.52140e+05   -1.37671e+06   -1.17209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16032e+02   -2.11614e+02   -2.23126e+01    3.91543e-06

           Step           Time
       32085000    64170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36832e+03    1.82765e+04    1.24370e+04    1.04048e+03   -2.86484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55802e+03    1.04203e+05    2.76640e+05   -1.71746e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20076e+04   -1.73243e+06    3.49415e+05   -1.38301e+06   -1.17206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.11630e+02   -8.92926e+01    3.89119e-06

           Step           Time
       32090000    64180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45999e+03    1.78330e+04    1.24506e+04    1.10307e+03   -2.87749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62657e+03    1.04304e+05    2.80367e+05   -1.71831e+04   -2.15242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18552e+04   -1.73248e+06    3.47794e+05   -1.38469e+06   -1.17204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12132e+02   -2.11839e+02    6.58289e+01    3.77191e-06

           Step           Time
       32095000    64190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53830e+03    1.84348e+04    1.23925e+04    1.11125e+03   -2.94586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65651e+03    1.04255e+05    2.80433e+05   -1.71428e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.72951e+06    3.48795e+05   -1.38072e+06   -1.17196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10847e+02    5.75971e+01    3.91064e-06

           Step           Time
       32100000    64200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74296e+03    1.82326e+04    1.23978e+04    1.05514e+03   -2.76896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46564e+03    1.03793e+05    2.80801e+05   -1.71656e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20426e+04   -1.73021e+06    3.48573e+05   -1.38163e+06   -1.17194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.11409e+02    3.92518e+01    3.98048e-06

           Step           Time
       32105000    64210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66113e+03    1.87872e+04    1.23906e+04    1.05994e+03   -2.81620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44924e+03    1.04084e+05    2.78614e+05   -1.71442e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23586e+04   -1.73098e+06    3.50663e+05   -1.38032e+06   -1.17189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14706e+02   -2.10881e+02   -1.10408e+02    4.03907e-06

           Step           Time
       32110000    64220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82125e+03    1.83776e+04    1.24242e+04    1.12942e+03   -2.96752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52054e+03    1.04028e+05    2.78866e+05   -1.71375e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.72880e+06    3.48714e+05   -1.38009e+06   -1.17188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10719e+02   -8.16352e+01    3.83934e-06

           Step           Time
       32115000    64230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66180e+03    1.82479e+04    1.26231e+04    1.08885e+03   -2.99166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47185e+03    1.03800e+05    2.80588e+05   -1.72123e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20955e+04   -1.73007e+06    3.50795e+05   -1.37928e+06   -1.17184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14825e+02   -2.12559e+02    1.69407e+02    3.92874e-06

           Step           Time
       32120000    64240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41304e+03    1.80071e+04    1.23900e+04    1.03155e+03   -2.82597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51412e+03    1.04253e+05    2.80294e+05   -1.71370e+04   -2.15442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21441e+04   -1.73433e+06    3.48640e+05   -1.38569e+06   -1.17181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10705e+02   -3.13035e+01    3.79550e-06

           Step           Time
       32125000    64250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45775e+03    1.83853e+04    1.26101e+04    1.08365e+03   -2.92366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55881e+03    1.03938e+05    2.80582e+05   -1.71724e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21170e+04   -1.72961e+06    3.48350e+05   -1.38126e+06   -1.17175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11575e+02    9.51762e+01    3.60877e-06

           Step           Time
       32130000    64260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41694e+03    1.85756e+04    1.24895e+04    1.16925e+03   -2.81516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55847e+03    1.04474e+05    2.80733e+05   -1.71970e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19676e+04   -1.73118e+06    3.49720e+05   -1.38146e+06   -1.17174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.12182e+02    8.11367e+01    3.77880e-06

           Step           Time
       32135000    64270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76110e+03    1.89499e+04    1.26646e+04    1.12890e+03   -3.01545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44817e+03    1.03785e+05    2.79182e+05   -1.71650e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23886e+04   -1.72804e+06    3.49574e+05   -1.37847e+06   -1.17167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.11393e+02    1.92610e+01    3.94022e-06

           Step           Time
       32140000    64280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67302e+03    1.85741e+04    1.24670e+04    1.11280e+03   -2.85856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49733e+03    1.04049e+05    2.81468e+05   -1.71869e+04   -2.15317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21044e+04   -1.73127e+06    3.50021e+05   -1.38125e+06   -1.17166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14130e+02   -2.11931e+02    3.49133e+01    3.78090e-06

           Step           Time
       32145000    64290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48294e+03    1.83209e+04    1.24133e+04    1.17791e+03   -2.88703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51617e+03    1.04315e+05    2.80161e+05   -1.71605e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21846e+04   -1.73044e+06    3.48930e+05   -1.38151e+06   -1.17165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11282e+02    2.73205e+01    3.87331e-06

           Step           Time
       32150000    64300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64347e+03    1.84879e+04    1.25246e+04    1.16205e+03   -2.94113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46662e+03    1.04015e+05    2.78634e+05   -1.71072e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21351e+04   -1.72734e+06    3.48873e+05   -1.37846e+06   -1.17162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.09975e+02   -5.88026e+01    3.87478e-06

           Step           Time
       32155000    64310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48969e+03    1.84496e+04    1.25564e+04    1.11518e+03   -2.93800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49616e+03    1.04431e+05    2.77876e+05   -1.71867e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19952e+04   -1.73038e+06    3.48406e+05   -1.38197e+06   -1.17158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.11928e+02   -2.21506e+01    3.76775e-06

           Step           Time
       32160000    64320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54566e+03    1.85834e+04    1.27120e+04    1.13865e+03   -2.93758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48894e+03    1.04119e+05    2.77669e+05   -1.71247e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21123e+04   -1.72845e+06    3.47578e+05   -1.38087e+06   -1.17153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.10404e+02   -9.04533e+01    3.74020e-06

           Step           Time
       32165000    64330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29768e+03    1.82900e+04    1.24754e+04    1.05989e+03   -2.96996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56597e+03    1.03975e+05    2.81654e+05   -1.71756e+04   -2.15322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21515e+04   -1.73190e+06    3.46714e+05   -1.38519e+06   -1.17150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.11655e+02    1.58941e+02    3.70746e-06

           Step           Time
       32170000    64340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58112e+03    1.84331e+04    1.25461e+04    1.06798e+03   -2.76519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56675e+03    1.03961e+05    2.78147e+05   -1.71303e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22118e+04   -1.72862e+06    3.50917e+05   -1.37771e+06   -1.17150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14935e+02   -2.10540e+02   -5.85913e+01    3.76441e-06

           Step           Time
       32175000    64350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74784e+03    1.81445e+04    1.25894e+04    1.08774e+03   -3.00688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42839e+03    1.03919e+05    2.78487e+05   -1.71018e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20332e+04   -1.72864e+06    3.50669e+05   -1.37797e+06   -1.17148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14712e+02   -2.09842e+02   -1.19365e+02    3.69324e-06

           Step           Time
       32180000    64360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38912e+03    1.83202e+04    1.22714e+04    1.23323e+03   -2.97924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53925e+03    1.03622e+05    2.79837e+05   -1.71516e+04   -2.15213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22934e+04   -1.73276e+06    3.46778e+05   -1.38598e+06   -1.17144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.11065e+02   -6.06018e+01    3.69047e-06

           Step           Time
       32185000    64370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42089e+03    1.81291e+04    1.22207e+04    9.97186e+02   -2.81453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62316e+03    1.04506e+05    2.81796e+05   -1.71565e+04   -2.15368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21270e+04   -1.73183e+06    3.49680e+05   -1.38215e+06   -1.17139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.11185e+02    1.20244e+02    3.89140e-06

           Step           Time
       32190000    64380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48602e+03    1.82864e+04    1.25545e+04    1.02804e+03   -2.88736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59241e+03    1.04538e+05    2.78183e+05   -1.71129e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19535e+04   -1.72992e+06    3.50511e+05   -1.37941e+06   -1.17137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14570e+02   -2.10113e+02   -3.73172e+01    3.78502e-06

           Step           Time
       32195000    64390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77936e+03    1.83030e+04    1.25096e+04    1.12160e+03   -2.94148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41376e+03    1.04271e+05    2.80271e+05   -1.71526e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20120e+04   -1.72766e+06    3.49630e+05   -1.37803e+06   -1.17133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.11089e+02   -8.97452e+00    3.67266e-06

           Step           Time
       32200000    64400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72158e+03    1.80644e+04    1.25933e+04    1.12404e+03   -2.96965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46704e+03    1.04361e+05    2.79314e+05   -1.71435e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21866e+04   -1.72950e+06    3.47246e+05   -1.38225e+06   -1.17129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11639e+02   -2.10865e+02   -4.46554e+01    3.81813e-06

           Step           Time
       32205000    64410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57727e+03    1.82922e+04    1.24701e+04    1.08237e+03   -2.87284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36020e+03    1.04250e+05    2.81433e+05   -1.71936e+04   -2.15367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19683e+04   -1.73231e+06    3.49127e+05   -1.38318e+06   -1.17124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.12098e+02    5.63362e+01    3.82166e-06

           Step           Time
       32210000    64420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67418e+03    1.80825e+04    1.23654e+04    1.14195e+03   -2.88630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34092e+03    1.04316e+05    2.82430e+05   -1.71862e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20778e+04   -1.73064e+06    3.50041e+05   -1.38060e+06   -1.17127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14148e+02   -2.11914e+02    1.10286e+02    3.87722e-06

           Step           Time
       32215000    64430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49625e+03    1.80153e+04    1.22496e+04    9.79608e+02   -2.76680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54062e+03    1.04001e+05    2.81374e+05   -1.72226e+04   -2.15366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20199e+04   -1.73298e+06    3.48571e+05   -1.38441e+06   -1.17122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.12813e+02    1.37745e+02    3.76234e-06

           Step           Time
       32220000    64440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22433e+03    1.82507e+04    1.24195e+04    1.08518e+03   -2.80520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49816e+03    1.04610e+05    2.77373e+05   -1.71687e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22026e+04   -1.73039e+06    3.50135e+05   -1.38026e+06   -1.17123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14232e+02   -2.11485e+02    1.76047e+01    3.73449e-06

           Step           Time
       32225000    64450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25269e+03    1.83759e+04    1.24508e+04    1.06067e+03   -2.91070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60456e+03    1.04543e+05    2.79489e+05   -1.72310e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.73091e+06    3.47377e+05   -1.38353e+06   -1.17114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11757e+02   -2.13020e+02    7.63519e+01    3.68519e-06

           Step           Time
       32230000    64460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59088e+03    1.81435e+04    1.24199e+04    1.09652e+03   -2.89333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52944e+03    1.04249e+05    2.80110e+05   -1.71789e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21467e+04   -1.72932e+06    3.47619e+05   -1.38170e+06   -1.17117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11975e+02   -2.11735e+02    6.15352e+01    3.83256e-06

           Step           Time
       32235000    64470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43880e+03    1.79362e+04    1.24515e+04    1.15446e+03   -2.84620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58206e+03    1.04503e+05    2.81179e+05   -1.71751e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21749e+04   -1.73079e+06    3.48773e+05   -1.38201e+06   -1.17113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11643e+02    1.13364e+02    3.80902e-06

           Step           Time
       32240000    64480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33578e+03    1.84713e+04    1.25124e+04    1.13757e+03   -2.96027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65992e+03    1.04501e+05    2.81531e+05   -1.71293e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.72952e+06    3.48411e+05   -1.38110e+06   -1.17105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.10516e+02    1.29559e+01    3.93960e-06

           Step           Time
       32245000    64490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57962e+03    1.82303e+04    1.25446e+04    1.07642e+03   -2.88665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42346e+03    1.04120e+05    2.78918e+05   -1.71264e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19861e+04   -1.72949e+06    3.48415e+05   -1.38107e+06   -1.17107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10444e+02   -3.73883e+01    3.76264e-06

           Step           Time
       32250000    64500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61533e+03    1.82909e+04    1.23872e+04    1.06083e+03   -2.86552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49165e+03    1.04647e+05    2.78967e+05   -1.71513e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20481e+04   -1.73076e+06    3.49324e+05   -1.38144e+06   -1.17104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11056e+02    1.27024e+01    3.87650e-06

           Step           Time
       32255000    64510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54770e+03    1.84987e+04    1.23581e+04    1.10573e+03   -2.92114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47176e+03    1.04154e+05    2.80189e+05   -1.71409e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22915e+04   -1.72895e+06    3.48274e+05   -1.38068e+06   -1.17100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.10802e+02   -1.24831e+01    3.77222e-06

           Step           Time
       32260000    64520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49157e+03    1.82237e+04    1.23904e+04    1.14476e+03   -2.82106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60219e+03    1.04496e+05    2.79947e+05   -1.71612e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20848e+04   -1.73041e+06    3.49743e+05   -1.38066e+06   -1.17097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13881e+02   -2.11300e+02    6.16866e+01    3.85742e-06

           Step           Time
       32265000    64530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51145e+03    1.82537e+04    1.24385e+04    1.01154e+03   -2.91968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49669e+03    1.04515e+05    2.78053e+05   -1.71843e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20398e+04   -1.73171e+06    3.48227e+05   -1.38348e+06   -1.17098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.11870e+02   -2.87221e+01    3.67950e-06

           Step           Time
       32270000    64540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67035e+03    1.86805e+04    1.24420e+04    1.08367e+03   -2.90437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43872e+03    1.04289e+05    2.81492e+05   -1.71666e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72835e+06    3.49455e+05   -1.37890e+06   -1.17089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.11433e+02    1.24576e+02    3.75651e-06

           Step           Time
       32275000    64550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37333e+03    1.85487e+04    1.23066e+04    1.16402e+03   -2.84195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42255e+03    1.04156e+05    2.76865e+05   -1.71696e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22597e+04   -1.73088e+06    3.50285e+05   -1.38059e+06   -1.17091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14367e+02   -2.11506e+02   -9.36731e+01    3.74987e-06

           Step           Time
       32280000    64560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68200e+03    1.84240e+04    1.24850e+04    1.19976e+03   -2.80105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41813e+03    1.04373e+05    2.79160e+05   -1.71716e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.72877e+06    3.48588e+05   -1.38019e+06   -1.17084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11557e+02    1.45905e+00    3.73157e-06

           Step           Time
       32285000    64570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60799e+03    1.82089e+04    1.24529e+04    1.12962e+03   -2.86224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30423e+03    1.04035e+05    2.80956e+05   -1.72153e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21016e+04   -1.73058e+06    3.46516e+05   -1.38406e+06   -1.17085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10984e+02   -2.12632e+02    8.77373e+01    3.75796e-06

           Step           Time
       32290000    64580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58096e+03    1.79135e+04    1.24375e+04    1.10310e+03   -2.84764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50674e+03    1.04416e+05    2.78784e+05   -1.71426e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19489e+04   -1.73100e+06    3.48627e+05   -1.38237e+06   -1.17088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10843e+02   -8.81750e+01    3.73448e-06

           Step           Time
       32295000    64590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60634e+03    1.83389e+04    1.25410e+04    1.16119e+03   -2.89874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45732e+03    1.04110e+05    2.79189e+05   -1.71708e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21261e+04   -1.73134e+06    3.50665e+05   -1.38068e+06   -1.17087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14708e+02   -2.11537e+02    2.81703e+01    3.69998e-06

           Step           Time
       32300000    64600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90798e+03    1.80162e+04    1.25645e+04    1.12055e+03   -2.92029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49879e+03    1.03889e+05    2.80149e+05   -1.71750e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21067e+04   -1.73082e+06    3.47867e+05   -1.38295e+06   -1.17078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.11639e+02    1.68392e+01    3.54014e-06

           Step           Time
       32305000    64610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70526e+03    1.83154e+04    1.24484e+04    1.00231e+03   -2.92222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50669e+03    1.04187e+05    2.78369e+05   -1.71202e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22591e+04   -1.72952e+06    3.48568e+05   -1.38095e+06   -1.17076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10292e+02   -5.71625e+01    3.70329e-06

           Step           Time
       32310000    64620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73281e+03    1.85895e+04    1.22331e+04    1.08447e+03   -2.94172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53078e+03    1.04346e+05    2.79055e+05   -1.71378e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21170e+04   -1.72873e+06    3.48243e+05   -1.38049e+06   -1.17074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.10725e+02   -2.38906e+01    3.69785e-06

           Step           Time
       32315000    64630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48344e+03    1.83936e+04    1.23508e+04    1.11279e+03   -2.93284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54228e+03    1.04557e+05    2.77406e+05   -1.71830e+04   -2.14705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21973e+04   -1.72912e+06    3.47544e+05   -1.38158e+06   -1.17068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11907e+02   -2.11836e+02   -6.30576e+01    3.80804e-06

           Step           Time
       32320000    64640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65290e+03    1.77938e+04    1.24308e+04    1.06857e+03   -2.84995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55958e+03    1.04020e+05    2.80341e+05   -1.71912e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21499e+04   -1.73113e+06    3.49044e+05   -1.38209e+06   -1.17070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.12039e+02    5.88749e+01    3.69481e-06

           Step           Time
       32325000    64650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54255e+03    1.83169e+04    1.25515e+04    1.00442e+03   -2.87334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49914e+03    1.04239e+05    2.82442e+05   -1.72004e+04   -2.15365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21023e+04   -1.73102e+06    3.48579e+05   -1.38244e+06   -1.17060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.12265e+02    1.13900e+02    3.68621e-06

           Step           Time
       32330000    64660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30440e+03    1.83363e+04    1.23977e+04    1.00780e+03   -2.83636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52145e+03    1.03540e+05    2.80763e+05   -1.71570e+04   -2.15527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19156e+04   -1.73548e+06    3.48184e+05   -1.38730e+06   -1.17061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11195e+02   -3.24742e+01    3.48963e-06

           Step           Time
       32335000    64670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68126e+03    1.81731e+04    1.24434e+04    1.17924e+03   -2.94763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38643e+03    1.03341e+05    2.77568e+05   -1.71545e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20976e+04   -1.73086e+06    3.46874e+05   -1.38399e+06   -1.17059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11306e+02   -2.11136e+02   -9.85032e+01    3.82909e-06

           Step           Time
       32340000    64680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46077e+03    1.82025e+04    1.23728e+04    1.04629e+03   -2.95069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58974e+03    1.04312e+05    2.80586e+05   -1.71451e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22228e+04   -1.73195e+06    3.46440e+05   -1.38551e+06   -1.17053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10916e+02   -2.10904e+02    1.52936e+00    3.78401e-06

           Step           Time
       32345000    64690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52029e+03    1.81839e+04    1.23658e+04    1.11435e+03   -2.90713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55277e+03    1.04340e+05    2.79392e+05   -1.71948e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22116e+04   -1.72995e+06    3.48040e+05   -1.38191e+06   -1.17049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.12126e+02   -4.28368e-01    3.77208e-06

           Step           Time
       32350000    64700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44550e+03    1.85984e+04    1.24704e+04    1.13206e+03   -2.86274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52924e+03    1.04741e+05    2.78455e+05   -1.72231e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21784e+04   -1.73020e+06    3.48344e+05   -1.38186e+06   -1.17042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.12826e+02    9.71542e+01    3.70416e-06

           Step           Time
       32355000    64710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56975e+03    1.84706e+04    1.24156e+04    1.05246e+03   -2.80750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47755e+03    1.04171e+05    2.80621e+05   -1.72256e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20261e+04   -1.72977e+06    3.47518e+05   -1.38225e+06   -1.17036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11884e+02   -2.12888e+02    8.28192e+01    3.66998e-06

           Step           Time
       32360000    64720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41610e+03    1.81608e+04    1.26429e+04    1.06173e+03   -2.93624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46709e+03    1.04397e+05    2.79903e+05   -1.71838e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20784e+04   -1.73161e+06    3.47459e+05   -1.38415e+06   -1.17034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.11857e+02    2.73495e+01    3.78997e-06

           Step           Time
       32365000    64730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53188e+03    1.83317e+04    1.23282e+04    1.05644e+03   -2.77568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45139e+03    1.04439e+05    2.79438e+05   -1.71597e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22328e+04   -1.72981e+06    3.47501e+05   -1.38231e+06   -1.17029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11868e+02   -2.11263e+02    2.24404e+01    3.75701e-06

           Step           Time
       32370000    64740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33118e+03    1.81665e+04    1.24122e+04    1.11580e+03   -2.86653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52705e+03    1.04069e+05    2.77737e+05   -1.71270e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21544e+04   -1.73234e+06    3.48666e+05   -1.38368e+06   -1.17036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10459e+02   -1.03064e+02    3.72838e-06

           Step           Time
       32375000    64750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30911e+03    1.85161e+04    1.23357e+04    1.11378e+03   -2.85072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58094e+03    1.04873e+05    2.77840e+05   -1.71688e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20738e+04   -1.73086e+06    3.49006e+05   -1.38185e+06   -1.17026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11487e+02    3.21156e+01    3.65013e-06

           Step           Time
       32380000    64760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41015e+03    1.82464e+04    1.23079e+04    1.09268e+03   -2.81752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62559e+03    1.04502e+05    2.77391e+05   -1.71557e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19421e+04   -1.73183e+06    3.48534e+05   -1.38329e+06   -1.17026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.11164e+02   -4.02187e+01    3.59667e-06

           Step           Time
       32385000    64770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73353e+03    1.85980e+04    1.24010e+04    1.11424e+03   -2.93402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60738e+03    1.04259e+05    2.79237e+05   -1.71533e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22417e+04   -1.72752e+06    3.49228e+05   -1.37829e+06   -1.17018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11106e+02    4.79196e+01    3.73005e-06

           Step           Time
       32390000    64780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39795e+03    1.78926e+04    1.26152e+04    1.01647e+03   -2.80923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50778e+03    1.04251e+05    2.76572e+05   -1.71654e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21395e+04   -1.73092e+06    3.49542e+05   -1.38137e+06   -1.17027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.11403e+02   -1.04229e+02    3.62780e-06

           Step           Time
       32395000    64790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70909e+03    1.83755e+04    1.24216e+04    1.05248e+03   -2.89307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32018e+03    1.04103e+05    2.80082e+05   -1.71846e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20655e+04   -1.72941e+06    3.49663e+05   -1.37975e+06   -1.17018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13809e+02   -2.11875e+02    1.92462e+01    3.70790e-06

           Step           Time
       32400000    64800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59740e+03    1.76978e+04    1.23152e+04    1.17139e+03   -2.85173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49966e+03    1.04411e+05    2.81778e+05   -1.71651e+04   -2.15587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20635e+04   -1.73436e+06    3.49390e+05   -1.38497e+06   -1.17021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11396e+02    6.36374e+00    3.83556e-06

           Step           Time
       32405000    64810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31491e+03    1.86735e+04    1.22656e+04    1.05844e+03   -2.85619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52298e+03    1.03994e+05    2.77085e+05   -1.71419e+04   -2.14381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22640e+04   -1.72663e+06    3.49304e+05   -1.37732e+06   -1.17014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.10825e+02   -8.99641e+01    3.67328e-06

Writing checkpoint, step 32407400 at Thu Dec 14 03:29:24 2023


           Step           Time
       32410000    64820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65790e+03    1.89350e+04    1.25096e+04    1.09444e+03   -2.91335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48199e+03    1.04080e+05    2.79450e+05   -1.71705e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19561e+04   -1.72695e+06    3.49951e+05   -1.37700e+06   -1.17007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14068e+02   -2.11530e+02    2.14076e+01    3.74230e-06

           Step           Time
       32415000    64830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86830e+03    1.84367e+04    1.22801e+04    1.13602e+03   -2.84299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48925e+03    1.04047e+05    2.78788e+05   -1.71830e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19239e+04   -1.72834e+06    3.49933e+05   -1.37841e+06   -1.17011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14051e+02   -2.11838e+02   -6.84669e+00    3.89460e-06

           Step           Time
       32420000    64840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65148e+03    1.81005e+04    1.23963e+04    1.15367e+03   -2.91171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60930e+03    1.04344e+05    2.78957e+05   -1.71884e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20314e+04   -1.72926e+06    3.48805e+05   -1.38046e+06   -1.17003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.11969e+02    4.59402e+01    3.91219e-06

           Step           Time
       32425000    64850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46688e+03    1.84528e+04    1.25117e+04    1.07150e+03   -2.85799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57993e+03    1.04308e+05    2.79490e+05   -1.71366e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.73027e+06    3.49230e+05   -1.38104e+06   -1.17000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.10696e+02   -2.02122e+01    3.73870e-06

           Step           Time
       32430000    64860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64179e+03    1.86314e+04    1.23763e+04    1.12179e+03   -2.94734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44446e+03    1.04043e+05    2.77741e+05   -1.71264e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20435e+04   -1.73028e+06    3.47924e+05   -1.38236e+06   -1.16996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.10446e+02   -1.10140e+02    3.72832e-06

           Step           Time
       32435000    64870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31157e+03    1.84908e+04    1.22397e+04    1.06859e+03   -2.91980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47408e+03    1.04179e+05    2.83862e+05   -1.71919e+04   -2.15638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20183e+04   -1.73285e+06    3.48002e+05   -1.38485e+06   -1.16995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.12056e+02    1.94843e+02    3.85333e-06

           Step           Time
       32440000    64880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29775e+03    1.83678e+04    1.23588e+04    1.06977e+03   -2.85210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48655e+03    1.04305e+05    2.81152e+05   -1.71784e+04   -2.15275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21322e+04   -1.73161e+06    3.47204e+05   -1.38441e+06   -1.16992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11602e+02   -2.11723e+02    7.15151e+01    3.73229e-06

           Step           Time
       32445000    64890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62555e+03    1.83599e+04    1.23698e+04    1.06283e+03   -2.98537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39751e+03    1.04890e+05    2.80502e+05   -1.71820e+04   -2.15210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21263e+04   -1.73093e+06    3.48404e+05   -1.38253e+06   -1.16987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11813e+02    3.69979e+01    3.74528e-06

           Step           Time
       32450000    64900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81223e+03    1.82165e+04    1.23351e+04    1.02256e+03   -2.76146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44240e+03    1.03818e+05    2.79473e+05   -1.72059e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22042e+04   -1.72983e+06    3.48448e+05   -1.38138e+06   -1.16984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.12401e+02    2.71273e+01    3.67494e-06

           Step           Time
       32455000    64910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74167e+03    1.85600e+04    1.24973e+04    1.16444e+03   -2.97685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38067e+03    1.03956e+05    2.78828e+05   -1.71430e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21493e+04   -1.72963e+06    3.48337e+05   -1.38129e+06   -1.16975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10852e+02    8.41788e+00    3.65836e-06

           Step           Time
       32460000    64920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56960e+03    1.79264e+04    1.22451e+04    1.03308e+03   -2.88056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56704e+03    1.04561e+05    2.79123e+05   -1.71586e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.73185e+06    3.49122e+05   -1.38273e+06   -1.16979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.11236e+02   -1.11963e+02    3.67092e-06

           Step           Time
       32465000    64930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47145e+03    1.79471e+04    1.24257e+04    1.15301e+03   -2.82683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46680e+03    1.04096e+05    2.78553e+05   -1.71750e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20484e+04   -1.73143e+06    3.47960e+05   -1.38347e+06   -1.16979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.11640e+02   -4.80286e+01    3.79572e-06

           Step           Time
       32470000    64940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44541e+03    1.83271e+04    1.24910e+04    1.04775e+03   -2.92332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54711e+03    1.03980e+05    2.77678e+05   -1.71677e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21512e+04   -1.73158e+06    3.47901e+05   -1.38368e+06   -1.16972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.11460e+02   -5.29017e+01    3.62104e-06

           Step           Time
       32475000    64950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33216e+03    1.85087e+04    1.23931e+04    1.03764e+03   -2.83845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52293e+03    1.04756e+05    2.77810e+05   -1.71781e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23639e+04   -1.72940e+06    3.48108e+05   -1.38129e+06   -1.16960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11715e+02   -4.39665e+01    3.84350e-06

           Step           Time
       32480000    64960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48662e+03    1.81541e+04    1.21328e+04    1.05118e+03   -2.87338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56576e+03    1.04361e+05    2.78341e+05   -1.71695e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21020e+04   -1.73012e+06    3.48557e+05   -1.38156e+06   -1.16965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11504e+02    6.00885e+01    3.72051e-06

           Step           Time
       32485000    64970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72678e+03    1.80988e+04    1.23288e+04    1.16026e+03   -2.82856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60535e+03    1.04472e+05    2.78160e+05   -1.71877e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.73079e+06    3.50487e+05   -1.38031e+06   -1.16961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14548e+02   -2.11953e+02    3.68474e+01    3.76213e-06

           Step           Time
       32490000    64980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40775e+03    1.82716e+04    1.23420e+04    1.11212e+03   -2.81184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47346e+03    1.04835e+05    2.82110e+05   -1.72084e+04   -2.15309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19682e+04   -1.73059e+06    3.48733e+05   -1.38185e+06   -1.16953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.12463e+02    1.59954e+02    3.73022e-06

           Step           Time
       32495000    64990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51702e+03    1.81085e+04    1.24073e+04    1.07535e+03   -2.87217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41314e+03    1.04430e+05    2.80436e+05   -1.71438e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22290e+04   -1.72858e+06    3.49603e+05   -1.37898e+06   -1.16949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.10872e+02    2.72831e+01    3.73649e-06

           Step           Time
       32500000    65000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46857e+03    1.82685e+04    1.22695e+04    1.16267e+03   -2.94478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50422e+03    1.04161e+05    2.79219e+05   -1.71607e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20948e+04   -1.73151e+06    3.49398e+05   -1.38211e+06   -1.16952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.11287e+02   -1.95609e+01    3.61894e-06

           Step           Time
       32505000    65010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60040e+03    1.84727e+04    1.22652e+04    1.05520e+03   -2.81941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38224e+03    1.04525e+05    2.81008e+05   -1.71846e+04   -2.15328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19894e+04   -1.73198e+06    3.50715e+05   -1.38127e+06   -1.16947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14753e+02   -2.11876e+02    3.51148e+01    3.86403e-06

           Step           Time
       32510000    65020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40775e+03    1.82662e+04    1.25519e+04    1.07275e+03   -2.89041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46923e+03    1.04306e+05    2.77578e+05   -1.71641e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19691e+04   -1.73015e+06    3.48185e+05   -1.38196e+06   -1.16945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.11370e+02   -5.75994e+01    3.61539e-06

           Step           Time
       32515000    65030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44968e+03    1.82507e+04    1.23792e+04    1.10676e+03   -2.92201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55477e+03    1.04632e+05    2.78113e+05   -1.72317e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20117e+04   -1.73026e+06    3.49314e+05   -1.38095e+06   -1.16940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.13037e+02    3.63577e+01    3.82037e-06

           Step           Time
       32520000    65040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64705e+03    1.82078e+04    1.23891e+04    1.01999e+03   -2.91717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59974e+03    1.04478e+05    2.79295e+05   -1.71622e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21931e+04   -1.72830e+06    3.48334e+05   -1.37997e+06   -1.16941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.11326e+02    2.81078e+01    3.74228e-06

           Step           Time
       32525000    65050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50307e+03    1.81498e+04    1.24360e+04    1.08880e+03   -2.89991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46965e+03    1.04417e+05    2.78528e+05   -1.71842e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23107e+04   -1.72964e+06    3.49140e+05   -1.38050e+06   -1.16937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11865e+02    2.68236e+01    3.81785e-06

           Step           Time
       32530000    65060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54894e+03    1.82330e+04    1.24622e+04    1.15510e+03   -2.92700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47183e+03    1.04139e+05    2.77406e+05   -1.71510e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23117e+04   -1.72833e+06    3.48558e+05   -1.37977e+06   -1.16929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11048e+02   -8.17051e+01    3.75960e-06

           Step           Time
       32535000    65070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49589e+03    1.84546e+04    1.24519e+04    1.09218e+03   -2.96208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47196e+03    1.04410e+05    2.79134e+05   -1.71792e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21349e+04   -1.73082e+06    3.49250e+05   -1.38157e+06   -1.16933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11744e+02    6.46309e+00    3.78226e-06

           Step           Time
       32540000    65080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60337e+03    1.83673e+04    1.24763e+04    1.12431e+03   -2.99863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59103e+03    1.04254e+05    2.80178e+05   -1.71408e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22388e+04   -1.72806e+06    3.48790e+05   -1.37927e+06   -1.16925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10798e+02    7.85010e+01    3.67791e-06

           Step           Time
       32545000    65090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52964e+03    1.80723e+04    1.23929e+04    1.02847e+03   -2.95895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52716e+03    1.04686e+05    2.80507e+05   -1.71478e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22891e+04   -1.73054e+06    3.49836e+05   -1.38070e+06   -1.16928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13964e+02   -2.10971e+02    9.68383e+01    3.81153e-06

           Step           Time
       32550000    65100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40949e+03    1.81989e+04    1.25918e+04    1.14453e+03   -2.99867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42628e+03    1.04850e+05    2.77331e+05   -1.71935e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20449e+04   -1.73013e+06    3.48878e+05   -1.38125e+06   -1.16924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.12095e+02   -2.03163e+01    3.79499e-06

           Step           Time
       32555000    65110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42426e+03    1.88684e+04    1.26560e+04    1.01176e+03   -2.94247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57889e+03    1.04220e+05    2.80339e+05   -1.71794e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20173e+04   -1.72948e+06    3.49198e+05   -1.38028e+06   -1.16918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11749e+02    1.10843e+02    3.96805e-06

           Step           Time
       32560000    65120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64590e+03    1.84562e+04    1.26434e+04    1.05708e+03   -2.88807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37613e+03    1.04022e+05    2.77899e+05   -1.71010e+04   -2.14419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21613e+04   -1.72592e+06    3.49329e+05   -1.37659e+06   -1.16916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.09821e+02   -7.87052e+01    3.74230e-06

           Step           Time
       32565000    65130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45927e+03    1.84405e+04    1.23429e+04    1.10165e+03   -2.94685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52269e+03    1.04356e+05    2.80061e+05   -1.71042e+04   -2.15139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22910e+04   -1.73086e+06    3.47873e+05   -1.38299e+06   -1.16910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.09900e+02   -1.94624e+01    3.65232e-06

           Step           Time
       32570000    65140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70671e+03    1.81280e+04    1.24052e+04    1.08004e+03   -3.00373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48560e+03    1.04045e+05    2.77226e+05   -1.71523e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.72837e+06    3.48532e+05   -1.37984e+06   -1.16910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.11081e+02   -5.08266e+01    3.76175e-06

           Step           Time
       32575000    65150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63249e+03    1.82481e+04    1.24002e+04    1.04909e+03   -2.97107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51432e+03    1.04124e+05    2.79993e+05   -1.71279e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20785e+04   -1.73172e+06    3.48219e+05   -1.38350e+06   -1.16906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.10483e+02   -4.59561e+01    3.77635e-06

           Step           Time
       32580000    65160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57130e+03    1.82309e+04    1.24496e+04    1.07135e+03   -2.91399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61211e+03    1.04288e+05    2.78982e+05   -1.71746e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20985e+04   -1.73198e+06    3.49109e+05   -1.38288e+06   -1.16907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11630e+02   -6.62712e+00    3.68928e-06

           Step           Time
       32585000    65170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65612e+03    1.82906e+04    1.25615e+04    1.06491e+03   -2.87560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44737e+03    1.03964e+05    2.79670e+05   -1.71768e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20062e+04   -1.73115e+06    3.48558e+05   -1.38259e+06   -1.16898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11683e+02   -6.55413e+01    3.68830e-06

           Step           Time
       32590000    65180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69446e+03    1.82581e+04    1.25150e+04    1.16759e+03   -2.83273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65598e+03    1.04135e+05    2.80253e+05   -1.71645e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.72973e+06    3.50017e+05   -1.37971e+06   -1.16899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14127e+02   -2.11381e+02    2.47061e+01    3.71529e-06

           Step           Time
       32595000    65190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42236e+03    1.84324e+04    1.25128e+04    1.09265e+03   -2.86988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41087e+03    1.04196e+05    2.80193e+05   -1.71871e+04   -2.15182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.73158e+06    3.48758e+05   -1.38283e+06   -1.16897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11937e+02   -1.98747e+01    3.86728e-06

           Step           Time
       32600000    65200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52338e+03    1.82236e+04    1.24655e+04    1.13885e+03   -2.84863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44007e+03    1.04164e+05    2.78009e+05   -1.71537e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20158e+04   -1.72746e+06    3.50723e+05   -1.37673e+06   -1.16897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14761e+02   -2.11117e+02   -7.68079e+01    3.97203e-06

           Step           Time
       32605000    65210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48011e+03    1.80967e+04    1.24754e+04    1.06986e+03   -2.80264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47281e+03    1.04174e+05    2.79882e+05   -1.71774e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21776e+04   -1.73012e+06    3.47364e+05   -1.38276e+06   -1.16893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11745e+02   -2.11697e+02    5.00584e+01    3.67475e-06

           Step           Time
       32610000    65220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48441e+03    1.81283e+04    1.25507e+04    1.08737e+03   -2.87952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54526e+03    1.03849e+05    2.81980e+05   -1.71794e+04   -2.15287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.73120e+06    3.48109e+05   -1.38309e+06   -1.16886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.11748e+02    1.40019e+02    3.77205e-06

           Step           Time
       32615000    65230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47944e+03    1.79954e+04    1.26186e+04    1.15541e+03   -2.91600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43581e+03    1.04389e+05    2.80757e+05   -1.71774e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21212e+04   -1.72988e+06    3.49977e+05   -1.37990e+06   -1.16888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.11698e+02    5.63591e+01    3.78104e-06

           Step           Time
       32620000    65240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50008e+03    1.85924e+04    1.25200e+04    1.06592e+03   -2.82595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39991e+03    1.03598e+05    2.79137e+05   -1.71995e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22405e+04   -1.73102e+06    3.49089e+05   -1.38193e+06   -1.16879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.12242e+02   -8.69184e+00    3.80705e-06

           Step           Time
       32625000    65250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38712e+03    1.81892e+04    1.24176e+04    1.04047e+03   -2.78719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49335e+03    1.04316e+05    2.78325e+05   -1.71839e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19936e+04   -1.73091e+06    3.46780e+05   -1.38413e+06   -1.16882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11222e+02   -2.11858e+02   -5.06107e+01    3.70116e-06

           Step           Time
       32630000    65260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52969e+03    1.80557e+04    1.24012e+04    1.07495e+03   -2.89325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51401e+03    1.04286e+05    2.80598e+05   -1.71592e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.73081e+06    3.50512e+05   -1.38029e+06   -1.16878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14571e+02   -2.11252e+02    7.22038e+01    3.78996e-06

           Step           Time
       32635000    65270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32458e+03    1.84695e+04    1.24139e+04    1.05369e+03   -2.96684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53563e+03    1.04240e+05    2.79590e+05   -1.71419e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19850e+04   -1.72917e+06    3.48777e+05   -1.38039e+06   -1.16874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.10825e+02    4.89490e+01    3.72662e-06

           Step           Time
       32640000    65280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59906e+03    1.79032e+04    1.23914e+04    1.13234e+03   -2.84862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46753e+03    1.04360e+05    2.78644e+05   -1.71392e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20436e+04   -1.73001e+06    3.48114e+05   -1.38190e+06   -1.16875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.10759e+02   -5.31175e+01    3.67175e-06

           Step           Time
       32645000    65290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40448e+03    1.88006e+04    1.24719e+04    1.15620e+03   -2.90131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55255e+03    1.04010e+05    2.78592e+05   -1.71792e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21691e+04   -1.72885e+06    3.48849e+05   -1.38000e+06   -1.16868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.11743e+02    3.73913e+01    3.69153e-06

           Step           Time
       32650000    65300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51922e+03    1.81383e+04    1.24843e+04    1.07568e+03   -2.96172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48230e+03    1.04109e+05    2.79819e+05   -1.71578e+04   -2.15295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20274e+04   -1.73341e+06    3.47205e+05   -1.38621e+06   -1.16867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11603e+02   -2.11217e+02   -9.41014e+00    3.84783e-06

           Step           Time
       32655000    65310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45694e+03    1.83341e+04    1.24280e+04    1.07463e+03   -2.78210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48738e+03    1.04205e+05    2.79673e+05   -1.71403e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19770e+04   -1.72982e+06    3.48355e+05   -1.38146e+06   -1.16863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10786e+02    4.32486e+01    3.63532e-06

           Step           Time
       32660000    65320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59480e+03    1.83623e+04    1.23199e+04    1.14562e+03   -2.90305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56369e+03    1.04056e+05    2.78755e+05   -1.72013e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.72949e+06    3.49809e+05   -1.37968e+06   -1.16862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.12288e+02    6.74218e+01    3.75083e-06

           Step           Time
       32665000    65330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65499e+03    1.84815e+04    1.24534e+04    1.03917e+03   -2.87203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39737e+03    1.04347e+05    2.76936e+05   -1.71206e+04   -2.14427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21661e+04   -1.72679e+06    3.48719e+05   -1.37807e+06   -1.16857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10302e+02   -8.67289e+01    3.71485e-06

           Step           Time
       32670000    65340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55585e+03    1.84371e+04    1.24420e+04    1.11278e+03   -2.89237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35168e+03    1.04673e+05    2.79244e+05   -1.71676e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20421e+04   -1.72940e+06    3.48562e+05   -1.38084e+06   -1.16852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11458e+02    2.81134e+01    3.78111e-06

           Step           Time
       32675000    65350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26669e+03    1.82731e+04    1.24557e+04    1.02570e+03   -2.89216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62067e+03    1.04832e+05    2.78131e+05   -1.71927e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20599e+04   -1.73110e+06    3.49977e+05   -1.38113e+06   -1.16855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14091e+02   -2.12075e+02    5.55585e+01    3.79939e-06

           Step           Time
       32680000    65360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75222e+03    1.84100e+04    1.24139e+04    1.05473e+03   -2.82005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37267e+03    1.04684e+05    2.79015e+05   -1.71698e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20503e+04   -1.72942e+06    3.47762e+05   -1.38166e+06   -1.16849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12103e+02   -2.11512e+02   -5.73928e+01    3.84800e-06

           Step           Time
       32685000    65370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73912e+03    1.85298e+04    1.24865e+04    1.06212e+03   -2.77983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50184e+03    1.04470e+05    2.78677e+05   -1.71852e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19682e+04   -1.72905e+06    3.48484e+05   -1.38057e+06   -1.16848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11892e+02    2.71863e+00    3.75943e-06

           Step           Time
       32690000    65380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41140e+03    1.82354e+04    1.24852e+04    1.06699e+03   -2.84425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39163e+03    1.04105e+05    2.80606e+05   -1.71467e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21937e+04   -1.73028e+06    3.49967e+05   -1.38031e+06   -1.16847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14082e+02   -2.10943e+02    7.50573e+01    3.89629e-06

           Step           Time
       32695000    65390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82802e+03    1.83174e+04    1.24592e+04    1.14767e+03   -2.90963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41067e+03    1.04645e+05    2.77708e+05   -1.71730e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21848e+04   -1.72678e+06    3.50570e+05   -1.37621e+06   -1.16841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14623e+02   -2.11590e+02    3.95458e+01    3.85590e-06

           Step           Time
       32700000    65400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69842e+03    1.82737e+04    1.23821e+04    1.11750e+03   -2.81340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46471e+03    1.04129e+05    2.77220e+05   -1.71400e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20286e+04   -1.73093e+06    3.48833e+05   -1.38210e+06   -1.16843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10778e+02   -8.90166e+01    3.78776e-06

           Step           Time
       32705000    65410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55988e+03    1.85689e+04    1.25149e+04    1.12552e+03   -2.94234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55324e+03    1.04054e+05    2.81275e+05   -1.72116e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22377e+04   -1.73024e+06    3.48281e+05   -1.38196e+06   -1.16836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.12541e+02    1.98614e+02    3.88637e-06

           Step           Time
       32710000    65420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58002e+03    1.83105e+04    1.24376e+04    1.12381e+03   -2.90759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50372e+03    1.04025e+05    2.80158e+05   -1.71966e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21679e+04   -1.73067e+06    3.47149e+05   -1.38353e+06   -1.16831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.12172e+02    2.39508e+01    3.55153e-06

           Step           Time
       32715000    65430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72724e+03    1.85672e+04    1.23885e+04    1.09670e+03   -2.92356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40603e+03    1.04398e+05    2.78844e+05   -1.71594e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20843e+04   -1.72934e+06    3.50498e+05   -1.37884e+06   -1.16833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14558e+02   -2.11256e+02    9.43167e-01    3.70251e-06

           Step           Time
       32720000    65440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49381e+03    1.79489e+04    1.23833e+04    1.09486e+03   -2.79904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51706e+03    1.04522e+05    2.76848e+05   -1.71472e+04   -2.14549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22599e+04   -1.72837e+06    3.47477e+05   -1.38090e+06   -1.16832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11847e+02   -2.10955e+02   -1.11769e+02    3.82331e-06

           Step           Time
       32725000    65450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57203e+03    1.82147e+04    1.22866e+04    1.07171e+03   -2.93671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43268e+03    1.04737e+05    2.78394e+05   -1.71618e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22059e+04   -1.72880e+06    3.49702e+05   -1.37910e+06   -1.16829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.11314e+02   -2.20506e+01    3.81188e-06

           Step           Time
       32730000    65460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65212e+03    1.82645e+04    1.24294e+04    1.02046e+03   -2.87237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65715e+03    1.03971e+05    2.79673e+05   -1.72182e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20272e+04   -1.73055e+06    3.48793e+05   -1.38176e+06   -1.16825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.12705e+02    8.43423e+01    3.70699e-06

           Step           Time
       32735000    65470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65989e+03    1.81642e+04    1.24550e+04    1.12059e+03   -2.93553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41402e+03    1.04491e+05    2.79730e+05   -1.71478e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22876e+04   -1.72867e+06    3.48462e+05   -1.38020e+06   -1.16823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.10970e+02    4.69364e+00    3.75931e-06

           Step           Time
       32740000    65480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50124e+03    1.83464e+04    1.24933e+04    1.13882e+03   -2.86508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47554e+03    1.04155e+05    2.78295e+05   -1.71951e+04   -2.14692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22142e+04   -1.72836e+06    3.48826e+05   -1.37953e+06   -1.16821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.12134e+02    7.04079e-01    3.65244e-06

           Step           Time
       32745000    65490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55473e+03    1.82004e+04    1.22544e+04    1.07180e+03   -2.81985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49972e+03    1.04815e+05    2.80212e+05   -1.71781e+04   -2.15162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20144e+04   -1.73099e+06    3.48349e+05   -1.38264e+06   -1.16815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11717e+02    4.08291e+01    3.84009e-06

           Step           Time
       32750000    65500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58860e+03    1.84416e+04    1.22947e+04    1.02447e+03   -2.98171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40736e+03    1.04054e+05    2.75578e+05   -1.71713e+04   -2.14370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22729e+04   -1.72819e+06    3.48991e+05   -1.37920e+06   -1.16817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11549e+02   -1.23525e+02    3.73913e-06

           Step           Time
       32755000    65510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24778e+03    1.91010e+04    1.22925e+04    1.11248e+03   -3.01696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53067e+03    1.04326e+05    2.80890e+05   -1.71411e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19808e+04   -1.73040e+06    3.49813e+05   -1.38058e+06   -1.16810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.10806e+02    7.47300e+01    3.81397e-06

           Step           Time
       32760000    65520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29640e+03    1.87267e+04    1.23619e+04    1.12241e+03   -2.89203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53203e+03    1.04043e+05    2.76521e+05   -1.71724e+04   -2.14496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22153e+04   -1.72821e+06    3.49568e+05   -1.37864e+06   -1.16810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.11576e+02   -7.87302e+01    3.86666e-06

           Step           Time
       32765000    65530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76611e+03    1.79929e+04    1.22546e+04    1.07952e+03   -2.82329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42207e+03    1.04395e+05    2.77428e+05   -1.71282e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22309e+04   -1.72998e+06    3.48632e+05   -1.38134e+06   -1.16807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.10490e+02   -1.05247e+02    3.67405e-06

           Step           Time
       32770000    65540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56102e+03    1.81451e+04    1.26719e+04    1.21832e+03   -2.95755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55229e+03    1.04826e+05    2.80386e+05   -1.71597e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20407e+04   -1.72961e+06    3.49819e+05   -1.37979e+06   -1.16803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13949e+02   -2.11262e+02    8.91936e+01    3.78504e-06

           Step           Time
       32775000    65550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73967e+03    1.84265e+04    1.22944e+04    1.16199e+03   -2.83528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47098e+03    1.04158e+05    2.79049e+05   -1.71413e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21921e+04   -1.72712e+06    3.49993e+05   -1.37713e+06   -1.16799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14105e+02   -2.10810e+02   -2.58312e+01    3.92065e-06

           Step           Time
       32780000    65560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53160e+03    1.81285e+04    1.23527e+04    1.10084e+03   -2.96758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54889e+03    1.04111e+05    2.81003e+05   -1.71565e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20286e+04   -1.73006e+06    3.48246e+05   -1.38182e+06   -1.16800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11183e+02    9.54561e+01    3.84317e-06

           Step           Time
       32785000    65570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42555e+03    1.79976e+04    1.24339e+04    1.11508e+03   -2.89293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36528e+03    1.04388e+05    2.80420e+05   -1.71821e+04   -2.15276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20016e+04   -1.73269e+06    3.47205e+05   -1.38549e+06   -1.16795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11603e+02   -2.11815e+02    2.89201e+01    3.73454e-06

           Step           Time
       32790000    65580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55683e+03    1.83865e+04    1.22463e+04    1.08374e+03   -2.82463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48929e+03    1.04038e+05    2.75831e+05   -1.71249e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20209e+04   -1.72929e+06    3.48029e+05   -1.38126e+06   -1.16790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.10408e+02   -1.83094e+02    3.84080e-06

           Step           Time
       32795000    65590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29975e+03    1.79981e+04    1.25421e+04    1.08390e+03   -2.94841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51273e+03    1.04520e+05    2.78194e+05   -1.71456e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18936e+04   -1.72973e+06    3.47864e+05   -1.38187e+06   -1.16791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.10917e+02   -1.29267e+01    3.88507e-06

           Step           Time
       32800000    65600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38025e+03    1.82375e+04    1.24075e+04    1.07992e+03   -2.89636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59674e+03    1.04947e+05    2.77576e+05   -1.71763e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21081e+04   -1.72995e+06    3.49041e+05   -1.38091e+06   -1.16784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11672e+02   -7.23163e+01    3.85033e-06

           Step           Time
       32805000    65610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54026e+03    1.84779e+04    1.24393e+04    1.13418e+03   -2.87421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43134e+03    1.04541e+05    2.81380e+05   -1.71592e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21154e+04   -1.72862e+06    3.49389e+05   -1.37923e+06   -1.16780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11251e+02    6.96601e+01    3.70081e-06

           Step           Time
       32810000    65620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57522e+03    1.84163e+04    1.23222e+04    1.04556e+03   -2.86417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43086e+03    1.04079e+05    2.80611e+05   -1.71548e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22273e+04   -1.72799e+06    3.47891e+05   -1.38010e+06   -1.16776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11142e+02    1.12262e+02    3.62910e-06

           Step           Time
       32815000    65630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53128e+03    1.82424e+04    1.22771e+04    1.05463e+03   -2.81580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56943e+03    1.04274e+05    2.79445e+05   -1.71353e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20908e+04   -1.73090e+06    3.46981e+05   -1.38392e+06   -1.16774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11402e+02   -2.10664e+02    1.43519e+01    3.76696e-06

           Step           Time
       32820000    65640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57476e+03    1.83118e+04    1.22291e+04    1.03052e+03   -2.82350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44086e+03    1.04160e+05    2.79890e+05   -1.71734e+04   -2.15301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19308e+04   -1.73344e+06    3.49074e+05   -1.38436e+06   -1.16775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11600e+02   -4.22781e+01    3.79040e-06

           Step           Time
       32825000    65650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85357e+03    1.83390e+04    1.22831e+04    1.04236e+03   -2.95901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40436e+03    1.04085e+05    2.79999e+05   -1.71339e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21139e+04   -1.72805e+06    3.48902e+05   -1.37914e+06   -1.16768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.10629e+02    1.88617e+01    3.63314e-06

           Step           Time
       32830000    65660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23441e+03    1.83017e+04    1.24351e+04    1.14961e+03   -2.80701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43854e+03    1.04286e+05    2.80314e+05   -1.71303e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23260e+04   -1.72829e+06    3.48591e+05   -1.37970e+06   -1.16768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10540e+02    6.08470e+01    3.82517e-06

           Step           Time
       32835000    65670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72227e+03    1.84263e+04    1.24771e+04    1.08864e+03   -2.94643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45505e+03    1.03875e+05    2.77955e+05   -1.71490e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21190e+04   -1.72994e+06    3.48731e+05   -1.38121e+06   -1.16766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.10999e+02   -8.57819e+01    3.97846e-06

           Step           Time
       32840000    65680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62571e+03    1.78144e+04    1.24424e+04    1.04128e+03   -2.81468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45266e+03    1.04320e+05    2.78865e+05   -1.71572e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19494e+04   -1.72953e+06    3.48237e+05   -1.38129e+06   -1.16766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11201e+02   -2.99141e+01    3.81155e-06

           Step           Time
       32845000    65690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63673e+03    1.84841e+04    1.24581e+04    1.08569e+03   -2.78820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41507e+03    1.03896e+05    2.79536e+05   -1.71401e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22746e+04   -1.72952e+06    3.49686e+05   -1.37984e+06   -1.16762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.10782e+02   -7.81630e+00    3.76381e-06

           Step           Time
       32850000    65700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44991e+03    1.82487e+04    1.23795e+04    1.13407e+03   -2.88407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57224e+03    1.04505e+05    2.78724e+05   -1.71471e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20577e+04   -1.73150e+06    3.47990e+05   -1.38351e+06   -1.16755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.10954e+02   -2.04275e+01    3.66676e-06

           Step           Time
       32855000    65710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55337e+03    1.80714e+04    1.24337e+04    1.04906e+03   -2.91281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49471e+03    1.04335e+05    2.80726e+05   -1.71642e+04   -2.15237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19312e+04   -1.73186e+06    3.48027e+05   -1.38383e+06   -1.16753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11374e+02    1.04631e+02    3.74596e-06

           Step           Time
       32860000    65720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31108e+03    1.83958e+04    1.24869e+04    1.10779e+03   -2.81793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55749e+03    1.03975e+05    2.80336e+05   -1.71455e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22298e+04   -1.73151e+06    3.47737e+05   -1.38377e+06   -1.16749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.10915e+02    7.87766e+01    3.87344e-06

           Step           Time
       32865000    65730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89969e+03    1.84110e+04    1.24018e+04    1.09618e+03   -2.96223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39486e+03    1.04047e+05    2.80640e+05   -1.71723e+04   -2.15294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20256e+04   -1.73216e+06    3.49865e+05   -1.38230e+06   -1.16746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13991e+02   -2.11572e+02   -3.83322e+01    3.75557e-06

           Step           Time
       32870000    65740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68463e+03    1.83991e+04    1.22801e+04    1.11982e+03   -2.91908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39466e+03    1.04168e+05    2.81249e+05   -1.71304e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22117e+04   -1.72877e+06    3.48684e+05   -1.38009e+06   -1.16746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.10544e+02    7.37774e+01    3.74312e-06

           Step           Time
       32875000    65750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48050e+03    1.82078e+04    1.24817e+04    1.14603e+03   -2.87456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46312e+03    1.03865e+05    2.77966e+05   -1.71300e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20554e+04   -1.72998e+06    3.47798e+05   -1.38218e+06   -1.16743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.10533e+02   -9.41179e+01    3.71711e-06

           Step           Time
       32880000    65760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51524e+03    1.82541e+04    1.23804e+04    1.07407e+03   -2.86987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50899e+03    1.03978e+05    2.80218e+05   -1.71982e+04   -2.15293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20097e+04   -1.73306e+06    3.48749e+05   -1.38431e+06   -1.16739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.12210e+02    2.27779e+01    3.72286e-06

           Step           Time
       32885000    65770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56893e+03    1.81432e+04    1.23951e+04    1.10824e+03   -2.89936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55396e+03    1.04336e+05    2.80271e+05   -1.71537e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20671e+04   -1.73094e+06    3.48282e+05   -1.38265e+06   -1.16734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11114e+02    2.96723e+00    3.73971e-06

           Step           Time
       32890000    65780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59074e+03    1.78824e+04    1.24115e+04    1.10897e+03   -2.82021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38161e+03    1.04144e+05    2.80057e+05   -1.71780e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20840e+04   -1.73263e+06    3.48908e+05   -1.38372e+06   -1.16735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11713e+02   -4.03099e+01    3.81671e-06

           Step           Time
       32895000    65790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62059e+03    1.81365e+04    1.24191e+04    1.10584e+03   -2.78475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48100e+03    1.04260e+05    2.79496e+05   -1.71567e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21524e+04   -1.72935e+06    3.48330e+05   -1.38102e+06   -1.16731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.11190e+02   -1.33286e+01    3.96905e-06

           Step           Time
       32900000    65800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45053e+03    1.85821e+04    1.24926e+04    1.14471e+03   -2.96554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61070e+03    1.03613e+05    2.79351e+05   -1.71721e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20104e+04   -1.73016e+06    3.49975e+05   -1.38019e+06   -1.16726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11567e+02    1.06283e+02    3.97387e-06

           Step           Time
       32905000    65810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50998e+03    1.83794e+04    1.22865e+04    1.07422e+03   -2.90934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54539e+03    1.03495e+05    2.80866e+05   -1.71763e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21859e+04   -1.72897e+06    3.49224e+05   -1.37975e+06   -1.16722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.11671e+02    9.08757e+01    3.81327e-06

           Step           Time
       32910000    65820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46936e+03    1.81074e+04    1.24326e+04    1.06651e+03   -2.84279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50799e+03    1.04316e+05    2.78799e+05   -1.71681e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.73127e+06    3.50967e+05   -1.38030e+06   -1.16723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14980e+02   -2.11469e+02   -1.81353e+00    3.78581e-06

           Step           Time
       32915000    65830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47807e+03    1.81788e+04    1.24371e+04    1.18416e+03   -2.87922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47052e+03    1.03938e+05    2.80661e+05   -1.71413e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19102e+04   -1.72851e+06    3.46579e+05   -1.38193e+06   -1.16712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11041e+02   -2.10811e+02    4.55398e+01    3.81082e-06

           Step           Time
       32920000    65840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45182e+03    1.87581e+04    1.25807e+04    1.20907e+03   -2.96936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58961e+03    1.03715e+05    2.77343e+05   -1.71404e+04   -2.14399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21700e+04   -1.72628e+06    3.50931e+05   -1.37535e+06   -1.16712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14947e+02   -2.10787e+02   -3.20879e+01    3.88119e-06

           Step           Time
       32925000    65850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78220e+03    1.81303e+04    1.24037e+04    1.05779e+03   -2.90264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36342e+03    1.03433e+05    2.82062e+05   -1.71725e+04   -2.15182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21247e+04   -1.73053e+06    3.47872e+05   -1.38266e+06   -1.16709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.11579e+02    9.32930e+01    3.81854e-06

           Step           Time
       32930000    65860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39078e+03    1.86439e+04    1.23110e+04    1.05263e+03   -2.93986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50774e+03    1.03694e+05    2.81322e+05   -1.71631e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.73127e+06    3.48205e+05   -1.38306e+06   -1.16704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.11348e+02    7.53428e+01    3.82597e-06

           Step           Time
       32935000    65870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52742e+03    1.82541e+04    1.24432e+04    1.00323e+03   -2.88562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51339e+03    1.03952e+05    2.80286e+05   -1.71866e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20222e+04   -1.73122e+06    3.46960e+05   -1.38426e+06   -1.16701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11383e+02   -2.11925e+02    5.71135e+01    3.75078e-06

           Step           Time
       32940000    65880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82536e+03    1.85648e+04    1.24633e+04    1.13593e+03   -2.96683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49686e+03    1.02958e+05    2.81017e+05   -1.71878e+04   -2.15279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18201e+04   -1.73267e+06    3.48474e+05   -1.38419e+06   -1.16700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11956e+02   -1.14738e+00    3.75669e-06

           Step           Time
       32945000    65890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70656e+03    1.83649e+04    1.25464e+04    1.12423e+03   -3.02981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44526e+03    1.03733e+05    2.75451e+05   -1.71403e+04   -2.14422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22174e+04   -1.72881e+06    3.49118e+05   -1.37969e+06   -1.16691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.10786e+02   -1.95012e+02    3.85334e-06

           Step           Time
       32950000    65900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75322e+03    1.82487e+04    1.23875e+04    1.15317e+03   -2.83639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49090e+03    1.03811e+05    2.77287e+05   -1.71572e+04   -2.14584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21174e+04   -1.72859e+06    3.48992e+05   -1.37960e+06   -1.16688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.11201e+02   -1.27920e+02    3.66531e-06

           Step           Time
       32955000    65910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37396e+03    1.85570e+04    1.25478e+04    1.07467e+03   -2.91606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58860e+03    1.03522e+05    2.79628e+05   -1.71465e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23107e+04   -1.73067e+06    3.51557e+05   -1.37912e+06   -1.16687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15509e+02   -2.10938e+02    7.12356e+01    3.82576e-06

           Step           Time
       32960000    65920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65062e+03    1.81927e+04    1.25960e+04    9.82486e+02   -2.97199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45708e+03    1.03832e+05    2.77481e+05   -1.71252e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19245e+04   -1.73163e+06    3.48247e+05   -1.38339e+06   -1.16689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.10415e+02   -1.19292e+02    3.77431e-06

           Step           Time
       32965000    65930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48581e+03    1.84330e+04    1.24707e+04    1.14310e+03   -2.83879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45843e+03    1.03870e+05    2.76288e+05   -1.71247e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20820e+04   -1.72975e+06    3.49345e+05   -1.38041e+06   -1.16680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.10403e+02   -1.74449e+02    3.81063e-06

           Step           Time
       32970000    65940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60086e+03    1.80324e+04    1.24465e+04    1.10571e+03   -2.99482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48834e+03    1.03923e+05    2.79570e+05   -1.71296e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21692e+04   -1.73073e+06    3.49116e+05   -1.38162e+06   -1.16677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.10525e+02   -2.77776e+01    3.83585e-06

           Step           Time
       32975000    65950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60801e+03    1.83292e+04    1.26079e+04    1.05363e+03   -2.80672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33860e+03    1.03844e+05    2.79846e+05   -1.71642e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22187e+04   -1.73102e+06    3.47494e+05   -1.38353e+06   -1.16674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11862e+02   -2.11373e+02   -4.89447e+01    3.75744e-06

           Step           Time
       32980000    65960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66997e+03    1.83014e+04    1.25950e+04    1.01836e+03   -2.89148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50144e+03    1.03949e+05    2.77482e+05   -1.71492e+04   -2.14417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21531e+04   -1.72654e+06    3.47689e+05   -1.37886e+06   -1.16675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.11006e+02   -4.38231e+01    4.01302e-06

           Step           Time
       32985000    65970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76234e+03    1.84570e+04    1.23083e+04    1.12417e+03   -2.90588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49321e+03    1.03932e+05    2.77317e+05   -1.71854e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22031e+04   -1.73011e+06    3.50232e+05   -1.37988e+06   -1.16669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14320e+02   -2.11896e+02   -4.77931e+01    3.73491e-06

           Step           Time
       32990000    65980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45349e+03    1.83249e+04    1.25605e+04    1.05181e+03   -2.99330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53352e+03    1.04019e+05    2.78862e+05   -1.71351e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19882e+04   -1.73054e+06    3.49055e+05   -1.38148e+06   -1.16662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.10659e+02   -1.56436e+01    3.79375e-06

           Step           Time
       32995000    65990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70815e+03    1.83562e+04    1.24173e+04    1.11226e+03   -2.84200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46422e+03    1.04195e+05    2.79589e+05   -1.71583e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20910e+04   -1.73044e+06    3.50024e+05   -1.38041e+06   -1.16660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14133e+02   -2.11229e+02   -9.66315e+00    3.76872e-06

           Step           Time
       33000000    66000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47269e+03    1.83088e+04    1.23241e+04    9.98260e+02   -2.86111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46366e+03    1.04401e+05    2.79688e+05   -1.72098e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17916e+04   -1.73209e+06    3.48417e+05   -1.38367e+06   -1.16661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.12498e+02   -2.80413e+01    3.74570e-06

           Step           Time
       33005000    66010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78614e+03    1.81676e+04    1.22931e+04    9.81059e+02   -2.90865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52910e+03    1.04272e+05    2.78097e+05   -1.71342e+04   -2.14710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.72895e+06    3.47833e+05   -1.38112e+06   -1.16654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.10636e+02   -5.28620e+01    3.93224e-06

           Step           Time
       33010000    66020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42517e+03    1.84498e+04    1.24117e+04    1.16686e+03   -3.02504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47767e+03    1.04049e+05    2.78459e+05   -1.71121e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23469e+04   -1.72811e+06    3.47243e+05   -1.38086e+06   -1.16653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11637e+02   -2.10094e+02   -4.97697e+01    3.81929e-06

           Step           Time
       33015000    66030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52860e+03    1.81483e+04    1.23401e+04    1.14751e+03   -2.85645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64459e+03    1.03975e+05    2.79850e+05   -1.71837e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19568e+04   -1.73118e+06    3.48877e+05   -1.38230e+06   -1.16650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.11855e+02    7.57677e+01    3.84349e-06

           Step           Time
       33020000    66040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31137e+03    1.90160e+04    1.22784e+04    1.07172e+03   -2.79623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53001e+03    1.04285e+05    2.78574e+05   -1.71557e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22206e+04   -1.73135e+06    3.48538e+05   -1.38281e+06   -1.16647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11164e+02   -1.31221e+01    3.82581e-06

           Step           Time
       33025000    66050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64241e+03    1.82856e+04    1.25513e+04    1.08950e+03   -2.89767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44457e+03    1.04375e+05    2.78863e+05   -1.71777e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20577e+04   -1.73049e+06    3.49322e+05   -1.38117e+06   -1.16642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.11707e+02   -1.18740e+01    3.83417e-06

           Step           Time
       33030000    66060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47469e+03    1.82933e+04    1.25368e+04    1.08921e+03   -2.88642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59410e+03    1.04122e+05    2.77740e+05   -1.71363e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20135e+04   -1.72847e+06    3.49836e+05   -1.37864e+06   -1.16641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13965e+02   -2.10689e+02   -2.27241e+01    3.87961e-06

           Step           Time
       33035000    66070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62718e+03    1.84647e+04    1.25310e+04    1.02827e+03   -2.86856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47885e+03    1.04373e+05    2.79517e+05   -1.71700e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20299e+04   -1.72722e+06    3.49749e+05   -1.37747e+06   -1.16638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11517e+02    2.72409e+01    3.93762e-06

           Step           Time
       33040000    66080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29803e+03    1.81295e+04    1.24534e+04    1.13166e+03   -2.88815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50677e+03    1.04454e+05    2.79122e+05   -1.71099e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19753e+04   -1.72826e+06    3.48581e+05   -1.37968e+06   -1.16634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.10040e+02   -6.79248e+00    3.79004e-06

           Step           Time
       33045000    66090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52764e+03    1.87375e+04    1.24570e+04    1.11107e+03   -2.90046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47816e+03    1.04079e+05    2.79999e+05   -1.71958e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21278e+04   -1.73000e+06    3.49830e+05   -1.38017e+06   -1.16628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.12152e+02    2.64141e+01    3.76060e-06

           Step           Time
       33050000    66100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57306e+03    1.82303e+04    1.25616e+04    1.05988e+03   -2.82225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52065e+03    1.04214e+05    2.78048e+05   -1.71768e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20768e+04   -1.72967e+06    3.50169e+05   -1.37951e+06   -1.16626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14263e+02   -2.11683e+02   -6.19997e+00    3.74246e-06

           Step           Time
       33055000    66110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60380e+03    1.83682e+04    1.25755e+04    1.04966e+03   -2.79611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46768e+03    1.04879e+05    2.77865e+05   -1.71456e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22653e+04   -1.72718e+06    3.48893e+05   -1.37828e+06   -1.16623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10916e+02   -1.88372e+01    3.85865e-06

           Step           Time
       33060000    66120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69975e+03    1.87888e+04    1.23825e+04    1.10560e+03   -2.85391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45570e+03    1.04333e+05    2.77801e+05   -1.71609e+04   -2.14652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22257e+04   -1.72775e+06    3.49000e+05   -1.37875e+06   -1.16618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11292e+02    5.05545e+00    3.73751e-06

           Step           Time
       33065000    66130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43390e+03    1.80665e+04    1.24407e+04    1.09559e+03   -2.94089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37034e+03    1.04376e+05    2.79976e+05   -1.72091e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21753e+04   -1.72924e+06    3.48212e+05   -1.38103e+06   -1.16620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.12480e+02    2.93639e+01    3.76724e-06

           Step           Time
       33070000    66140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54201e+03    1.80658e+04    1.22661e+04    1.03089e+03   -2.88489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51756e+03    1.04323e+05    2.78726e+05   -1.71521e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.73196e+06    3.47387e+05   -1.38457e+06   -1.16616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11766e+02   -2.11075e+02   -1.14820e+02    3.72372e-06

           Step           Time
       33075000    66150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41462e+03    1.84937e+04    1.23336e+04    1.02783e+03   -2.79879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56054e+03    1.04394e+05    2.78373e+05   -1.71584e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20110e+04   -1.72966e+06    3.49557e+05   -1.38010e+06   -1.16613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.11230e+02    3.07410e+01    3.89005e-06

           Step           Time
       33080000    66160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73980e+03    1.83060e+04    1.22942e+04    9.79345e+02   -2.71694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42876e+03    1.04202e+05    2.78731e+05   -1.71492e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21521e+04   -1.72947e+06    3.49082e+05   -1.38039e+06   -1.16610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11004e+02   -8.30536e+01    3.78281e-06

Writing checkpoint, step 33080900 at Thu Dec 14 03:44:24 2023


           Step           Time
       33085000    66170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62610e+03    1.82394e+04    1.24209e+04    1.08256e+03   -2.89378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46011e+03    1.03716e+05    2.77479e+05   -1.71478e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22525e+04   -1.73045e+06    3.49635e+05   -1.38081e+06   -1.16605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.10971e+02   -1.27266e+02    3.87055e-06

           Step           Time
       33090000    66180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61800e+03    1.84200e+04    1.22927e+04    1.03402e+03   -2.85789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50903e+03    1.03978e+05    2.80964e+05   -1.71853e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23123e+04   -1.72940e+06    3.46881e+05   -1.38252e+06   -1.16597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11312e+02   -2.11894e+02    5.12761e+01    3.76401e-06

           Step           Time
       33095000    66190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63352e+03    1.83857e+04    1.24778e+04    1.05793e+03   -2.95285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46738e+03    1.04110e+05    2.78350e+05   -1.71857e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21242e+04   -1.73055e+06    3.48233e+05   -1.38231e+06   -1.16593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11904e+02   -2.89131e+01    3.67379e-06

           Step           Time
       33100000    66200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52252e+03    1.85203e+04    1.24837e+04    1.15905e+03   -2.81785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50644e+03    1.03816e+05    2.80107e+05   -1.71869e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21934e+04   -1.72986e+06    3.49089e+05   -1.38077e+06   -1.16593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.11932e+02    9.24201e+01    3.72557e-06

           Step           Time
       33105000    66210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73630e+03    1.85350e+04    1.23250e+04    1.06389e+03   -2.84979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53964e+03    1.04245e+05    2.80006e+05   -1.71427e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21444e+04   -1.73062e+06    3.50800e+05   -1.37982e+06   -1.16588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14829e+02   -2.10845e+02    3.17804e+01    3.71857e-06

           Step           Time
       33110000    66220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58034e+03    1.81950e+04    1.24322e+04    1.20182e+03   -2.83422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57706e+03    1.04441e+05    2.79443e+05   -1.71682e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20537e+04   -1.73013e+06    3.47405e+05   -1.38273e+06   -1.16583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11783e+02   -2.11473e+02    4.29549e+01    3.70005e-06

           Step           Time
       33115000    66230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40260e+03    1.84913e+04    1.25228e+04    1.15079e+03   -2.92426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53934e+03    1.04211e+05    2.78609e+05   -1.71379e+04   -2.14621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21166e+04   -1.72722e+06    3.49536e+05   -1.37769e+06   -1.16586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.10726e+02   -2.31069e+01    3.75259e-06

           Step           Time
       33120000    66240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64563e+03    1.84231e+04    1.23704e+04    1.11028e+03   -2.79695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40474e+03    1.04477e+05    2.78762e+05   -1.71592e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20735e+04   -1.72884e+06    3.50281e+05   -1.37856e+06   -1.16581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14364e+02   -2.11250e+02   -5.10994e+01    3.78598e-06

           Step           Time
       33125000    66250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78193e+03    1.80253e+04    1.22431e+04    1.05579e+03   -2.81884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48575e+03    1.04337e+05    2.79959e+05   -1.71592e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22247e+04   -1.73023e+06    3.49305e+05   -1.38092e+06   -1.16578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.11251e+02   -2.85003e+00    3.84011e-06

           Step           Time
       33130000    66260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71139e+03    1.84789e+04    1.23845e+04    1.13822e+03   -2.89284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44951e+03    1.03506e+05    2.77751e+05   -1.71556e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21761e+04   -1.73079e+06    3.48852e+05   -1.38194e+06   -1.16574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11163e+02   -4.12317e+01    3.65788e-06

           Step           Time
       33135000    66270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46936e+03    1.84590e+04    1.22491e+04    1.11725e+03   -2.76034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42029e+03    1.03952e+05    2.81097e+05   -1.71544e+04   -2.15290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19625e+04   -1.73209e+06    3.45705e+05   -1.38639e+06   -1.16568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10257e+02   -2.11134e+02    2.22071e+01    3.68069e-06

           Step           Time
       33140000    66280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65832e+03    1.83546e+04    1.22728e+04    1.12918e+03   -2.83399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43348e+03    1.03892e+05    2.79345e+05   -1.71580e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21190e+04   -1.72850e+06    3.47694e+05   -1.38080e+06   -1.16568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.11222e+02   -2.43103e+01    3.72281e-06

           Step           Time
       33145000    66290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44279e+03    1.82915e+04    1.24656e+04    1.06149e+03   -2.84354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45539e+03    1.03872e+05    2.78934e+05   -1.72001e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20273e+04   -1.72980e+06    3.48658e+05   -1.38115e+06   -1.16565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.12258e+02    6.12271e+01    3.93844e-06

           Step           Time
       33150000    66300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49968e+03    1.81566e+04    1.23272e+04    9.93072e+02   -2.87961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42432e+03    1.04275e+05    2.78456e+05   -1.71474e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72952e+06    3.47983e+05   -1.38154e+06   -1.16562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.10959e+02   -3.34477e+01    3.75884e-06

           Step           Time
       33155000    66310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70265e+03    1.80922e+04    1.23212e+04    1.09371e+03   -2.78645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46977e+03    1.04472e+05    2.79856e+05   -1.71531e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21898e+04   -1.72872e+06    3.48745e+05   -1.37998e+06   -1.16558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11100e+02   -4.28530e+01    3.82420e-06

           Step           Time
       33160000    66320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60003e+03    1.78729e+04    1.22339e+04    1.06779e+03   -2.89101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47244e+03    1.04477e+05    2.80653e+05   -1.71900e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21444e+04   -1.73200e+06    3.46112e+05   -1.38589e+06   -1.16557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.12008e+02    1.75388e+01    3.69706e-06

           Step           Time
       33165000    66330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57750e+03    1.83250e+04    1.23500e+04    1.13677e+03   -2.81945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48352e+03    1.04001e+05    2.78569e+05   -1.70917e+04   -2.14692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22769e+04   -1.72811e+06    3.49923e+05   -1.37819e+06   -1.16553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14042e+02   -2.09593e+02   -1.86906e+01    3.70430e-06

           Step           Time
       33170000    66340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54950e+03    1.85175e+04    1.25034e+04    1.04023e+03   -2.84848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55059e+03    1.03859e+05    2.79618e+05   -1.71547e+04   -2.14705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21464e+04   -1.72727e+06    3.49555e+05   -1.37772e+06   -1.16550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11141e+02    5.53858e+01    3.84677e-06

           Step           Time
       33175000    66350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59274e+03    1.82541e+04    1.24656e+04    1.11779e+03   -2.80472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52711e+03    1.04137e+05    2.77896e+05   -1.71064e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22698e+04   -1.72826e+06    3.48436e+05   -1.37982e+06   -1.16546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.09954e+02   -6.29501e+01    3.81644e-06

           Step           Time
       33180000    66360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57445e+03    1.82980e+04    1.22831e+04    1.05399e+03   -2.82193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47115e+03    1.04100e+05    2.76006e+05   -1.71302e+04   -2.14511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21202e+04   -1.72915e+06    3.48492e+05   -1.38066e+06   -1.16543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10537e+02   -1.20079e+02    3.81451e-06

           Step           Time
       33185000    66370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67690e+03    1.84092e+04    1.24583e+04    1.11599e+03   -2.86381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54305e+03    1.03911e+05    2.80858e+05   -1.71838e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19720e+04   -1.73074e+06    3.49867e+05   -1.38087e+06   -1.16542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13992e+02   -2.11855e+02    6.39190e+01    3.86670e-06

           Step           Time
       33190000    66380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76279e+03    1.82057e+04    1.25047e+04    1.11465e+03   -2.90383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59576e+03    1.04282e+05    2.76927e+05   -1.71460e+04   -2.14528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20420e+04   -1.72789e+06    3.50207e+05   -1.37768e+06   -1.16541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14297e+02   -2.10926e+02   -9.19445e+01    3.59026e-06

           Step           Time
       33195000    66390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89922e+03    1.83890e+04    1.23178e+04    1.08348e+03   -2.81442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36850e+03    1.04204e+05    2.75838e+05   -1.71613e+04   -2.14669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22737e+04   -1.73029e+06    3.48560e+05   -1.38173e+06   -1.16535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11304e+02   -2.40015e+02    3.74006e-06

           Step           Time
       33200000    66400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44151e+03    1.81672e+04    1.23237e+04    1.12383e+03   -2.89984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50604e+03    1.04108e+05    2.78547e+05   -1.71230e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21717e+04   -1.73001e+06    3.48563e+05   -1.38145e+06   -1.16538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.10362e+02    1.99409e+01    3.90104e-06

           Step           Time
       33205000    66410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50544e+03    1.81195e+04    1.23049e+04    1.18283e+03   -2.85147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56613e+03    1.04528e+05    2.78863e+05   -1.71499e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21230e+04   -1.72849e+06    3.48215e+05   -1.38028e+06   -1.16534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11021e+02   -7.23745e+01    3.84663e-06

           Step           Time
       33210000    66420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50785e+03    1.82086e+04    1.24507e+04    1.09878e+03   -2.73452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50455e+03    1.04214e+05    2.78128e+05   -1.71837e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22259e+04   -1.72907e+06    3.48366e+05   -1.38071e+06   -1.16527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.11855e+02    4.45721e+01    3.75398e-06

           Step           Time
       33215000    66430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41793e+03    1.84323e+04    1.26189e+04    1.15136e+03   -2.75628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56444e+03    1.04565e+05    2.80203e+05   -1.71849e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20883e+04   -1.72947e+06    3.48341e+05   -1.38113e+06   -1.16524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11884e+02    8.45363e+01    3.61315e-06

           Step           Time
       33220000    66440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59006e+03    1.86175e+04    1.22736e+04    1.03573e+03   -2.81794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44700e+03    1.03647e+05    2.78938e+05   -1.71414e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22485e+04   -1.72875e+06    3.49564e+05   -1.37919e+06   -1.16522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.10813e+02   -7.39918e+00    3.71845e-06

           Step           Time
       33225000    66450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67997e+03    1.81608e+04    1.25317e+04    1.06520e+03   -2.93514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53365e+03    1.04471e+05    2.78726e+05   -1.71571e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20105e+04   -1.73098e+06    3.48657e+05   -1.38233e+06   -1.16521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11198e+02   -4.98958e+01    3.73782e-06

           Step           Time
       33230000    66460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76129e+03    1.82428e+04    1.23554e+04    1.05728e+03   -2.68516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59591e+03    1.04740e+05    2.77796e+05   -1.71249e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21412e+04   -1.72885e+06    3.49383e+05   -1.37947e+06   -1.16514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.10407e+02   -4.50267e+01    3.76172e-06

           Step           Time
       33235000    66470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69991e+03    1.78368e+04    1.24733e+04    1.01470e+03   -2.84085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52936e+03    1.05529e+05    2.78899e+05   -1.71794e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20732e+04   -1.72903e+06    3.48088e+05   -1.38094e+06   -1.16511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11748e+02   -1.20886e+01    3.76099e-06

           Step           Time
       33240000    66480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61913e+03    1.80570e+04    1.24460e+04    1.07824e+03   -2.92459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56412e+03    1.03791e+05    2.78532e+05   -1.71367e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21745e+04   -1.73146e+06    3.47775e+05   -1.38368e+06   -1.16514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.10697e+02   -3.43787e+01    3.56862e-06

           Step           Time
       33245000    66490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55393e+03    1.80274e+04    1.22757e+04    1.10571e+03   -2.86257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43712e+03    1.04479e+05    2.81295e+05   -1.71349e+04   -2.15390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20346e+04   -1.73269e+06    3.47550e+05   -1.38514e+06   -1.16507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.10655e+02   -2.03996e+01    3.66407e-06

           Step           Time
       33250000    66500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46243e+03    1.84111e+04    1.24457e+04    1.17374e+03   -2.98491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54118e+03    1.04214e+05    2.79777e+05   -1.72037e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20801e+04   -1.73070e+06    3.48378e+05   -1.38232e+06   -1.16503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.12346e+02    6.90844e+01    3.91016e-06

           Step           Time
       33255000    66510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49321e+03    1.82824e+04    1.24097e+04    1.09905e+03   -2.86686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51349e+03    1.04466e+05    2.77982e+05   -1.71785e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20926e+04   -1.73076e+06    3.48992e+05   -1.38177e+06   -1.16504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.11726e+02   -8.18000e+00    3.78203e-06

           Step           Time
       33260000    66520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73786e+03    1.86377e+04    1.24939e+04    1.13878e+03   -2.94329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42269e+03    1.03994e+05    2.78482e+05   -1.71615e+04   -2.14633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22187e+04   -1.72730e+06    3.49474e+05   -1.37783e+06   -1.16500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.11306e+02   -3.11652e+01    3.69364e-06

           Step           Time
       33265000    66530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28294e+03    1.81383e+04    1.24184e+04    1.06898e+03   -2.81170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52030e+03    1.05175e+05    2.79493e+05   -1.71577e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22965e+04   -1.73030e+06    3.48142e+05   -1.38216e+06   -1.16498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.11215e+02    2.48144e+00    3.60181e-06

           Step           Time
       33270000    66540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56635e+03    1.79497e+04    1.24691e+04    1.12730e+03   -2.76360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47966e+03    1.03834e+05    2.78563e+05   -1.71664e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20821e+04   -1.73056e+06    3.48446e+05   -1.38211e+06   -1.16502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11428e+02   -2.63874e+01    3.80220e-06

           Step           Time
       33275000    66550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21575e+03    1.82797e+04    1.23271e+04    1.12424e+03   -2.83098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48740e+03    1.04286e+05    2.80712e+05   -1.71285e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22634e+04   -1.72992e+06    3.46634e+05   -1.38329e+06   -1.16494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11090e+02   -2.10497e+02    9.40070e+01    3.59705e-06

           Step           Time
       33280000    66560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57192e+03    1.82421e+04    1.22413e+04    1.05408e+03   -2.80015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59538e+03    1.03879e+05    2.80240e+05   -1.71612e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20424e+04   -1.73118e+06    3.48144e+05   -1.38304e+06   -1.16491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.11300e+02    3.72447e-01    3.71157e-06

           Step           Time
       33285000    66570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45914e+03    1.78481e+04    1.23713e+04    1.08039e+03   -2.93671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39843e+03    1.03915e+05    2.83116e+05   -1.71815e+04   -2.15631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20655e+04   -1.73417e+06    3.49612e+05   -1.38456e+06   -1.16493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13763e+02   -2.11799e+02    1.36597e+02    3.72408e-06

           Step           Time
       33290000    66580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46233e+03    1.82390e+04    1.24653e+04    1.09630e+03   -2.72603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40889e+03    1.04352e+05    2.78022e+05   -1.71258e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22262e+04   -1.72970e+06    3.48026e+05   -1.38167e+06   -1.16486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.10429e+02   -9.34071e+01    3.89324e-06

           Step           Time
       33295000    66590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32980e+03    1.82188e+04    1.23981e+04    1.07318e+03   -2.82178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55685e+03    1.03971e+05    2.79014e+05   -1.72107e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19648e+04   -1.73275e+06    3.49623e+05   -1.38312e+06   -1.16486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.12519e+02    3.97462e+01    3.63120e-06

           Step           Time
       33300000    66600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69101e+03    1.85290e+04    1.22532e+04    1.17226e+03   -2.83979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50598e+03    1.04294e+05    2.80609e+05   -1.71861e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21051e+04   -1.73013e+06    3.49804e+05   -1.38033e+06   -1.16479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13935e+02   -2.11912e+02   -1.00943e+01    3.85813e-06

           Step           Time
       33305000    66610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46278e+03    1.81475e+04    1.22839e+04    1.04069e+03   -2.85645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37934e+03    1.04112e+05    2.79686e+05   -1.71615e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21913e+04   -1.73298e+06    3.49249e+05   -1.38373e+06   -1.16476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.11308e+02   -6.99742e+01    3.79320e-06

           Step           Time
       33310000    66620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50298e+03    1.83967e+04    1.22905e+04    1.02448e+03   -2.71143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47818e+03    1.04088e+05    2.80805e+05   -1.71605e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20381e+04   -1.73049e+06    3.47317e+05   -1.38317e+06   -1.16472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11704e+02   -2.11282e+02    1.59199e+01    3.72300e-06

           Step           Time
       33315000    66630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52991e+03    1.82819e+04    1.24611e+04    1.13914e+03   -2.86662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52386e+03    1.04181e+05    2.77930e+05   -1.71991e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.73202e+06    3.49484e+05   -1.38253e+06   -1.16470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.12234e+02   -1.89288e+01    3.65215e-06

           Step           Time
       33320000    66640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59819e+03    1.83832e+04    1.24319e+04    1.10727e+03   -2.89856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47534e+03    1.03871e+05    2.79451e+05   -1.71851e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21604e+04   -1.72885e+06    3.47816e+05   -1.38103e+06   -1.16468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.11889e+02    2.47642e+01    3.84510e-06

           Step           Time
       33325000    66650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84386e+03    1.85231e+04    1.24943e+04    1.13942e+03   -2.89850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42615e+03    1.03542e+05    2.78235e+05   -1.71517e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22094e+04   -1.72793e+06    3.49583e+05   -1.37835e+06   -1.16460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11066e+02   -6.76361e+01    3.64084e-06

           Step           Time
       33330000    66660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73407e+03    1.82478e+04    1.23962e+04    1.10151e+03   -2.83202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53797e+03    1.04465e+05    2.79272e+05   -1.71897e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21812e+04   -1.72915e+06    3.49278e+05   -1.37987e+06   -1.16461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.12003e+02    6.34844e+01    3.80388e-06

           Step           Time
       33335000    66670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43658e+03    1.83639e+04    1.23741e+04    1.07145e+03   -2.90387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54386e+03    1.04141e+05    2.80840e+05   -1.71904e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22174e+04   -1.73070e+06    3.48800e+05   -1.38190e+06   -1.16460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.12020e+02    5.51831e+01    3.77647e-06

           Step           Time
       33340000    66680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53069e+03    1.83225e+04    1.23991e+04    1.15876e+03   -2.86301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51065e+03    1.04105e+05    2.78279e+05   -1.71575e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18865e+04   -1.73037e+06    3.47986e+05   -1.38238e+06   -1.16458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.11208e+02   -3.79623e+01    3.58315e-06

           Step           Time
       33345000    66690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51290e+03    1.83722e+04    1.22952e+04    1.19091e+03   -2.83926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58343e+03    1.03885e+05    2.81120e+05   -1.71352e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21513e+04   -1.72942e+06    3.48770e+05   -1.38065e+06   -1.16453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.10661e+02    8.29962e+01    3.79235e-06

           Step           Time
       33350000    66700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55160e+03    1.80473e+04    1.24550e+04    1.04998e+03   -2.81100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52210e+03    1.04446e+05    2.80904e+05   -1.72150e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20734e+04   -1.73038e+06    3.49355e+05   -1.38102e+06   -1.16454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.12625e+02    1.38875e+02    3.59889e-06

           Step           Time
       33355000    66710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64363e+03    1.86352e+04    1.23519e+04    1.05345e+03   -2.81340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41066e+03    1.03839e+05    2.78238e+05   -1.71248e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20385e+04   -1.72944e+06    3.48960e+05   -1.38048e+06   -1.16450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10406e+02   -9.06850e+01    3.76673e-06

           Step           Time
       33360000    66720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80045e+03    1.82324e+04    1.25129e+04    1.07957e+03   -2.90704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59338e+03    1.04377e+05    2.76012e+05   -1.71214e+04   -2.14493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20529e+04   -1.72830e+06    3.50205e+05   -1.37810e+06   -1.16443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14295e+02   -2.10321e+02   -1.36716e+02    3.63618e-06

           Step           Time
       33365000    66730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55781e+03    1.80370e+04    1.22820e+04    1.03418e+03   -2.93728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52698e+03    1.04317e+05    2.78408e+05   -1.71422e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23300e+04   -1.73005e+06    3.47977e+05   -1.38208e+06   -1.16448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.10834e+02   -6.66057e+01    3.75400e-06

           Step           Time
       33370000    66740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85002e+03    1.83739e+04    1.25373e+04    1.20921e+03   -2.90628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42195e+03    1.03968e+05    2.77755e+05   -1.71595e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21879e+04   -1.72745e+06    3.50259e+05   -1.37719e+06   -1.16440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14344e+02   -2.11258e+02   -9.53023e+01    3.62883e-06

           Step           Time
       33375000    66750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58955e+03    1.80575e+04    1.23868e+04    1.05400e+03   -2.79465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46007e+03    1.03274e+05    2.77086e+05   -1.71605e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.73179e+06    3.47766e+05   -1.38403e+06   -1.16441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.11282e+02   -7.78712e+01    3.68935e-06

           Step           Time
       33380000    66760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29250e+03    1.81802e+04    1.24011e+04    1.10714e+03   -2.90367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53301e+03    1.04201e+05    2.77834e+05   -1.71242e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22036e+04   -1.72992e+06    3.48196e+05   -1.38172e+06   -1.16437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.10390e+02   -1.75791e+01    3.74402e-06

           Step           Time
       33385000    66770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64108e+03    1.82710e+04    1.24737e+04    1.06765e+03   -2.85316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42067e+03    1.03445e+05    2.79835e+05   -1.71853e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21809e+04   -1.72931e+06    3.46890e+05   -1.38242e+06   -1.16434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11320e+02   -2.11894e+02   -1.39801e+01    3.74679e-06

           Step           Time
       33390000    66780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80258e+03    1.84757e+04    1.25782e+04    1.05952e+03   -2.93273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41873e+03    1.04000e+05    2.80545e+05   -1.71946e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20439e+04   -1.72890e+06    3.49328e+05   -1.37958e+06   -1.16430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.12122e+02    7.03098e+01    3.67566e-06

           Step           Time
       33395000    66790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38371e+03    1.81007e+04    1.25334e+04    1.07747e+03   -2.87087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46164e+03    1.03999e+05    2.79504e+05   -1.71994e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22533e+04   -1.73228e+06    3.47907e+05   -1.38437e+06   -1.16431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.12241e+02    1.91337e+01    3.75256e-06

           Step           Time
       33400000    66800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50276e+03    1.84393e+04    1.26229e+04    1.05698e+03   -2.96897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50169e+03    1.04226e+05    2.79621e+05   -1.71379e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21043e+04   -1.72846e+06    3.48191e+05   -1.38027e+06   -1.16426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10729e+02    4.20150e+01    3.77300e-06

           Step           Time
       33405000    66810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26084e+03    1.83005e+04    1.24907e+04    1.11614e+03   -2.96049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36422e+03    1.04069e+05    2.79056e+05   -1.71838e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20225e+04   -1.73316e+06    3.48222e+05   -1.38494e+06   -1.16425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11857e+02   -4.65662e+01    3.82357e-06

           Step           Time
       33410000    66820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36634e+03    1.83161e+04    1.24783e+04    1.14985e+03   -3.00718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55299e+03    1.04067e+05    2.78637e+05   -1.71478e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23291e+04   -1.72935e+06    3.48003e+05   -1.38135e+06   -1.16422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.10971e+02    2.02440e+01    3.66590e-06

           Step           Time
       33415000    66830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42736e+03    1.85225e+04    1.23056e+04    1.11768e+03   -2.87247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48329e+03    1.03649e+05    2.80754e+05   -1.71802e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19679e+04   -1.73127e+06    3.47274e+05   -1.38400e+06   -1.16415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11665e+02   -2.11767e+02    2.72210e+01    3.71799e-06

           Step           Time
       33420000    66840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66539e+03    1.82624e+04    1.24845e+04    1.07016e+03   -2.94854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51441e+03    1.04593e+05    2.78386e+05   -1.71864e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21015e+04   -1.73099e+06    3.49471e+05   -1.38152e+06   -1.16416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.11921e+02   -2.86141e+01    3.69653e-06

           Step           Time
       33425000    66850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57607e+03    1.84292e+04    1.25283e+04    1.03890e+03   -3.03557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37484e+03    1.04191e+05    2.79269e+05   -1.71231e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19508e+04   -1.73112e+06    3.49552e+05   -1.38157e+06   -1.16413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.10363e+02   -7.98242e+01    3.61039e-06

           Step           Time
       33430000    66860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47150e+03    1.80848e+04    1.25148e+04    1.09503e+03   -2.94265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44225e+03    1.04411e+05    2.80615e+05   -1.71745e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.72947e+06    3.48316e+05   -1.38115e+06   -1.16414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11628e+02    9.02029e+01    3.76566e-06

           Step           Time
       33435000    66870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72355e+03    1.80182e+04    1.23317e+04    1.11433e+03   -2.84943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51673e+03    1.04149e+05    2.81093e+05   -1.71706e+04   -2.15478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22699e+04   -1.73358e+06    3.48455e+05   -1.38513e+06   -1.16406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.11530e+02   -1.77193e+01    3.63203e-06

           Step           Time
       33440000    66880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74152e+03    1.80606e+04    1.22470e+04    1.08026e+03   -2.87654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46340e+03    1.04142e+05    2.78199e+05   -1.71188e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20112e+04   -1.72875e+06    3.50452e+05   -1.37830e+06   -1.16411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14517e+02   -2.10258e+02   -7.71143e+01    3.70196e-06

           Step           Time
       33445000    66890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50442e+03    1.80570e+04    1.24991e+04    1.18858e+03   -2.83280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50265e+03    1.04396e+05    2.78300e+05   -1.71903e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21375e+04   -1.72911e+06    3.49070e+05   -1.38004e+06   -1.16402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.12015e+02    4.26597e+01    3.77993e-06

           Step           Time
       33450000    66900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69887e+03    1.81509e+04    1.21992e+04    1.01173e+03   -2.82516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54216e+03    1.04518e+05    2.80783e+05   -1.71530e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19950e+04   -1.73085e+06    3.49676e+05   -1.38117e+06   -1.16403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.11098e+02    2.35081e+01    3.69522e-06

           Step           Time
       33455000    66910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69637e+03    1.85119e+04    1.24478e+04    1.09033e+03   -2.83236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42461e+03    1.04006e+05    2.77462e+05   -1.71576e+04   -2.14494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20161e+04   -1.72728e+06    3.49495e+05   -1.37778e+06   -1.16395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.11211e+02   -8.36500e+01    3.73926e-06

           Step           Time
       33460000    66920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69671e+03    1.84900e+04    1.25952e+04    1.09051e+03   -2.92392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55635e+03    1.03829e+05    2.80453e+05   -1.71768e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23187e+04   -1.72847e+06    3.49671e+05   -1.37880e+06   -1.16393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11684e+02    1.13821e+02    3.74092e-06

           Step           Time
       33465000    66930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47417e+03    1.84346e+04    1.22718e+04    1.09935e+03   -2.85211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57252e+03    1.03865e+05    2.81019e+05   -1.71722e+04   -2.15526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22118e+04   -1.73434e+06    3.49124e+05   -1.38521e+06   -1.16390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11571e+02    2.50579e+01    3.73289e-06

           Step           Time
       33470000    66940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48513e+03    1.82688e+04    1.23972e+04    1.17641e+03   -2.78194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53190e+03    1.04383e+05    2.79805e+05   -1.71459e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21245e+04   -1.73124e+06    3.46714e+05   -1.38452e+06   -1.16385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.10924e+02    1.78570e+01    3.75339e-06

           Step           Time
       33475000    66950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45492e+03    1.82256e+04    1.24224e+04    1.01511e+03   -2.81429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43286e+03    1.03787e+05    2.78863e+05   -1.71604e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22000e+04   -1.73007e+06    3.47659e+05   -1.38241e+06   -1.16385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.11281e+02   -5.35681e+01    3.61180e-06

           Step           Time
       33480000    66960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45583e+03    1.83961e+04    1.24109e+04    1.11954e+03   -2.97219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50733e+03    1.03820e+05    2.78574e+05   -1.71426e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21045e+04   -1.72916e+06    3.48220e+05   -1.38094e+06   -1.16377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.10843e+02   -6.63250e+01    3.70396e-06

           Step           Time
       33485000    66970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59824e+03    1.81963e+04    1.24143e+04    1.08731e+03   -2.86348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44065e+03    1.04322e+05    2.76714e+05   -1.71261e+04   -2.14248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21996e+04   -1.72549e+06    3.49869e+05   -1.37563e+06   -1.16375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13993e+02   -2.10437e+02   -8.14344e+01    3.81238e-06

           Step           Time
       33490000    66980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47115e+03    1.80903e+04    1.24579e+04    1.12734e+03   -2.93283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54335e+03    1.04489e+05    2.78139e+05   -1.71573e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20959e+04   -1.72885e+06    3.48877e+05   -1.37997e+06   -1.16369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.11204e+02   -5.84835e+01    3.73120e-06

           Step           Time
       33495000    66990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55510e+03    1.84379e+04    1.23486e+04    1.07645e+03   -2.85105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55268e+03    1.04536e+05    2.80282e+05   -1.71805e+04   -2.15207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.73124e+06    3.49589e+05   -1.38165e+06   -1.16361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.11775e+02    6.52796e+01    3.59632e-06

           Step           Time
       33500000    67000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56820e+03    1.84570e+04    1.22218e+04    1.15597e+03   -2.88608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61631e+03    1.04189e+05    2.76238e+05   -1.71437e+04   -2.14484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20202e+04   -1.72841e+06    3.48909e+05   -1.37950e+06   -1.16357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10870e+02   -8.36093e+01    3.78505e-06

           Step           Time
       33505000    67010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73914e+03    1.83390e+04    1.23603e+04    1.19863e+03   -2.86964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48906e+03    1.04573e+05    2.78720e+05   -1.71305e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21042e+04   -1.72960e+06    3.47376e+05   -1.38222e+06   -1.16355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11756e+02   -2.10546e+02   -7.30778e+01    3.66177e-06

           Step           Time
       33510000    67020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22043e+03    1.83716e+04    1.23202e+04    9.92287e+02   -2.87959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39575e+03    1.04393e+05    2.80916e+05   -1.71251e+04   -2.15174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21019e+04   -1.73103e+06    3.48913e+05   -1.38212e+06   -1.16355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.10413e+02    2.62276e+01    3.74088e-06

           Step           Time
       33515000    67030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41314e+03    1.82932e+04    1.23925e+04    1.09230e+03   -2.99471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53711e+03    1.04297e+05    2.79146e+05   -1.71263e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20814e+04   -1.73161e+06    3.50137e+05   -1.38148e+06   -1.16351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14235e+02   -2.10442e+02   -3.13889e+01    3.89642e-06

           Step           Time
       33520000    67040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56112e+03    1.82013e+04    1.23814e+04    1.05916e+03   -2.80206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57984e+03    1.03985e+05    2.78563e+05   -1.71409e+04   -2.14587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72729e+06    3.46371e+05   -1.38091e+06   -1.16344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10854e+02   -2.10802e+02    7.46776e+00    3.67973e-06

           Step           Time
       33525000    67050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40089e+03    1.81759e+04    1.22669e+04    1.09099e+03   -2.95662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50361e+03    1.04353e+05    2.78345e+05   -1.71608e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20411e+04   -1.73343e+06    3.47784e+05   -1.38564e+06   -1.16344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.11289e+02   -6.22544e+01    3.63268e-06

           Step           Time
       33530000    67060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79825e+03    1.78972e+04    1.24516e+04    1.09424e+03   -2.83482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48904e+03    1.04082e+05    2.79662e+05   -1.72053e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19478e+04   -1.73081e+06    3.47582e+05   -1.38322e+06   -1.16336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11942e+02   -2.12387e+02    1.53197e+01    3.64076e-06

           Step           Time
       33535000    67070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54513e+03    1.83744e+04    1.24222e+04    1.03932e+03   -3.01639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35080e+03    1.03950e+05    2.75565e+05   -1.71227e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21823e+04   -1.73027e+06    3.47729e+05   -1.38254e+06   -1.16338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.10353e+02   -2.03795e+02    3.67054e-06

           Step           Time
       33540000    67080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49178e+03    1.84431e+04    1.23073e+04    1.06992e+03   -2.89799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50044e+03    1.04109e+05    2.78256e+05   -1.71595e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22505e+04   -1.73077e+06    3.48850e+05   -1.38192e+06   -1.16333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.11258e+02   -3.20864e+01    3.70928e-06

           Step           Time
       33545000    67090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55633e+03    1.79490e+04    1.23752e+04    1.05703e+03   -2.77496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44553e+03    1.04174e+05    2.80678e+05   -1.71449e+04   -2.15332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19472e+04   -1.73306e+06    3.48735e+05   -1.38432e+06   -1.16332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10899e+02   -3.15051e+01    3.85178e-06

           Step           Time
       33550000    67100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41184e+03    1.83517e+04    1.25644e+04    1.10386e+03   -2.94146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51541e+03    1.04020e+05    2.81555e+05   -1.72029e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17739e+04   -1.72938e+06    3.48438e+05   -1.38094e+06   -1.16327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.12326e+02    1.10108e+02    3.64403e-06

           Step           Time
       33555000    67110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55545e+03    1.84958e+04    1.23531e+04    1.15122e+03   -2.82367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37312e+03    1.03632e+05    2.79697e+05   -1.71548e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21992e+04   -1.73159e+06    3.49889e+05   -1.38170e+06   -1.16323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.11144e+02   -1.26241e+02    3.63532e-06

           Step           Time
       33560000    67120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56539e+03    1.82239e+04    1.24119e+04    1.06309e+03   -2.88245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44778e+03    1.03637e+05    2.79015e+05   -1.71574e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21611e+04   -1.73032e+06    3.47004e+05   -1.38332e+06   -1.16318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.11207e+02   -2.62737e+01    3.58081e-06

           Step           Time
       33565000    67130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44391e+03    1.80347e+04    1.24658e+04    1.07542e+03   -2.86251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49604e+03    1.03952e+05    2.78734e+05   -1.71806e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19677e+04   -1.73060e+06    3.46902e+05   -1.38370e+06   -1.16319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11331e+02   -2.11777e+02   -2.18403e+01    3.55480e-06

           Step           Time
       33570000    67140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24951e+03    1.81726e+04    1.24050e+04    1.12606e+03   -2.89619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50830e+03    1.04052e+05    2.78955e+05   -1.71780e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19304e+04   -1.73093e+06    3.46137e+05   -1.38480e+06   -1.16311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10645e+02   -2.11712e+02    4.71963e+01    3.63218e-06

           Step           Time
       33575000    67150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60498e+03    1.84703e+04    1.23084e+04    1.04251e+03   -2.74464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55726e+03    1.03995e+05    2.77269e+05   -1.71522e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20960e+04   -1.73050e+06    3.47863e+05   -1.38264e+06   -1.16311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.11079e+02   -8.25405e+01    3.60894e-06

           Step           Time
       33580000    67160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63123e+03    1.82166e+04    1.25817e+04    1.08417e+03   -2.97735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50259e+03    1.03928e+05    2.80255e+05   -1.71344e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22676e+04   -1.72957e+06    3.50379e+05   -1.37919e+06   -1.16305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14452e+02   -2.10641e+02    4.77538e+01    3.63759e-06

           Step           Time
       33585000    67170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55597e+03    1.83629e+04    1.26544e+04    1.12094e+03   -2.95448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50619e+03    1.03828e+05    2.79815e+05   -1.71903e+04   -2.15247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.73267e+06    3.49278e+05   -1.38340e+06   -1.16301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.12017e+02    2.60432e+01    3.67907e-06

           Step           Time
       33590000    67180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65243e+03    1.84029e+04    1.23800e+04    1.09644e+03   -2.95579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42580e+03    1.03719e+05    2.78728e+05   -1.71709e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22139e+04   -1.72977e+06    3.48853e+05   -1.38092e+06   -1.16302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.11540e+02   -4.76056e+01    3.65729e-06

           Step           Time
       33595000    67190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70632e+03    1.84272e+04    1.23804e+04    1.07073e+03   -2.78711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44334e+03    1.03839e+05    2.77439e+05   -1.71577e+04   -2.14543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23477e+04   -1.72772e+06    3.49966e+05   -1.37776e+06   -1.16300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14081e+02   -2.11213e+02   -6.76769e+01    3.60165e-06

           Step           Time
       33600000    67200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66148e+03    1.81972e+04    1.25284e+04    1.10046e+03   -2.83845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47433e+03    1.04700e+05    2.79487e+05   -1.71442e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21112e+04   -1.72919e+06    3.47030e+05   -1.38216e+06   -1.16294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11446e+02   -2.10882e+02    1.43050e+01    3.56215e-06

           Step           Time
       33605000    67210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56216e+03    1.81968e+04    1.24346e+04    1.10085e+03   -2.80076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49619e+03    1.04699e+05    2.78469e+05   -1.71770e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22383e+04   -1.72997e+06    3.50855e+05   -1.37912e+06   -1.16294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14879e+02   -2.11689e+02   -2.27064e+01    3.66762e-06

           Step           Time
       33610000    67220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35824e+03    1.83726e+04    1.25126e+04    1.12950e+03   -2.95400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52780e+03    1.04190e+05    2.77374e+05   -1.71880e+04   -2.14575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.72840e+06    3.51986e+05   -1.37641e+06   -1.16298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15894e+02   -2.11960e+02   -3.59852e+01    3.84880e-06

           Step           Time
       33615000    67230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50023e+03    1.84695e+04    1.24959e+04    1.01572e+03   -2.89536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60970e+03    1.04700e+05    2.76453e+05   -1.71050e+04   -2.14346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22121e+04   -1.72600e+06    3.47650e+05   -1.37835e+06   -1.16290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.09920e+02   -2.51776e+01    3.76966e-06

           Step           Time
       33620000    67240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60884e+03    1.80522e+04    1.22887e+04    1.01608e+03   -2.85807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45938e+03    1.04362e+05    2.78002e+05   -1.71577e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20992e+04   -1.73309e+06    3.47986e+05   -1.38510e+06   -1.16289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.11213e+02   -6.91015e+01    3.63140e-06

           Step           Time
       33625000    67250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59139e+03    1.81098e+04    1.22796e+04    1.15831e+03   -2.83652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56775e+03    1.04548e+05    2.78424e+05   -1.71126e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23041e+04   -1.72765e+06    3.49353e+05   -1.37830e+06   -1.16284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.10107e+02   -1.70230e+01    3.74470e-06

           Step           Time
       33630000    67260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40646e+03    1.84373e+04    1.22449e+04    1.12346e+03   -2.85299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46377e+03    1.04325e+05    2.79555e+05   -1.71765e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21773e+04   -1.73038e+06    3.48917e+05   -1.38146e+06   -1.16283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11675e+02    8.33345e+01    3.82456e-06

           Step           Time
       33635000    67270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18730e+03    1.83140e+04    1.23865e+04    1.03602e+03   -2.87221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46281e+03    1.04641e+05    2.79027e+05   -1.71981e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20531e+04   -1.73096e+06    3.48406e+05   -1.38255e+06   -1.16279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.12208e+02    3.89328e+01    3.71603e-06

           Step           Time
       33640000    67280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45865e+03    1.81451e+04    1.24012e+04    1.18878e+03   -2.87120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54560e+03    1.04787e+05    2.77577e+05   -1.71876e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20669e+04   -1.73129e+06    3.47201e+05   -1.38409e+06   -1.16272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11599e+02   -2.11951e+02   -5.94537e+01    3.64011e-06

           Step           Time
       33645000    67290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63484e+03    1.83672e+04    1.23426e+04    1.14170e+03   -2.95276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52383e+03    1.04507e+05    2.78054e+05   -1.71414e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22806e+04   -1.72970e+06    3.48779e+05   -1.38092e+06   -1.16270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.10814e+02   -7.31431e+01    3.63066e-06

           Step           Time
       33650000    67300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50361e+03    1.80088e+04    1.25859e+04    1.04181e+03   -2.90115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42773e+03    1.04398e+05    2.78225e+05   -1.72097e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23887e+04   -1.73255e+06    3.46699e+05   -1.38585e+06   -1.16267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.12494e+02   -4.05754e+01    3.50533e-06

           Step           Time
       33655000    67310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59084e+03    1.85665e+04    1.25565e+04    1.16690e+03   -2.97360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42671e+03    1.03853e+05    2.80394e+05   -1.71537e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21340e+04   -1.72970e+06    3.49194e+05   -1.38051e+06   -1.16265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11117e+02    1.34993e+01    3.47844e-06

           Step           Time
       33660000    67320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49664e+03    1.83839e+04    1.25751e+04    1.11511e+03   -2.91634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51102e+03    1.04396e+05    2.79406e+05   -1.71668e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20528e+04   -1.72748e+06    3.47503e+05   -1.37997e+06   -1.16261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11870e+02   -2.11439e+02    5.15297e+01    3.61527e-06

           Step           Time
       33665000    67330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54272e+03    1.82339e+04    1.24298e+04    1.07863e+03   -2.84340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53078e+03    1.04159e+05    2.79445e+05   -1.71614e+04   -2.15285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20525e+04   -1.73339e+06    3.49143e+05   -1.38424e+06   -1.16258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.11304e+02    1.07644e+01    3.50659e-06

           Step           Time
       33670000    67340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39858e+03    1.82663e+04    1.23322e+04    1.11932e+03   -2.88934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48356e+03    1.04456e+05    2.79905e+05   -1.71601e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20506e+04   -1.72934e+06    3.48504e+05   -1.38084e+06   -1.16259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11272e+02    4.74689e+01    3.79852e-06

           Step           Time
       33675000    67350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50780e+03    1.85071e+04    1.24672e+04    1.07339e+03   -2.80652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53939e+03    1.04744e+05    2.78989e+05   -1.71455e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21100e+04   -1.72726e+06    3.49720e+05   -1.37754e+06   -1.16252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.10915e+02    1.90276e+01    3.70851e-06

           Step           Time
       33680000    67360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67647e+03    1.83888e+04    1.22554e+04    1.06442e+03   -2.91697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40706e+03    1.04138e+05    2.77602e+05   -1.71190e+04   -2.14526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19538e+04   -1.72781e+06    3.48745e+05   -1.37906e+06   -1.16254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.10264e+02   -8.44524e+01    3.74145e-06

           Step           Time
       33685000    67370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40070e+03    1.85125e+04    1.24308e+04    1.01975e+03   -2.85399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59311e+03    1.04501e+05    2.81028e+05   -1.71654e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23295e+04   -1.72920e+06    3.49757e+05   -1.37945e+06   -1.16247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.11404e+02    9.74901e+01    3.58566e-06

           Step           Time
       33690000    67380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47751e+03    1.80986e+04    1.23464e+04    1.10862e+03   -2.86932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63370e+03    1.04560e+05    2.78650e+05   -1.71657e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21559e+04   -1.72931e+06    3.46923e+05   -1.38239e+06   -1.16245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11350e+02   -2.11411e+02   -1.62336e+01    3.87271e-06

           Step           Time
       33695000    67390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54181e+03    1.82392e+04    1.24745e+04    1.12479e+03   -2.84229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54336e+03    1.04534e+05    2.77592e+05   -1.71299e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22481e+04   -1.72884e+06    3.49136e+05   -1.37970e+06   -1.16244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10531e+02   -4.05748e+01    3.62132e-06

           Step           Time
       33700000    67400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40651e+03    1.82992e+04    1.23760e+04    1.09129e+03   -2.94865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53580e+03    1.04558e+05    2.80506e+05   -1.71866e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21098e+04   -1.73092e+06    3.47932e+05   -1.38299e+06   -1.16241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12256e+02   -2.11924e+02    1.08269e+02    3.53697e-06

           Step           Time
       33705000    67410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78540e+03    1.85110e+04    1.23302e+04    1.08875e+03   -2.89288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48298e+03    1.04267e+05    2.79820e+05   -1.71677e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23467e+04   -1.73009e+06    3.48912e+05   -1.38118e+06   -1.16236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11459e+02   -3.01533e+01    3.52998e-06

           Step           Time
       33710000    67420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67121e+03    1.82437e+04    1.24477e+04    1.04779e+03   -2.84933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46041e+03    1.04178e+05    2.80700e+05   -1.71889e+04   -2.15377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19261e+04   -1.73313e+06    3.48269e+05   -1.38486e+06   -1.16234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11981e+02    2.55139e+01    3.47758e-06

           Step           Time
       33715000    67430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48542e+03    1.81869e+04    1.23920e+04    1.08612e+03   -2.86622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34759e+03    1.03865e+05    2.78744e+05   -1.71497e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21630e+04   -1.73182e+06    3.49125e+05   -1.38269e+06   -1.16238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11016e+02   -1.31928e+02    3.57052e-06

           Step           Time
       33720000    67440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70069e+03    1.86426e+04    1.23463e+04    1.09116e+03   -2.88332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49113e+03    1.04516e+05    2.78775e+05   -1.71779e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20878e+04   -1.72928e+06    3.49235e+05   -1.38005e+06   -1.16230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11711e+02   -1.98800e+00    3.58920e-06

           Step           Time
       33725000    67450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44902e+03    1.85271e+04    1.23290e+04    1.21239e+03   -2.96053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56703e+03    1.04241e+05    2.78153e+05   -1.72000e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21958e+04   -1.73068e+06    3.48148e+05   -1.38253e+06   -1.16229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.12256e+02   -6.81505e+00    3.76673e-06

           Step           Time
       33730000    67460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42670e+03    1.81987e+04    1.24926e+04    1.16108e+03   -2.96741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40275e+03    1.04284e+05    2.76974e+05   -1.72087e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20703e+04   -1.73121e+06    3.48031e+05   -1.38318e+06   -1.16229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.12469e+02   -1.07686e+02    3.53020e-06

           Step           Time
       33735000    67470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50497e+03    1.86254e+04    1.22925e+04    1.06164e+03   -2.89536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60772e+03    1.03662e+05    2.80693e+05   -1.71776e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17770e+04   -1.73019e+06    3.47949e+05   -1.38224e+06   -1.16226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.11703e+02    1.32080e+02    3.55131e-06

           Step           Time
       33740000    67480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45302e+03    1.84319e+04    1.24635e+04    1.08358e+03   -2.91312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67034e+03    1.04285e+05    2.79025e+05   -1.71706e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24399e+04   -1.72803e+06    3.47873e+05   -1.38016e+06   -1.16219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.11531e+02    5.46499e+01    3.48184e-06

           Step           Time
       33745000    67490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42724e+03    1.83504e+04    1.24452e+04    1.08735e+03   -2.99416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51747e+03    1.04131e+05    2.79509e+05   -1.71383e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20953e+04   -1.73053e+06    3.48113e+05   -1.38241e+06   -1.16218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10738e+02   -7.34211e+01    3.56864e-06

           Step           Time
       33750000    67500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72470e+03    1.84020e+04    1.25640e+04    1.08081e+03   -2.97990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44294e+03    1.04097e+05    2.77463e+05   -1.71498e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19607e+04   -1.73024e+06    3.49416e+05   -1.38082e+06   -1.16213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.11020e+02   -7.74195e+01    3.70841e-06

Writing checkpoint, step 33754100 at Thu Dec 14 03:59:24 2023


           Step           Time
       33755000    67510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39379e+03    1.81882e+04    1.23095e+04    1.12618e+03   -3.01032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57594e+03    1.04389e+05    2.77935e+05   -1.71030e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21001e+04   -1.73047e+06    3.50369e+05   -1.38010e+06   -1.16214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14443e+02   -2.09871e+02   -8.46292e+01    3.57036e-06

           Step           Time
       33760000    67520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45500e+03    1.80864e+04    1.23879e+04    1.04370e+03   -2.82329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45493e+03    1.04395e+05    2.77381e+05   -1.71874e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20855e+04   -1.73045e+06    3.48147e+05   -1.38230e+06   -1.16208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.11944e+02   -8.35371e+01    3.68143e-06

           Step           Time
       33765000    67530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36076e+03    1.84433e+04    1.25606e+04    1.12971e+03   -2.91869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44927e+03    1.04327e+05    2.75679e+05   -1.71376e+04   -2.14258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20931e+04   -1.72659e+06    3.49325e+05   -1.37727e+06   -1.16206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.10721e+02   -1.14162e+02    3.55247e-06

           Step           Time
       33770000    67540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49877e+03    1.80274e+04    1.25384e+04    1.07061e+03   -3.04295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45953e+03    1.04048e+05    2.78806e+05   -1.71647e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20970e+04   -1.73045e+06    3.49398e+05   -1.38106e+06   -1.16203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.11386e+02   -7.17004e+01    3.71996e-06

           Step           Time
       33775000    67550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59942e+03    1.84024e+04    1.25478e+04    1.14310e+03   -2.82094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50759e+03    1.03990e+05    2.79815e+05   -1.72051e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20342e+04   -1.73129e+06    3.48855e+05   -1.38243e+06   -1.16197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.12382e+02    4.79245e+01    3.58955e-06

           Step           Time
       33780000    67560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53636e+03    1.82806e+04    1.23106e+04    1.07703e+03   -2.96984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51927e+03    1.03912e+05    2.78583e+05   -1.71368e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19985e+04   -1.73152e+06    3.49872e+05   -1.38164e+06   -1.16195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.10701e+02   -2.90282e+01    3.70570e-06

           Step           Time
       33785000    67570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51524e+03    1.80112e+04    1.23565e+04    1.05540e+03   -2.82816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53845e+03    1.04577e+05    2.78971e+05   -1.71719e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20712e+04   -1.73179e+06    3.48575e+05   -1.38322e+06   -1.16194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11562e+02    1.44990e+01    3.59710e-06

           Step           Time
       33790000    67580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76324e+03    1.82123e+04    1.23376e+04    1.08161e+03   -2.84188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57814e+03    1.04590e+05    2.79435e+05   -1.71496e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21527e+04   -1.72970e+06    3.49992e+05   -1.37971e+06   -1.16188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14104e+02   -2.11015e+02    5.94394e+01    3.75734e-06

           Step           Time
       33795000    67590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60257e+03    1.85446e+04    1.22779e+04    1.07747e+03   -2.84573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53999e+03    1.04074e+05    2.77861e+05   -1.71737e+04   -2.14549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21684e+04   -1.72736e+06    3.49242e+05   -1.37812e+06   -1.16183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.11607e+02   -4.08140e+01    3.80049e-06

           Step           Time
       33800000    67600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66888e+03    1.81556e+04    1.23875e+04    1.07077e+03   -2.94732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37530e+03    1.04806e+05    2.79012e+05   -1.71608e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20556e+04   -1.72954e+06    3.47426e+05   -1.38211e+06   -1.16179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11802e+02   -2.11291e+02   -5.14402e+01    3.66475e-06

           Step           Time
       33805000    67610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51136e+03    1.82915e+04    1.23239e+04    1.10039e+03   -2.85162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35028e+03    1.04209e+05    2.79894e+05   -1.72174e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19375e+04   -1.73175e+06    3.47902e+05   -1.38385e+06   -1.16174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.12686e+02    1.86708e+01    3.62983e-06

           Step           Time
       33810000    67620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56262e+03    1.82195e+04    1.23166e+04    9.59023e+02   -2.79386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51036e+03    1.04171e+05    2.80756e+05   -1.71537e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21786e+04   -1.73011e+06    3.48903e+05   -1.38121e+06   -1.16170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11115e+02    9.10509e+01    3.69704e-06

           Step           Time
       33815000    67630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69676e+03    1.87122e+04    1.23868e+04    1.16016e+03   -2.86293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48655e+03    1.04354e+05    2.79183e+05   -1.71474e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21456e+04   -1.72806e+06    3.50171e+05   -1.37789e+06   -1.16169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.10962e+02   -3.14273e+01    3.76508e-06

           Step           Time
       33820000    67640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47418e+03    1.80208e+04    1.24577e+04    1.13036e+03   -2.91483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48729e+03    1.04314e+05    2.79497e+05   -1.71937e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20993e+04   -1.73048e+06    3.49484e+05   -1.38100e+06   -1.16166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.12101e+02   -6.03545e+00    3.56715e-06

           Step           Time
       33825000    67650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40335e+03    1.83275e+04    1.24815e+04    1.18305e+03   -2.94956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63146e+03    1.04347e+05    2.78448e+05   -1.71678e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.72919e+06    3.49533e+05   -1.37966e+06   -1.16161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11463e+02   -6.01173e+01    3.57270e-06

           Step           Time
       33830000    67660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80762e+03    1.85621e+04    1.23916e+04    1.17354e+03   -2.87857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57029e+03    1.04008e+05    2.79142e+05   -1.71371e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20508e+04   -1.72789e+06    3.50292e+05   -1.37760e+06   -1.16162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14374e+02   -2.10706e+02   -7.26600e+00    3.48658e-06

           Step           Time
       33835000    67670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42537e+03    1.81258e+04    1.23336e+04    1.10217e+03   -2.88295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48836e+03    1.04142e+05    2.76887e+05   -1.71363e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21641e+04   -1.72935e+06    3.49092e+05   -1.38025e+06   -1.16163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.10687e+02   -1.34675e+02    3.65572e-06

           Step           Time
       33840000    67680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48827e+03    1.81972e+04    1.22757e+04    1.14767e+03   -2.76734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50506e+03    1.04480e+05    2.79777e+05   -1.71476e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19995e+04   -1.72840e+06    3.47865e+05   -1.38053e+06   -1.16158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.10966e+02    1.83790e+01    3.50734e-06

           Step           Time
       33845000    67690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65325e+03    1.81956e+04    1.24525e+04    1.08852e+03   -2.94382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54219e+03    1.04177e+05    2.78484e+05   -1.71313e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.72898e+06    3.47040e+05   -1.38194e+06   -1.16153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11455e+02   -2.10566e+02   -4.08141e+01    3.68244e-06

           Step           Time
       33850000    67700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45759e+03    1.83827e+04    1.25483e+04    1.16806e+03   -2.92502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58003e+03    1.03715e+05    2.79974e+05   -1.71924e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21579e+04   -1.73022e+06    3.47606e+05   -1.38262e+06   -1.16151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.12067e+02    7.85225e+01    3.60843e-06

           Step           Time
       33855000    67710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53955e+03    1.81774e+04    1.22541e+04    1.04326e+03   -2.85821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44404e+03    1.04178e+05    2.78054e+05   -1.71756e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21884e+04   -1.72963e+06    3.47950e+05   -1.38168e+06   -1.16148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.11655e+02   -7.13205e+01    3.61838e-06

           Step           Time
       33860000    67720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37659e+03    1.82445e+04    1.23890e+04    1.04763e+03   -2.87322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59487e+03    1.04547e+05    2.77948e+05   -1.71773e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21424e+04   -1.73106e+06    3.49690e+05   -1.38137e+06   -1.16146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.11695e+02   -5.50320e+01    3.86896e-06

           Step           Time
       33865000    67730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55600e+03    1.81907e+04    1.24236e+04    1.13640e+03   -2.92813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55114e+03    1.04935e+05    2.78412e+05   -1.71725e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21010e+04   -1.72742e+06    3.50989e+05   -1.37643e+06   -1.16147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14999e+02   -2.11579e+02    5.39540e+01    3.50670e-06

           Step           Time
       33870000    67740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48019e+03    1.85114e+04    1.24112e+04    1.02892e+03   -2.95991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54355e+03    1.04490e+05    2.75232e+05   -1.71462e+04   -2.14521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20570e+04   -1.72956e+06    3.47280e+05   -1.38228e+06   -1.16139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11670e+02   -2.10931e+02   -1.72479e+02    3.54622e-06

           Step           Time
       33875000    67750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76320e+03    1.82630e+04    1.24408e+04    1.10338e+03   -3.03977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34572e+03    1.04141e+05    2.79951e+05   -1.72129e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19817e+04   -1.73037e+06    3.47987e+05   -1.38239e+06   -1.16135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12305e+02   -2.12572e+02   -4.59489e+01    3.71228e-06

           Step           Time
       33880000    67760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46167e+03    1.83111e+04    1.24490e+04    1.11285e+03   -2.88143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51424e+03    1.04050e+05    2.78072e+05   -1.71307e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22717e+04   -1.72899e+06    3.49096e+05   -1.37989e+06   -1.16134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10550e+02   -7.48833e+01    3.50388e-06

           Step           Time
       33885000    67770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54933e+03    1.82269e+04    1.25612e+04    1.11865e+03   -2.87559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61771e+03    1.04699e+05    2.78677e+05   -1.71513e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19889e+04   -1.72856e+06    3.50725e+05   -1.37784e+06   -1.16129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14762e+02   -2.11058e+02    2.95515e+01    3.55428e-06

           Step           Time
       33890000    67780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60510e+03    1.83348e+04    1.24853e+04    1.18202e+03   -2.76545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40783e+03    1.03968e+05    2.79307e+05   -1.71622e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22362e+04   -1.73047e+06    3.50952e+05   -1.37952e+06   -1.16127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14966e+02   -2.11325e+02   -2.70679e+00    3.61895e-06

           Step           Time
       33895000    67790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62987e+03    1.85043e+04    1.27139e+04    9.99139e+02   -2.91730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48994e+03    1.03813e+05    2.79665e+05   -1.72370e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19711e+04   -1.72841e+06    3.50294e+05   -1.37812e+06   -1.16123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14375e+02   -2.13169e+02    1.21766e+02    3.49922e-06

           Step           Time
       33900000    67800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59169e+03    1.79946e+04    1.24940e+04    1.12124e+03   -2.91518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68956e+03    1.04177e+05    2.78022e+05   -1.71418e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20173e+04   -1.72985e+06    3.48204e+05   -1.38164e+06   -1.16120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.10823e+02   -8.35660e+01    3.40614e-06

           Step           Time
       33905000    67810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43032e+03    1.82871e+04    1.24226e+04    1.03625e+03   -2.87463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55901e+03    1.04405e+05    2.79533e+05   -1.71972e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18692e+04   -1.73058e+06    3.48300e+05   -1.38228e+06   -1.16119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.12188e+02    6.07967e+01    3.55832e-06

           Step           Time
       33910000    67820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62714e+03    1.83783e+04    1.23517e+04    1.10420e+03   -2.89809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51398e+03    1.04106e+05    2.78286e+05   -1.71509e+04   -2.14617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21991e+04   -1.72765e+06    3.49264e+05   -1.37838e+06   -1.16115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11046e+02   -5.84106e-01    3.61141e-06

           Step           Time
       33915000    67830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58298e+03    1.83958e+04    1.25481e+04    1.11355e+03   -2.95513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36082e+03    1.03998e+05    2.79552e+05   -1.71355e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21141e+04   -1.72855e+06    3.49066e+05   -1.37948e+06   -1.16112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.10669e+02    3.22283e+01    3.71578e-06

           Step           Time
       33920000    67840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48662e+03    1.84840e+04    1.25050e+04    1.09476e+03   -2.96504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43068e+03    1.03960e+05    2.77155e+05   -1.71867e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19044e+04   -1.72964e+06    3.48012e+05   -1.38162e+06   -1.16111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.11927e+02   -5.26373e+01    3.72636e-06

           Step           Time
       33925000    67850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64417e+03    1.81957e+04    1.24421e+04    1.13827e+03   -2.85316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48504e+03    1.03717e+05    2.80902e+05   -1.71632e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.73034e+06    3.49716e+05   -1.38062e+06   -1.16108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13857e+02   -2.11349e+02    6.65780e+01    3.69626e-06

           Step           Time
       33930000    67860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48645e+03    1.82934e+04    1.24746e+04    1.18607e+03   -2.90565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33311e+03    1.03139e+05    2.78592e+05   -1.71910e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23459e+04   -1.72925e+06    3.47973e+05   -1.38127e+06   -1.16104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.12033e+02   -4.82341e+01    3.54359e-06

           Step           Time
       33935000    67870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53942e+03    1.80515e+04    1.23771e+04    1.12496e+03   -2.94066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35156e+03    1.04156e+05    2.78884e+05   -1.71931e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21904e+04   -1.72822e+06    3.49644e+05   -1.37858e+06   -1.16105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.12086e+02   -9.64411e+00    3.77748e-06

           Step           Time
       33940000    67880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78824e+03    1.85786e+04    1.24897e+04    1.05698e+03   -2.97707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38023e+03    1.03510e+05    2.80034e+05   -1.71271e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20529e+04   -1.73058e+06    3.48908e+05   -1.38168e+06   -1.16097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10463e+02   -7.49803e+01    3.66245e-06

           Step           Time
       33945000    67890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43874e+03    1.85127e+04    1.25141e+04    1.08884e+03   -2.99216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53383e+03    1.03651e+05    2.79230e+05   -1.71595e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20615e+04   -1.72801e+06    3.48817e+05   -1.37919e+06   -1.16095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11259e+02    9.21497e+01    3.70984e-06

           Step           Time
       33950000    67900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45988e+03    1.85755e+04    1.25712e+04    1.15777e+03   -2.93793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48079e+03    1.03384e+05    2.78516e+05   -1.71588e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23058e+04   -1.72887e+06    3.48318e+05   -1.38055e+06   -1.16091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.11240e+02    2.00453e+01    3.71464e-06

           Step           Time
       33955000    67910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39046e+03    1.84017e+04    1.25174e+04    1.04429e+03   -3.00090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46607e+03    1.03780e+05    2.79048e+05   -1.71625e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19732e+04   -1.73175e+06    3.48488e+05   -1.38326e+06   -1.16086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11331e+02   -3.87339e+01    3.56700e-06

           Step           Time
       33960000    67920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67396e+03    1.82579e+04    1.23101e+04    1.08011e+03   -2.86933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57245e+03    1.03988e+05    2.78973e+05   -1.71533e+04   -2.14731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22509e+04   -1.72823e+06    3.48960e+05   -1.37927e+06   -1.16081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11105e+02    1.65884e+01    3.59190e-06

           Step           Time
       33965000    67930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65916e+03    1.85276e+04    1.24453e+04    1.11127e+03   -2.98187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51386e+03    1.03731e+05    2.79450e+05   -1.71465e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21881e+04   -1.72810e+06    3.49540e+05   -1.37856e+06   -1.16082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.10938e+02    6.58491e+00    3.59021e-06

           Step           Time
       33970000    67940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44696e+03    1.86743e+04    1.24106e+04    1.05193e+03   -2.93786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33289e+03    1.03594e+05    2.80338e+05   -1.71285e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20740e+04   -1.73067e+06    3.48240e+05   -1.38243e+06   -1.16077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.10496e+02    3.08369e+01    3.53128e-06

           Step           Time
       33975000    67950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84019e+03    1.83678e+04    1.25561e+04    1.09271e+03   -2.89401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48344e+03    1.03578e+05    2.79824e+05   -1.71771e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21393e+04   -1.73051e+06    3.49582e+05   -1.38092e+06   -1.16076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.11691e+02    2.42607e+01    3.55921e-06

           Step           Time
       33980000    67960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71159e+03    1.82465e+04    1.23776e+04    1.10104e+03   -2.86345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49040e+03    1.03541e+05    2.81946e+05   -1.72147e+04   -2.15420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20218e+04   -1.73284e+06    3.49460e+05   -1.38338e+06   -1.16070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.12617e+02    5.75287e+01    3.75125e-06

           Step           Time
       33985000    67970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50356e+03    1.85405e+04    1.24199e+04    1.10180e+03   -3.00706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59872e+03    1.03801e+05    2.80704e+05   -1.71795e+04   -2.15293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19927e+04   -1.73246e+06    3.48688e+05   -1.38377e+06   -1.16066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11751e+02    1.25993e+02    3.58113e-06

           Step           Time
       33990000    67980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47363e+03    1.82937e+04    1.25844e+04    1.08881e+03   -2.86228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51228e+03    1.03793e+05    2.75963e+05   -1.71599e+04   -2.14440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20636e+04   -1.72865e+06    3.48317e+05   -1.38033e+06   -1.16064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.11269e+02   -1.01611e+02    3.54786e-06

           Step           Time
       33995000    67990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72565e+03    1.84002e+04    1.23653e+04    1.09721e+03   -2.76096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39403e+03    1.03823e+05    2.76501e+05   -1.71999e+04   -2.14448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23105e+04   -1.72782e+06    3.47799e+05   -1.38002e+06   -1.16060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.12252e+02   -5.31264e+01    3.61739e-06

           Step           Time
       34000000    68000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71129e+03    1.84072e+04    1.24466e+04    1.14248e+03   -2.89429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55206e+03    1.03320e+05    2.77909e+05   -1.71192e+04   -2.14554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21881e+04   -1.72788e+06    3.49707e+05   -1.37817e+06   -1.16060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.10269e+02   -7.17478e+01    3.51164e-06

           Step           Time
       34005000    68010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33873e+03    1.82469e+04    1.23135e+04    1.05553e+03   -2.84806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54312e+03    1.03856e+05    2.78576e+05   -1.71523e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21165e+04   -1.72865e+06    3.46709e+05   -1.38194e+06   -1.16054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11158e+02   -2.11081e+02    2.80164e+01    3.60694e-06

           Step           Time
       34010000    68020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46419e+03    1.81572e+04    1.23621e+04    1.07616e+03   -2.79303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56811e+03    1.04092e+05    2.80945e+05   -1.71541e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19467e+04   -1.73149e+06    3.48088e+05   -1.38340e+06   -1.16050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11125e+02    1.01438e+01    3.57261e-06

           Step           Time
       34015000    68030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50615e+03    1.84028e+04    1.24442e+04    1.13188e+03   -2.85387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42703e+03    1.03702e+05    2.77844e+05   -1.71513e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22230e+04   -1.72970e+06    3.48813e+05   -1.38089e+06   -1.16047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11056e+02   -2.73480e+01    3.59905e-06

           Step           Time
       34020000    68040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59714e+03    1.79764e+04    1.23504e+04    1.10951e+03   -2.94291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64149e+03    1.03809e+05    2.81507e+05   -1.71669e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21929e+04   -1.73192e+06    3.47424e+05   -1.38449e+06   -1.16044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11799e+02   -2.11440e+02    1.44627e+02    3.38429e-06

           Step           Time
       34025000    68050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38877e+03    1.84302e+04    1.25090e+04    1.16250e+03   -2.95484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50400e+03    1.03710e+05    2.78456e+05   -1.71518e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.72935e+06    3.49052e+05   -1.38030e+06   -1.16044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11070e+02   -3.34251e+01    3.54041e-06

           Step           Time
       34030000    68060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38836e+03    1.84606e+04    1.24459e+04    1.03763e+03   -2.89281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56502e+03    1.03898e+05    2.79077e+05   -1.71219e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20978e+04   -1.72791e+06    3.47775e+05   -1.38013e+06   -1.16040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.10334e+02   -1.77371e+01    3.53143e-06

           Step           Time
       34035000    68070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49093e+03    1.82978e+04    1.26454e+04    1.14048e+03   -2.91512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54538e+03    1.03764e+05    2.79352e+05   -1.71865e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20565e+04   -1.73160e+06    3.50742e+05   -1.38086e+06   -1.16035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14777e+02   -2.11923e+02   -2.25697e+01    3.66569e-06

           Step           Time
       34040000    68080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66203e+03    1.84357e+04    1.24767e+04    1.15171e+03   -2.88746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58421e+03    1.03641e+05    2.77134e+05   -1.71880e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18640e+04   -1.72987e+06    3.49579e+05   -1.38029e+06   -1.16035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.11959e+02   -5.42452e+01    3.55777e-06

           Step           Time
       34045000    68090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53509e+03    1.87664e+04    1.25870e+04    1.06386e+03   -2.98309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44093e+03    1.03546e+05    2.78683e+05   -1.71609e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21121e+04   -1.72870e+06    3.48106e+05   -1.38059e+06   -1.16032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.11292e+02    2.13866e+00    3.58369e-06

           Step           Time
       34050000    68100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53422e+03    1.80602e+04    1.24798e+04    1.10404e+03   -2.83915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32857e+03    1.04556e+05    2.78857e+05   -1.71252e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21301e+04   -1.73179e+06    3.48342e+05   -1.38345e+06   -1.16031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10415e+02   -1.28288e+02    3.49181e-06

           Step           Time
       34055000    68110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55566e+03    1.82537e+04    1.25396e+04    1.07888e+03   -2.88162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54568e+03    1.03943e+05    2.80024e+05   -1.71966e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19388e+04   -1.72890e+06    3.48743e+05   -1.38016e+06   -1.16028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.12173e+02    5.58921e+01    3.37887e-06

           Step           Time
       34060000    68120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75566e+03    1.85219e+04    1.23322e+04    1.09298e+03   -2.86028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46158e+03    1.03825e+05    2.78087e+05   -1.71381e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19293e+04   -1.72969e+06    3.48024e+05   -1.38166e+06   -1.16024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.10732e+02   -7.70136e+01    3.57614e-06

           Step           Time
       34065000    68130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49673e+03    1.83622e+04    1.24011e+04    1.05578e+03   -2.77393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59983e+03    1.03694e+05    2.80415e+05   -1.71280e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21456e+04   -1.72998e+06    3.48338e+05   -1.38164e+06   -1.16019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.10485e+02    9.49322e+01    3.47930e-06

           Step           Time
       34070000    68140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61578e+03    1.75254e+04    1.26265e+04    1.06119e+03   -2.79059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58070e+03    1.03732e+05    2.81139e+05   -1.71387e+04   -2.15224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20621e+04   -1.73182e+06    3.48130e+05   -1.38369e+06   -1.16019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.10748e+02   -1.19496e+00    3.41720e-06

           Step           Time
       34075000    68150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53755e+03    1.82438e+04    1.24090e+04    1.06561e+03   -2.80774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46704e+03    1.03738e+05    2.79557e+05   -1.71638e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.72880e+06    3.47862e+05   -1.38094e+06   -1.16012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12192e+02   -2.11365e+02    3.00588e+00    3.37442e-06

           Step           Time
       34080000    68160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77616e+03    1.83644e+04    1.24914e+04    1.06076e+03   -2.78218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42561e+03    1.03433e+05    2.80155e+05   -1.71865e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19154e+04   -1.72995e+06    3.48118e+05   -1.38183e+06   -1.16007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.11923e+02    4.27444e+01    3.50946e-06

           Step           Time
       34085000    68170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47805e+03    1.81242e+04    1.24569e+04    1.12423e+03   -2.91941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42157e+03    1.04548e+05    2.80296e+05   -1.71356e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22465e+04   -1.72969e+06    3.46749e+05   -1.38294e+06   -1.16007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11194e+02   -2.10670e+02    3.15338e+01    3.44041e-06

           Step           Time
       34090000    68180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49963e+03    1.85362e+04    1.25024e+04    1.07309e+03   -2.87009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66515e+03    1.03917e+05    2.76891e+05   -1.71319e+04   -2.14522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21793e+04   -1.72796e+06    3.49910e+05   -1.37805e+06   -1.16006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14030e+02   -2.10579e+02   -3.06461e+01    3.54032e-06

           Step           Time
       34095000    68190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66965e+03    1.85583e+04    1.23200e+04    1.05341e+03   -2.92072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52002e+03    1.03745e+05    2.75983e+05   -1.71723e+04   -2.14461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20159e+04   -1.72884e+06    3.48208e+05   -1.38063e+06   -1.15999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.11572e+02   -4.87058e+01    3.55770e-06

           Step           Time
       34100000    68200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60520e+03    1.80657e+04    1.22779e+04    1.11615e+03   -2.73301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39618e+03    1.03971e+05    2.81692e+05   -1.72179e+04   -2.15605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21086e+04   -1.73477e+06    3.48714e+05   -1.38606e+06   -1.15996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.12696e+02    1.71336e+01    3.35129e-06

           Step           Time
       34105000    68210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61757e+03    1.81727e+04    1.24181e+04    1.03191e+03   -2.92644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51558e+03    1.03733e+05    2.80333e+05   -1.71775e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21950e+04   -1.72925e+06    3.47139e+05   -1.38211e+06   -1.15991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11543e+02   -2.11700e+02    6.51571e+01    3.43695e-06

           Step           Time
       34110000    68220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34247e+03    1.85228e+04    1.25593e+04    1.13245e+03   -2.91628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54985e+03    1.03543e+05    2.79649e+05   -1.71684e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19945e+04   -1.72977e+06    3.48845e+05   -1.38093e+06   -1.15991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11478e+02    1.83001e+01    3.57487e-06

           Step           Time
       34115000    68230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50162e+03    1.85326e+04    1.24353e+04    1.07942e+03   -2.83010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60385e+03    1.03817e+05    2.78513e+05   -1.72012e+04   -2.14658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21456e+04   -1.72798e+06    3.48354e+05   -1.37963e+06   -1.15987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.12284e+02    6.34430e+01    3.44544e-06

           Step           Time
       34120000    68240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49324e+03    1.81941e+04    1.22834e+04    1.05661e+03   -2.77185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52530e+03    1.03837e+05    2.76904e+05   -1.71341e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22954e+04   -1.72871e+06    3.47932e+05   -1.38078e+06   -1.15985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.10633e+02   -1.06221e+02    3.50552e-06

           Step           Time
       34125000    68250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58061e+03    1.83974e+04    1.25044e+04    1.10480e+03   -2.80144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53905e+03    1.03649e+05    2.78537e+05   -1.71311e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20433e+04   -1.72990e+06    3.49804e+05   -1.38010e+06   -1.15982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.10559e+02   -8.43273e+01    3.66557e-06

           Step           Time
       34130000    68260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39963e+03    1.82362e+04    1.23916e+04    1.05971e+03   -2.76116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49814e+03    1.04057e+05    2.82377e+05   -1.72049e+04   -2.15453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19833e+04   -1.73249e+06    3.47893e+05   -1.38460e+06   -1.15977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.12375e+02    1.04923e+02    3.56486e-06

           Step           Time
       34135000    68270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51814e+03    1.85680e+04    1.24120e+04    1.14186e+03   -2.82190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42331e+03    1.03801e+05    2.80225e+05   -1.71506e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20487e+04   -1.72884e+06    3.48292e+05   -1.38055e+06   -1.15971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.11039e+02    2.47401e+01    3.60591e-06

           Step           Time
       34140000    68280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46638e+03    1.82568e+04    1.25015e+04    1.11531e+03   -2.86444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43543e+03    1.03667e+05    2.79080e+05   -1.71508e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.72696e+06    3.49690e+05   -1.37727e+06   -1.15977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.11043e+02    2.48920e+01    3.62797e-06

           Step           Time
       34145000    68290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57872e+03    1.86180e+04    1.23368e+04    1.11500e+03   -2.73756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50414e+03    1.03808e+05    2.79210e+05   -1.71925e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23021e+04   -1.72944e+06    3.48970e+05   -1.38047e+06   -1.15970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.12072e+02    5.61917e+00    3.59644e-06

           Step           Time
       34150000    68300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54902e+03    1.86640e+04    1.23104e+04    1.11981e+03   -2.84842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46045e+03    1.03021e+05    2.75981e+05   -1.71234e+04   -2.14417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22998e+04   -1.72874e+06    3.49605e+05   -1.37913e+06   -1.15973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.10371e+02   -1.44067e+02    3.89626e-06

           Step           Time
       34155000    68310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63454e+03    1.81062e+04    1.24139e+04    1.04647e+03   -2.84066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56577e+03    1.03765e+05    2.80988e+05   -1.71823e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21373e+04   -1.73013e+06    3.48239e+05   -1.38190e+06   -1.15964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.11819e+02    7.11295e+01    3.63382e-06

           Step           Time
       34160000    68320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48317e+03    1.86236e+04    1.24119e+04    1.05972e+03   -2.88458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47806e+03    1.03913e+05    2.78716e+05   -1.71393e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20225e+04   -1.72981e+06    3.47688e+05   -1.38212e+06   -1.15962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.10762e+02    1.15767e+01    3.56219e-06

           Step           Time
       34165000    68330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44734e+03    1.84358e+04    1.24337e+04    1.08352e+03   -2.90182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60732e+03    1.03511e+05    2.80544e+05   -1.71363e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21228e+04   -1.72974e+06    3.47412e+05   -1.38233e+06   -1.15961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11789e+02   -2.10688e+02    1.67903e+01    3.57776e-06

           Step           Time
       34170000    68340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54196e+03    1.84209e+04    1.23927e+04    1.10689e+03   -2.82615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54837e+03    1.03877e+05    2.80828e+05   -1.71651e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23749e+04   -1.72814e+06    3.46449e+05   -1.38169e+06   -1.15956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10925e+02   -2.11397e+02    7.76939e+01    3.52659e-06

           Step           Time
       34175000    68350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36411e+03    1.83656e+04    1.25842e+04    1.12682e+03   -2.87998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43713e+03    1.03793e+05    2.77749e+05   -1.71568e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23293e+04   -1.72865e+06    3.48846e+05   -1.37980e+06   -1.15959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11191e+02   -5.89013e+01    3.55454e-06

           Step           Time
       34180000    68360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69499e+03    1.85357e+04    1.24434e+04    1.08931e+03   -2.85215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48859e+03    1.03848e+05    2.79979e+05   -1.71709e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.72976e+06    3.48896e+05   -1.38086e+06   -1.15953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11539e+02    2.44595e+01    3.56335e-06

           Step           Time
       34185000    68370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61713e+03    1.84862e+04    1.24815e+04    1.09435e+03   -2.84619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40802e+03    1.03734e+05    2.80330e+05   -1.71802e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22096e+04   -1.73057e+06    3.50874e+05   -1.37970e+06   -1.15952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14896e+02   -2.11768e+02   -2.65685e+00    3.53799e-06

           Step           Time
       34190000    68380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77788e+03    1.85155e+04    1.24177e+04    1.15929e+03   -2.85112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40656e+03    1.03150e+05    2.80215e+05   -1.71579e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20669e+04   -1.73161e+06    3.48663e+05   -1.38295e+06   -1.15945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11219e+02   -5.13828e+01    3.61951e-06

           Step           Time
       34195000    68390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72807e+03    1.85820e+04    1.22990e+04    1.10813e+03   -2.84145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50511e+03    1.03663e+05    2.77225e+05   -1.71196e+04   -2.14627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24721e+04   -1.72865e+06    3.49642e+05   -1.37901e+06   -1.15943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.10279e+02   -1.24689e+02    3.66163e-06

           Step           Time
       34200000    68400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78821e+03    1.82934e+04    1.22921e+04    1.01442e+03   -2.88207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50780e+03    1.03414e+05    2.81396e+05   -1.71976e+04   -2.15409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20012e+04   -1.73346e+06    3.49690e+05   -1.38377e+06   -1.15938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.12195e+02    5.27927e+00    3.64191e-06

           Step           Time
       34205000    68410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84056e+03    1.80256e+04    1.25449e+04    1.19366e+03   -2.83236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41256e+03    1.03789e+05    2.78413e+05   -1.71507e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20401e+04   -1.72978e+06    3.47687e+05   -1.38209e+06   -1.15936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.11041e+02   -1.17645e+02    3.74388e-06

           Step           Time
       34210000    68420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56238e+03    1.83319e+04    1.23601e+04    1.05861e+03   -2.75474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49485e+03    1.03933e+05    2.77952e+05   -1.71767e+04   -2.14654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20375e+04   -1.72874e+06    3.48399e+05   -1.38034e+06   -1.15932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.11682e+02   -1.99357e+01    3.46471e-06

           Step           Time
       34215000    68430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50578e+03    1.84390e+04    1.25264e+04    1.11667e+03   -2.93258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57161e+03    1.04159e+05    2.78124e+05   -1.71602e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22275e+04   -1.73006e+06    3.50211e+05   -1.37985e+06   -1.15930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14301e+02   -2.11276e+02    3.15292e+01    3.71536e-06

           Step           Time
       34220000    68440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26051e+03    1.83308e+04    1.23767e+04    1.08348e+03   -2.93325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54714e+03    1.04429e+05    2.78859e+05   -1.71965e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19629e+04   -1.73210e+06    3.47271e+05   -1.38483e+06   -1.15924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11662e+02   -2.12168e+02   -1.50782e+01    3.39122e-06

           Step           Time
       34225000    68450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39319e+03    1.86360e+04    1.24074e+04    1.11991e+03   -2.84255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45037e+03    1.03950e+05    2.80734e+05   -1.71878e+04   -2.15414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19051e+04   -1.73358e+06    3.51389e+05   -1.38219e+06   -1.15923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15358e+02   -2.11956e+02    1.84684e+01    3.48443e-06

           Step           Time
       34230000    68460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43656e+03    1.84640e+04    1.22851e+04    1.06670e+03   -2.82937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46466e+03    1.04263e+05    2.80873e+05   -1.71574e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21564e+04   -1.73121e+06    3.47229e+05   -1.38398e+06   -1.15919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11625e+02   -2.11206e+02    1.81075e+01    3.66795e-06

           Step           Time
       34235000    68470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37265e+03    1.81877e+04    1.25646e+04    1.13599e+03   -2.86889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63321e+03    1.04195e+05    2.80395e+05   -1.71780e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22471e+04   -1.72893e+06    3.48103e+05   -1.38083e+06   -1.15918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.11714e+02    1.01900e+02    3.51433e-06

           Step           Time
       34240000    68480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54977e+03    1.84535e+04    1.24028e+04    1.06593e+03   -2.85101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44676e+03    1.04169e+05    2.78397e+05   -1.71199e+04   -2.14557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20664e+04   -1.72699e+06    3.49232e+05   -1.37776e+06   -1.15917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.10285e+02   -5.15202e+01    3.73870e-06

           Step           Time
       34245000    68490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66070e+03    1.85742e+04    1.22839e+04    1.09091e+03   -2.84192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52861e+03    1.03896e+05    2.79306e+05   -1.71805e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20816e+04   -1.73126e+06    3.50103e+05   -1.38116e+06   -1.15912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14204e+02   -2.11774e+02    7.76612e+00    3.62318e-06

           Step           Time
       34250000    68500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44361e+03    1.84455e+04    1.23268e+04    1.05752e+03   -2.96012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53542e+03    1.03475e+05    2.80461e+05   -1.71884e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19763e+04   -1.73231e+06    3.49352e+05   -1.38296e+06   -1.15914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11970e+02    7.45566e+01    3.65680e-06

           Step           Time
       34255000    68510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56997e+03    1.79068e+04    1.25242e+04    1.10285e+03   -2.89385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52630e+03    1.04063e+05    2.80898e+05   -1.71908e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21542e+04   -1.73102e+06    3.47636e+05   -1.38338e+06   -1.15907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.12029e+02    1.10377e+02    3.59216e-06

           Step           Time
       34260000    68520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58698e+03    1.84745e+04    1.22111e+04    1.07191e+03   -2.79021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53914e+03    1.03810e+05    2.79604e+05   -1.71620e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21885e+04   -1.72893e+06    3.50880e+05   -1.37805e+06   -1.15906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14901e+02   -2.11321e+02    4.20056e+01    3.57698e-06

           Step           Time
       34265000    68530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69753e+03    1.82779e+04    1.22089e+04    1.15933e+03   -2.87064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35960e+03    1.03773e+05    2.78535e+05   -1.71904e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21592e+04   -1.72973e+06    3.48151e+05   -1.38158e+06   -1.15898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.12018e+02   -9.45648e+01    3.68006e-06

           Step           Time
       34270000    68540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62589e+03    1.81048e+04    1.24382e+04    1.01963e+03   -2.88959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55231e+03    1.03805e+05    2.77367e+05   -1.71373e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21730e+04   -1.73016e+06    3.48356e+05   -1.38181e+06   -1.15898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10714e+02   -1.23187e+02    3.65064e-06

           Step           Time
       34275000    68550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54055e+03    1.82476e+04    1.24949e+04    1.07185e+03   -2.80925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48260e+03    1.04361e+05    2.80333e+05   -1.71543e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19892e+04   -1.73082e+06    3.48019e+05   -1.38280e+06   -1.15893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.11130e+02   -1.56433e+01    3.57101e-06

           Step           Time
       34280000    68560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54604e+03    1.86418e+04    1.23760e+04    1.08457e+03   -2.95570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48199e+03    1.03566e+05    2.79736e+05   -1.72166e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20130e+04   -1.72919e+06    3.49033e+05   -1.38016e+06   -1.15891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.12665e+02    7.14871e+01    3.49897e-06

           Step           Time
       34285000    68570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49566e+03    1.83609e+04    1.22735e+04    1.10161e+03   -2.81902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50367e+03    1.04383e+05    2.77281e+05   -1.71350e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21615e+04   -1.72870e+06    3.48848e+05   -1.37985e+06   -1.15889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.10657e+02   -1.09346e+02    3.49639e-06

           Step           Time
       34290000    68580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75614e+03    1.81589e+04    1.23365e+04    1.09651e+03   -2.91078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52716e+03    1.04019e+05    2.79202e+05   -1.71576e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20098e+04   -1.72981e+06    3.48191e+05   -1.38162e+06   -1.15885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11212e+02   -5.41313e+01    3.60106e-06

           Step           Time
       34295000    68590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64392e+03    1.83033e+04    1.24826e+04    1.10558e+03   -2.88230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39771e+03    1.04064e+05    2.78503e+05   -1.71579e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19763e+04   -1.72926e+06    3.47367e+05   -1.38190e+06   -1.15881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11748e+02   -2.11218e+02   -7.97789e+01    3.69041e-06

           Step           Time
       34300000    68600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62789e+03    1.83566e+04    1.23928e+04    1.07664e+03   -2.83601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55391e+03    1.03909e+05    2.78074e+05   -1.71339e+04   -2.14706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.72890e+06    3.49299e+05   -1.37960e+06   -1.15879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10630e+02    1.36546e+01    3.58154e-06

           Step           Time
       34305000    68610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60236e+03    1.80570e+04    1.24033e+04    1.05808e+03   -2.93162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54645e+03    1.04048e+05    2.80915e+05   -1.71802e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19600e+04   -1.73014e+06    3.48488e+05   -1.38165e+06   -1.15876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11767e+02    3.95127e+01    3.52658e-06

           Step           Time
       34310000    68620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66487e+03    1.82095e+04    1.25195e+04    1.09663e+03   -2.93858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43745e+03    1.03923e+05    2.77955e+05   -1.71414e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23261e+04   -1.72819e+06    3.47644e+05   -1.38055e+06   -1.15873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11997e+02   -2.10813e+02   -6.82061e+01    3.58420e-06

           Step           Time
       34315000    68630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73062e+03    1.84422e+04    1.25218e+04    1.13030e+03   -2.88007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42595e+03    1.03331e+05    2.76572e+05   -1.71539e+04   -2.14447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21771e+04   -1.72817e+06    3.48890e+05   -1.37928e+06   -1.15874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11120e+02   -5.64125e+01    3.60002e-06

           Step           Time
       34320000    68640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45719e+03    1.83073e+04    1.24846e+04    1.12346e+03   -2.99625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51343e+03    1.04180e+05    2.78928e+05   -1.71656e+04   -2.14635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21347e+04   -1.72739e+06    3.47548e+05   -1.37984e+06   -1.15868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.11408e+02   -1.32589e+01    3.60223e-06

           Step           Time
       34325000    68650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33912e+03    1.86270e+04    1.25680e+04    1.15280e+03   -2.88858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46755e+03    1.04289e+05    2.76996e+05   -1.71613e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22041e+04   -1.72943e+06    3.50407e+05   -1.37903e+06   -1.15867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14477e+02   -2.11301e+02   -7.26222e+00    3.51047e-06

           Step           Time
       34330000    68660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33662e+03    1.86916e+04    1.26434e+04    1.06053e+03   -2.75519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48087e+03    1.04223e+05    2.80524e+05   -1.72049e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.72856e+06    3.50004e+05   -1.37856e+06   -1.15863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14115e+02   -2.12377e+02    1.16460e+02    3.64583e-06

           Step           Time
       34335000    68670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47821e+03    1.84149e+04    1.24547e+04    1.06647e+03   -2.88756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51533e+03    1.04379e+05    2.77778e+05   -1.71571e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21902e+04   -1.72893e+06    3.50032e+05   -1.37889e+06   -1.15864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14141e+02   -2.11199e+02   -6.13723e+01    3.57566e-06

           Step           Time
       34340000    68680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48415e+03    1.81508e+04    1.25368e+04    1.13223e+03   -2.76022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46493e+03    1.04349e+05    2.79457e+05   -1.71437e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22325e+04   -1.72952e+06    3.49027e+05   -1.38049e+06   -1.15864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.10870e+02    2.00842e+00    3.66986e-06

           Step           Time
       34345000    68690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48788e+03    1.84897e+04    1.24783e+04    1.12032e+03   -2.88955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47736e+03    1.03607e+05    2.77066e+05   -1.71312e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21171e+04   -1.72930e+06    3.49110e+05   -1.38020e+06   -1.15858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.10564e+02   -6.32338e+01    3.56524e-06

           Step           Time
       34350000    68700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39602e+03    1.85831e+04    1.27423e+04    1.14054e+03   -3.06508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56299e+03    1.04076e+05    2.78324e+05   -1.71489e+04   -2.14559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20875e+04   -1.72689e+06    3.51038e+05   -1.37585e+06   -1.15857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15043e+02   -2.10999e+02    2.40634e+01    3.51745e-06

           Step           Time
       34355000    68710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63517e+03    1.84484e+04    1.24512e+04    1.06263e+03   -2.86471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58485e+03    1.03797e+05    2.79779e+05   -1.71922e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21396e+04   -1.72908e+06    3.49064e+05   -1.38002e+06   -1.15851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.12064e+02    6.80224e+01    3.45277e-06

           Step           Time
       34360000    68720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40525e+03    1.82557e+04    1.25528e+04    1.09120e+03   -2.88326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58910e+03    1.04037e+05    2.80717e+05   -1.71726e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19861e+04   -1.72816e+06    3.48895e+05   -1.37926e+06   -1.15847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11581e+02    1.19207e+02    3.43650e-06

           Step           Time
       34365000    68730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75202e+03    1.81124e+04    1.25305e+04    1.07497e+03   -2.90919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68193e+03    1.04314e+05    2.79783e+05   -1.71831e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19780e+04   -1.72879e+06    3.48980e+05   -1.37981e+06   -1.15845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.11839e+02    6.28419e+01    3.57045e-06

           Step           Time
       34370000    68740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57512e+03    1.83866e+04    1.25550e+04    1.11246e+03   -2.84941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51764e+03    1.03696e+05    2.79276e+05   -1.71301e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19993e+04   -1.73115e+06    3.47530e+05   -1.38362e+06   -1.15846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11894e+02   -2.10537e+02   -1.24375e+01    3.55012e-06

           Step           Time
       34375000    68750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59457e+03    1.85114e+04    1.24468e+04    1.05929e+03   -2.88923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62262e+03    1.03985e+05    2.81665e+05   -1.71955e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19806e+04   -1.72977e+06    3.48946e+05   -1.38082e+06   -1.15839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.12144e+02    1.64788e+02    3.31177e-06

           Step           Time
       34380000    68760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40605e+03    1.82584e+04    1.23409e+04    1.08987e+03   -2.91640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65261e+03    1.04336e+05    2.80175e+05   -1.71575e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72982e+06    3.49814e+05   -1.38000e+06   -1.15836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.11208e+02    8.24700e+01    3.45164e-06

           Step           Time
       34385000    68770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34017e+03    1.81701e+04    1.23814e+04    1.05803e+03   -2.81036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55201e+03    1.04154e+05    2.78810e+05   -1.71654e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20149e+04   -1.73054e+06    3.45638e+05   -1.38490e+06   -1.15837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.11402e+02   -2.16592e+01    3.54538e-06

           Step           Time
       34390000    68780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27466e+03    1.83931e+04    1.23221e+04    1.09053e+03   -2.75511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64496e+03    1.03727e+05    2.80716e+05   -1.72036e+04   -2.15210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18855e+04   -1.73200e+06    3.47465e+05   -1.38454e+06   -1.15833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11837e+02   -2.12344e+02    9.65965e+01    3.43033e-06

           Step           Time
       34395000    68790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74128e+03    1.84583e+04    1.25468e+04    1.09229e+03   -2.79935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47023e+03    1.03741e+05    2.77445e+05   -1.71675e+04   -2.14551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.72791e+06    3.49512e+05   -1.37839e+06   -1.15834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.11456e+02   -3.98919e+01    3.45535e-06

           Step           Time
       34400000    68800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56959e+03    1.81572e+04    1.23487e+04    1.07561e+03   -2.84129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68904e+03    1.03903e+05    2.78132e+05   -1.71592e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22809e+04   -1.73033e+06    3.48744e+05   -1.38159e+06   -1.15828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11252e+02    2.97743e+01    3.90599e-06

           Step           Time
       34405000    68810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68220e+03    1.84537e+04    1.23726e+04    1.03043e+03   -2.85109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57988e+03    1.03509e+05    2.78507e+05   -1.71891e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21405e+04   -1.73036e+06    3.49094e+05   -1.38127e+06   -1.15821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11985e+02    4.19299e+01    3.47322e-06

           Step           Time
       34410000    68820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53617e+03    1.80597e+04    1.23623e+04    1.14836e+03   -2.91366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51022e+03    1.03853e+05    2.79318e+05   -1.71433e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20438e+04   -1.73040e+06    3.49175e+05   -1.38122e+06   -1.15824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.10859e+02    1.07890e+01    3.56641e-06

           Step           Time
       34415000    68830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72752e+03    1.83085e+04    1.25705e+04    1.09271e+03   -2.99466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57539e+03    1.03546e+05    2.79153e+05   -1.71281e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22064e+04   -1.72923e+06    3.50349e+05   -1.37889e+06   -1.15819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14425e+02   -2.10486e+02    1.93551e+01    3.54639e-06

           Step           Time
       34420000    68840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33643e+03    1.81925e+04    1.23899e+04    1.14273e+03   -2.84512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45201e+03    1.03752e+05    2.79273e+05   -1.71504e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21062e+04   -1.73199e+06    3.49109e+05   -1.38288e+06   -1.15819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11036e+02   -7.73524e+01    3.52800e-06

           Step           Time
       34425000    68850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59988e+03    1.84004e+04    1.26109e+04    1.12927e+03   -2.94816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50895e+03    1.04043e+05    2.79086e+05   -1.71738e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21026e+04   -1.73082e+06    3.48674e+05   -1.38215e+06   -1.15811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11611e+02    2.42182e+01    3.55240e-06

Writing checkpoint, step 34427500 at Thu Dec 14 04:14:24 2023


           Step           Time
       34430000    68860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53001e+03    1.83719e+04    1.23936e+04    1.10635e+03   -2.91670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47562e+03    1.04389e+05    2.79032e+05   -1.71583e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21988e+04   -1.73168e+06    3.49529e+05   -1.38215e+06   -1.15808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.11229e+02   -7.32780e+01    3.47408e-06

           Step           Time
       34435000    68870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46698e+03    1.80776e+04    1.22384e+04    1.05162e+03   -2.84096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52005e+03    1.04495e+05    2.79794e+05   -1.71569e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23713e+04   -1.72865e+06    3.48075e+05   -1.38058e+06   -1.15806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.11193e+02    4.19919e+01    3.45591e-06

           Step           Time
       34440000    68880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47524e+03    1.86970e+04    1.24048e+04    1.09658e+03   -2.76129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54121e+03    1.04040e+05    2.78511e+05   -1.71471e+04   -2.14666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22316e+04   -1.72757e+06    3.48914e+05   -1.37865e+06   -1.15798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10953e+02    3.66267e+01    3.54089e-06

           Step           Time
       34445000    68890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73084e+03    1.82756e+04    1.22569e+04    1.12076e+03   -2.90163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43367e+03    1.04345e+05    2.79367e+05   -1.71173e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.72844e+06    3.49262e+05   -1.37917e+06   -1.15794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.10221e+02   -5.03134e+01    3.51728e-06

           Step           Time
       34450000    68900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46947e+03    1.80898e+04    1.22254e+04    1.06551e+03   -2.95459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61757e+03    1.04105e+05    2.79032e+05   -1.71745e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20615e+04   -1.73061e+06    3.47625e+05   -1.38298e+06   -1.15794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.11628e+02    3.29845e+01    3.59651e-06

           Step           Time
       34455000    68910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62494e+03    1.85393e+04    1.24093e+04    1.05864e+03   -2.90265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60852e+03    1.04090e+05    2.76778e+05   -1.71753e+04   -2.14611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21933e+04   -1.72888e+06    3.50061e+05   -1.37882e+06   -1.15789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14166e+02   -2.11646e+02   -4.89852e+01    3.61253e-06

           Step           Time
       34460000    68920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38874e+03    1.81487e+04    1.23115e+04    1.09058e+03   -2.87935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64461e+03    1.04086e+05    2.81851e+05   -1.71430e+04   -2.15356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23108e+04   -1.73175e+06    3.47556e+05   -1.38419e+06   -1.15786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11918e+02   -2.10853e+02    1.53845e+02    3.62167e-06

           Step           Time
       34465000    68930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68708e+03    1.85928e+04    1.24318e+04    1.16374e+03   -2.91015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51800e+03    1.03746e+05    2.78816e+05   -1.71325e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20183e+04   -1.72864e+06    3.48629e+05   -1.38001e+06   -1.15783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10594e+02   -7.72440e+01    3.40205e-06

           Step           Time
       34470000    68940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53527e+03    1.83631e+04    1.22465e+04    1.09860e+03   -2.85252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48791e+03    1.03661e+05    2.80863e+05   -1.71281e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22371e+04   -1.72965e+06    3.47347e+05   -1.38231e+06   -1.15780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11730e+02   -2.10486e+02    4.48852e+01    3.60716e-06

           Step           Time
       34475000    68950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58128e+03    1.85367e+04    1.22677e+04    1.13092e+03   -2.79261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60013e+03    1.03833e+05    2.77492e+05   -1.70973e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21703e+04   -1.72985e+06    3.50296e+05   -1.37956e+06   -1.15784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14377e+02   -2.09732e+02   -7.86247e+01    3.64238e-06

           Step           Time
       34480000    68960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55600e+03    1.82238e+04    1.24945e+04    1.10271e+03   -2.85897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55603e+03    1.04328e+05    2.80848e+05   -1.71596e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20578e+04   -1.72929e+06    3.49227e+05   -1.38006e+06   -1.15774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11261e+02    1.02340e+02    3.44803e-06

           Step           Time
       34485000    68970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56274e+03    1.85638e+04    1.25253e+04    1.16193e+03   -2.88047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61372e+03    1.04508e+05    2.80382e+05   -1.71646e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.73075e+06    3.49409e+05   -1.38134e+06   -1.15770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.11384e+02    7.77917e+01    3.62085e-06

           Step           Time
       34490000    68980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66576e+03    1.82644e+04    1.24520e+04    1.06210e+03   -2.76400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52475e+03    1.04146e+05    2.76294e+05   -1.71483e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21508e+04   -1.72795e+06    3.51524e+05   -1.37643e+06   -1.15772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15480e+02   -2.10983e+02   -9.00476e+01    3.58370e-06

           Step           Time
       34495000    68990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51141e+03    1.84898e+04    1.23334e+04    1.20037e+03   -2.78534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55822e+03    1.04060e+05    2.77304e+05   -1.71547e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.73006e+06    3.49590e+05   -1.38047e+06   -1.15766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.11139e+02   -1.66414e+01    3.50576e-06

           Step           Time
       34500000    69000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36840e+03    1.83110e+04    1.23932e+04    1.09030e+03   -2.81645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57723e+03    1.03819e+05    2.78770e+05   -1.71766e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.72911e+06    3.49546e+05   -1.37956e+06   -1.15763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.11678e+02    1.23237e+02    3.48945e-06

           Step           Time
       34505000    69010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58122e+03    1.85885e+04    1.27291e+04    1.10115e+03   -2.94604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41199e+03    1.04147e+05    2.77686e+05   -1.71231e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21898e+04   -1.72872e+06    3.48377e+05   -1.38034e+06   -1.15755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.10363e+02   -1.06841e+02    3.55349e-06

           Step           Time
       34510000    69020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70519e+03    1.83352e+04    1.23351e+04    1.02570e+03   -2.84244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56773e+03    1.03854e+05    2.78229e+05   -1.71879e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22164e+04   -1.72911e+06    3.48839e+05   -1.38027e+06   -1.15753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11956e+02   -2.17470e+01    3.52083e-06

           Step           Time
       34515000    69030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58000e+03    1.83578e+04    1.25452e+04    1.06371e+03   -2.85290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42681e+03    1.04413e+05    2.81604e+05   -1.71860e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20721e+04   -1.73018e+06    3.50367e+05   -1.37981e+06   -1.15755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14441e+02   -2.11909e+02    1.09385e+02    3.42697e-06

           Step           Time
       34520000    69040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61356e+03    1.82652e+04    1.24735e+04    1.13395e+03   -2.96888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40293e+03    1.04114e+05    2.79649e+05   -1.71520e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21646e+04   -1.73061e+06    3.48787e+05   -1.38182e+06   -1.15750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11075e+02   -1.75682e+01    3.32809e-06

           Step           Time
       34525000    69050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67708e+03    1.83002e+04    1.27595e+04    1.13704e+03   -2.90239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44938e+03    1.03362e+05    2.78330e+05   -1.71364e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22315e+04   -1.72904e+06    3.51109e+05   -1.37793e+06   -1.15749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15107e+02   -2.10691e+02   -2.03190e+01    3.52572e-06

           Step           Time
       34530000    69060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48450e+03    1.85707e+04    1.24291e+04    1.07466e+03   -2.89452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44824e+03    1.04007e+05    2.78468e+05   -1.71529e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20156e+04   -1.72887e+06    3.48466e+05   -1.38041e+06   -1.15743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11095e+02    9.57405e+00    3.51745e-06

           Step           Time
       34535000    69070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75221e+03    1.86676e+04    1.24628e+04    1.10075e+03   -2.92260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37652e+03    1.04047e+05    2.78658e+05   -1.71780e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19177e+04   -1.72944e+06    3.50906e+05   -1.37854e+06   -1.15739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14924e+02   -2.11713e+02    4.25709e+00    3.57241e-06

           Step           Time
       34540000    69080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55351e+03    1.84862e+04    1.23567e+04    1.16689e+03   -2.86353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46914e+03    1.04346e+05    2.78695e+05   -1.71643e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22368e+04   -1.73092e+06    3.50028e+05   -1.38089e+06   -1.15738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14136e+02   -2.11375e+02   -2.12077e+01    3.35794e-06

           Step           Time
       34545000    69090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68838e+03    1.81276e+04    1.24794e+04    1.06471e+03   -2.91455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49400e+03    1.04444e+05    2.80422e+05   -1.71659e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20736e+04   -1.72991e+06    3.46925e+05   -1.38298e+06   -1.15735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.11416e+02    3.11909e+01    3.46339e-06

           Step           Time
       34550000    69100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44141e+03    1.83966e+04    1.24650e+04    9.98766e+02   -2.87518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49599e+03    1.03910e+05    2.77769e+05   -1.71378e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20390e+04   -1.73077e+06    3.48492e+05   -1.38228e+06   -1.15733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10724e+02   -9.22561e+01    3.54062e-06

           Step           Time
       34555000    69110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52930e+03    1.84335e+04    1.25235e+04    1.03210e+03   -2.87217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60961e+03    1.04131e+05    2.77858e+05   -1.71942e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20066e+04   -1.73050e+06    3.49680e+05   -1.38082e+06   -1.15728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.12112e+02    3.17709e+01    3.51772e-06

           Step           Time
       34560000    69120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39660e+03    1.81288e+04    1.23138e+04    1.07428e+03   -2.85494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59184e+03    1.04256e+05    2.79952e+05   -1.72063e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20527e+04   -1.73118e+06    3.49748e+05   -1.38143e+06   -1.15731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.12411e+02    5.14086e+01    3.50117e-06

           Step           Time
       34565000    69130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62614e+03    1.80980e+04    1.23286e+04    9.76635e+02   -2.87708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59823e+03    1.04144e+05    2.80283e+05   -1.70950e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20496e+04   -1.73032e+06    3.48149e+05   -1.38217e+06   -1.15726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.09675e+02    3.86904e-01    3.66834e-06

           Step           Time
       34570000    69140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38071e+03    1.82483e+04    1.24110e+04    1.18039e+03   -2.78475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51414e+03    1.04068e+05    2.77598e+05   -1.71692e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21498e+04   -1.72899e+06    3.50655e+05   -1.37833e+06   -1.15726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14700e+02   -2.11498e+02   -2.31327e+01    3.75374e-06

           Step           Time
       34575000    69150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62598e+03    1.82420e+04    1.24703e+04    1.12499e+03   -2.81103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52600e+03    1.04349e+05    2.79595e+05   -1.71181e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24124e+04   -1.72866e+06    3.48453e+05   -1.38020e+06   -1.15718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.10242e+02   -4.39993e+01    3.50388e-06

           Step           Time
       34580000    69160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42155e+03    1.80573e+04    1.25442e+04    1.09255e+03   -2.76628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56749e+03    1.04100e+05    2.79182e+05   -1.71337e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19710e+04   -1.73095e+06    3.49017e+05   -1.38193e+06   -1.15719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10625e+02   -2.58097e+01    3.47754e-06

           Step           Time
       34585000    69170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57727e+03    1.82944e+04    1.25059e+04    1.05848e+03   -2.90030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48402e+03    1.03570e+05    2.78796e+05   -1.71382e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21154e+04   -1.72911e+06    3.47538e+05   -1.38157e+06   -1.15716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11902e+02   -2.10735e+02   -1.20491e+01    3.50935e-06

           Step           Time
       34590000    69180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58753e+03    1.78329e+04    1.24207e+04    1.15820e+03   -2.89306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52971e+03    1.04122e+05    2.82360e+05   -1.71822e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20701e+04   -1.73003e+06    3.49705e+05   -1.38032e+06   -1.15713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11817e+02    1.33301e+02    3.53280e-06

           Step           Time
       34595000    69190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25666e+03    1.81207e+04    1.23257e+04    1.10898e+03   -2.88489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58175e+03    1.04189e+05    2.79994e+05   -1.71392e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20577e+04   -1.72954e+06    3.46341e+05   -1.38320e+06   -1.15709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10828e+02   -2.10760e+02    8.34204e+01    3.52629e-06

           Step           Time
       34600000    69200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66760e+03    1.84489e+04    1.24152e+04    1.09442e+03   -2.85898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36008e+03    1.04274e+05    2.76665e+05   -1.71403e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21610e+04   -1.72955e+06    3.49244e+05   -1.38030e+06   -1.15704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.10785e+02   -1.95145e+02    3.41797e-06

           Step           Time
       34605000    69210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51787e+03    1.84975e+04    1.24171e+04    1.05419e+03   -2.94050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51184e+03    1.03824e+05    2.79162e+05   -1.71807e+04   -2.15107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20006e+04   -1.73220e+06    3.48106e+05   -1.38410e+06   -1.15700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.11779e+02   -4.24591e+01    3.50793e-06

           Step           Time
       34610000    69220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53646e+03    1.84030e+04    1.22821e+04    1.02933e+03   -2.90523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54126e+03    1.04270e+05    2.79893e+05   -1.71165e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21683e+04   -1.72780e+06    3.49740e+05   -1.37806e+06   -1.15700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13878e+02   -2.10203e+02    1.99493e+01    3.60750e-06

           Step           Time
       34615000    69230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46475e+03    1.81598e+04    1.25132e+04    1.12189e+03   -2.79389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48294e+03    1.04108e+05    2.79303e+05   -1.71651e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22028e+04   -1.73018e+06    3.46657e+05   -1.38352e+06   -1.15693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11111e+02   -2.11396e+02   -5.16064e+01    3.62891e-06

           Step           Time
       34620000    69240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61131e+03    1.85451e+04    1.23977e+04    1.09826e+03   -2.86591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48975e+03    1.04063e+05    2.78326e+05   -1.71491e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19833e+04   -1.72827e+06    3.49072e+05   -1.37920e+06   -1.15693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11003e+02    7.67876e+00    3.65253e-06

           Step           Time
       34625000    69250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27969e+03    1.83098e+04    1.25919e+04    1.11877e+03   -2.85239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45258e+03    1.04065e+05    2.77714e+05   -1.71540e+04   -2.14678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.72912e+06    3.49113e+05   -1.38001e+06   -1.15690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11124e+02   -4.27717e+01    3.38944e-06

           Step           Time
       34630000    69260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57355e+03    1.81093e+04    1.24103e+04    1.08756e+03   -2.87502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47238e+03    1.03991e+05    2.82848e+05   -1.71733e+04   -2.15283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23374e+04   -1.73005e+06    3.49170e+05   -1.38088e+06   -1.15684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11597e+02    1.45365e+02    3.54817e-06

           Step           Time
       34635000    69270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75380e+03    1.83924e+04    1.23382e+04    1.12252e+03   -2.80682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40400e+03    1.03848e+05    2.80333e+05   -1.71896e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20234e+04   -1.72945e+06    3.48784e+05   -1.38067e+06   -1.15681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11999e+02    3.78036e+01    3.56817e-06

           Step           Time
       34640000    69280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33931e+03    1.81942e+04    1.25035e+04    1.08590e+03   -2.84379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50694e+03    1.04125e+05    2.76982e+05   -1.71653e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21642e+04   -1.72935e+06    3.46418e+05   -1.38293e+06   -1.15677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.11402e+02   -4.16819e+01    3.51697e-06

           Step           Time
       34645000    69290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56576e+03    1.80388e+04    1.22042e+04    1.14261e+03   -2.76357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31769e+03    1.04009e+05    2.78611e+05   -1.71327e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19089e+04   -1.73151e+06    3.47289e+05   -1.38422e+06   -1.15678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11678e+02   -2.10600e+02   -8.09965e+01    3.54518e-06

           Step           Time
       34650000    69300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75135e+03    1.82544e+04    1.22290e+04    1.05924e+03   -2.74311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52239e+03    1.03277e+05    2.78245e+05   -1.71714e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22279e+04   -1.73073e+06    3.49601e+05   -1.38113e+06   -1.15673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.11551e+02   -3.98429e+01    3.53243e-06

           Step           Time
       34655000    69310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61811e+03    1.80433e+04    1.22760e+04    1.05472e+03   -2.77561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38453e+03    1.04036e+05    2.77226e+05   -1.71627e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21827e+04   -1.73060e+06    3.48946e+05   -1.38165e+06   -1.15671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11336e+02   -1.34224e+02    3.68192e-06

           Step           Time
       34660000    69320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77523e+03    1.83629e+04    1.23125e+04    1.04023e+03   -2.74876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51517e+03    1.04191e+05    2.78655e+05   -1.71707e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.72848e+06    3.48909e+05   -1.37957e+06   -1.15665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.11534e+02   -3.88301e+00    3.47147e-06

           Step           Time
       34665000    69330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69238e+03    1.83802e+04    1.24943e+04    1.21817e+03   -2.84774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49660e+03    1.03622e+05    2.76656e+05   -1.71459e+04   -2.14323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21836e+04   -1.72648e+06    3.49801e+05   -1.37668e+06   -1.15661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.10923e+02   -7.58001e+01    3.51403e-06

           Step           Time
       34670000    69340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46797e+03    1.83702e+04    1.25230e+04    1.17113e+03   -2.78570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65735e+03    1.04229e+05    2.76929e+05   -1.71648e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19649e+04   -1.73016e+06    3.48338e+05   -1.38182e+06   -1.15657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11390e+02   -7.25662e+00    3.67849e-06

           Step           Time
       34675000    69350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63441e+03    1.87110e+04    1.23572e+04    1.12798e+03   -2.84409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52526e+03    1.03524e+05    2.79479e+05   -1.71640e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21196e+04   -1.72994e+06    3.49613e+05   -1.38032e+06   -1.15651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.11370e+02    5.35388e+01    3.56515e-06

           Step           Time
       34680000    69360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30504e+03    1.84231e+04    1.23687e+04    1.08396e+03   -2.83731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64647e+03    1.03557e+05    2.76595e+05   -1.71511e+04   -2.14483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22262e+04   -1.72861e+06    3.47840e+05   -1.38077e+06   -1.15652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.11053e+02   -5.59274e+01    3.34207e-06

           Step           Time
       34685000    69370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71951e+03    1.81569e+04    1.23647e+04    1.04041e+03   -2.76741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40218e+03    1.03779e+05    2.78530e+05   -1.71796e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20293e+04   -1.73034e+06    3.48518e+05   -1.38182e+06   -1.15651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11754e+02   -1.13370e+02    3.65320e-06

           Step           Time
       34690000    69380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67430e+03    1.82555e+04    1.24672e+04    1.02641e+03   -2.76065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53702e+03    1.03682e+05    2.79113e+05   -1.71446e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18434e+04   -1.73046e+06    3.49267e+05   -1.38119e+06   -1.15647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.10893e+02    4.02199e+00    3.46518e-06

           Step           Time
       34695000    69390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66933e+03    1.83190e+04    1.25045e+04    1.10799e+03   -2.83765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62462e+03    1.03734e+05    2.81480e+05   -1.71853e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20362e+04   -1.73059e+06    3.49358e+05   -1.38123e+06   -1.15643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11894e+02    1.21297e+02    3.60989e-06

           Step           Time
       34700000    69400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49563e+03    1.80234e+04    1.24787e+04    1.08977e+03   -2.89033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46418e+03    1.03873e+05    2.79120e+05   -1.71543e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20083e+04   -1.73088e+06    3.48364e+05   -1.38252e+06   -1.15642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.11131e+02   -2.08176e+01    3.30474e-06

           Step           Time
       34705000    69410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48855e+03    1.88144e+04    1.24645e+04    1.06851e+03   -2.85496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52806e+03    1.03320e+05    2.81013e+05   -1.71744e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23136e+04   -1.72882e+06    3.49902e+05   -1.37892e+06   -1.15639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14023e+02   -2.11625e+02    8.15291e+01    3.63334e-06

           Step           Time
       34710000    69420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69855e+03    1.80624e+04    1.24979e+04    1.14253e+03   -2.91185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48307e+03    1.04073e+05    2.78697e+05   -1.71562e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21709e+04   -1.73000e+06    3.47875e+05   -1.38212e+06   -1.15634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.11177e+02   -8.04334e+01    3.53454e-06

           Step           Time
       34715000    69430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54431e+03    1.82301e+04    1.22672e+04    1.10536e+03   -2.79032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44073e+03    1.04016e+05    2.77077e+05   -1.71200e+04   -2.14408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21700e+04   -1.72714e+06    3.48907e+05   -1.37823e+06   -1.15634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10288e+02   -5.88905e+01    3.61796e-06

           Step           Time
       34720000    69440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57193e+03    1.84040e+04    1.22104e+04    1.11473e+03   -2.89759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53923e+03    1.03804e+05    2.77435e+05   -1.71567e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19611e+04   -1.73167e+06    3.49435e+05   -1.38223e+06   -1.15628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.11189e+02   -1.46785e+02    3.48627e-06

           Step           Time
       34725000    69450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52837e+03    1.85020e+04    1.21685e+04    1.05385e+03   -2.79596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46966e+03    1.04103e+05    2.78301e+05   -1.71912e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19934e+04   -1.73200e+06    3.48588e+05   -1.38341e+06   -1.15621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.12039e+02   -9.24889e+00    3.59045e-06

           Step           Time
       34730000    69460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74965e+03    1.81262e+04    1.23534e+04    1.09141e+03   -2.79530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43550e+03    1.04320e+05    2.79454e+05   -1.71787e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20759e+04   -1.73160e+06    3.47586e+05   -1.38402e+06   -1.15619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11945e+02   -2.11730e+02   -5.93593e+01    3.49365e-06

           Step           Time
       34735000    69470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34855e+03    1.83021e+04    1.24269e+04    1.09459e+03   -2.86339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46819e+03    1.03836e+05    2.78431e+05   -1.71439e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22635e+04   -1.73022e+06    3.48836e+05   -1.38139e+06   -1.15619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.10875e+02   -3.00243e+01    3.64517e-06

           Step           Time
       34740000    69480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68302e+03    1.82206e+04    1.24467e+04    1.09462e+03   -2.93161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48490e+03    1.03589e+05    2.78875e+05   -1.71502e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20368e+04   -1.73236e+06    3.47275e+05   -1.38508e+06   -1.15614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.11031e+02   -9.53236e+01    3.52478e-06

           Step           Time
       34745000    69490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76867e+03    1.79687e+04    1.24159e+04    1.02573e+03   -2.78851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48751e+03    1.03977e+05    2.80229e+05   -1.72110e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20254e+04   -1.73007e+06    3.48498e+05   -1.38158e+06   -1.15610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.12528e+02    8.53218e+01    3.52445e-06

           Step           Time
       34750000    69500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59523e+03    1.81665e+04    1.25134e+04    1.14486e+03   -2.80342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43328e+03    1.03991e+05    2.78854e+05   -1.71615e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19460e+04   -1.72994e+06    3.47420e+05   -1.38252e+06   -1.15608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.11306e+02   -4.95929e+01    3.65877e-06

           Step           Time
       34755000    69510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68314e+03    1.85181e+04    1.21807e+04    1.11634e+03   -2.81253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57647e+03    1.03738e+05    2.79292e+05   -1.71749e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18398e+04   -1.73067e+06    3.48903e+05   -1.38177e+06   -1.15605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11638e+02   -2.21225e+01    3.74207e-06

           Step           Time
       34760000    69520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59424e+03    1.84453e+04    1.23450e+04    1.10371e+03   -2.85336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55499e+03    1.03601e+05    2.78783e+05   -1.71410e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20694e+04   -1.72849e+06    3.49386e+05   -1.37910e+06   -1.15603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.10804e+02   -1.09922e+01    3.54025e-06

           Step           Time
       34765000    69530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64862e+03    1.86484e+04    1.25198e+04    1.15232e+03   -2.81821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51806e+03    1.04102e+05    2.79370e+05   -1.71945e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21011e+04   -1.72979e+06    3.49715e+05   -1.38008e+06   -1.15602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.12120e+02    4.52489e+01    3.64370e-06

           Step           Time
       34770000    69540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49619e+03    1.80599e+04    1.24862e+04    1.14955e+03   -2.80415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61126e+03    1.04492e+05    2.79485e+05   -1.71829e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21457e+04   -1.73116e+06    3.49394e+05   -1.38177e+06   -1.15600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.11835e+02    8.01293e+01    3.54430e-06

           Step           Time
       34775000    69550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45344e+03    1.79836e+04    1.24639e+04    1.10846e+03   -2.84307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41375e+03    1.04342e+05    2.79394e+05   -1.71768e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20508e+04   -1.73151e+06    3.48746e+05   -1.38276e+06   -1.15599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11683e+02   -3.15127e+01    3.61088e-06

           Step           Time
       34780000    69560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53584e+03    1.81640e+04    1.23671e+04    1.07643e+03   -2.89866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57510e+03    1.03802e+05    2.79915e+05   -1.71297e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22013e+04   -1.72883e+06    3.48420e+05   -1.38041e+06   -1.15595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.10527e+02   -2.91777e+00    3.52388e-06

           Step           Time
       34785000    69570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62109e+03    1.83761e+04    1.24011e+04    1.11572e+03   -2.94104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50601e+03    1.04003e+05    2.78327e+05   -1.71254e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19721e+04   -1.73021e+06    3.49545e+05   -1.38066e+06   -1.15594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.10420e+02   -3.26048e+01    3.56190e-06

           Step           Time
       34790000    69580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51753e+03    1.79410e+04    1.25168e+04    1.10172e+03   -2.84012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52698e+03    1.04094e+05    2.80363e+05   -1.71891e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18965e+04   -1.73158e+06    3.47192e+05   -1.38439e+06   -1.15593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11591e+02   -2.11986e+02    3.03337e+01    3.61122e-06

           Step           Time
       34795000    69590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66633e+03    1.81086e+04    1.23877e+04    1.06790e+03   -2.99502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53399e+03    1.04587e+05    2.78870e+05   -1.71502e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20610e+04   -1.72917e+06    3.46969e+05   -1.38220e+06   -1.15585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.11030e+02   -3.10219e+01    3.52698e-06

           Step           Time
       34800000    69600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56096e+03    1.84084e+04    1.24687e+04    1.10995e+03   -2.93848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63162e+03    1.03570e+05    2.79452e+05   -1.72192e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19670e+04   -1.73161e+06    3.46744e+05   -1.38486e+06   -1.15579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11189e+02   -2.12729e+02    3.32720e+01    3.66414e-06

           Step           Time
       34805000    69610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54143e+03    1.85002e+04    1.22313e+04    1.16349e+03   -2.83098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45068e+03    1.03683e+05    2.76734e+05   -1.71635e+04   -2.14615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22547e+04   -1.72959e+06    3.46152e+05   -1.38344e+06   -1.15575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10658e+02   -2.11358e+02   -1.02010e+02    3.64745e-06

           Step           Time
       34810000    69620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79034e+03    1.78774e+04    1.23594e+04    1.11040e+03   -2.91765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46705e+03    1.04387e+05    2.78749e+05   -1.71566e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22081e+04   -1.72815e+06    3.50685e+05   -1.37746e+06   -1.15576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14727e+02   -2.11188e+02   -2.38790e+01    3.62913e-06

           Step           Time
       34815000    69630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23908e+03    1.84215e+04    1.24734e+04    1.11962e+03   -2.89929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51098e+03    1.04083e+05    2.78868e+05   -1.71286e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20650e+04   -1.72815e+06    3.48651e+05   -1.37950e+06   -1.15572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.10498e+02    4.46022e+01    3.48987e-06

           Step           Time
       34820000    69640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65276e+03    1.78597e+04    1.23412e+04    1.08366e+03   -2.74004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47204e+03    1.03954e+05    2.79941e+05   -1.71583e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21849e+04   -1.72931e+06    3.51286e+05   -1.37803e+06   -1.15574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15266e+02   -2.11229e+02    4.53777e+01    3.85083e-06

           Step           Time
       34825000    69650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34561e+03    1.83730e+04    1.24775e+04    1.12426e+03   -2.75106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57114e+03    1.04049e+05    2.79165e+05   -1.71801e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21850e+04   -1.72903e+06    3.48204e+05   -1.38083e+06   -1.15563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11765e+02    8.61881e+01    3.58501e-06

           Step           Time
       34830000    69660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52019e+03    1.85741e+04    1.22453e+04    1.10395e+03   -2.90931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45717e+03    1.04255e+05    2.76561e+05   -1.71257e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20696e+04   -1.72938e+06    3.48576e+05   -1.38080e+06   -1.15563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10429e+02   -8.33591e+01    3.56405e-06

           Step           Time
       34835000    69670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55810e+03    1.84427e+04    1.23146e+04    1.13772e+03   -2.81183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47771e+03    1.03622e+05    2.79577e+05   -1.71651e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.73322e+06    3.49604e+05   -1.38362e+06   -1.15559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.11396e+02   -1.30640e+01    3.59956e-06

           Step           Time
       34840000    69680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81262e+03    1.84164e+04    1.22380e+04    1.02821e+03   -2.76199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32972e+03    1.03472e+05    2.79003e+05   -1.71482e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20719e+04   -1.72883e+06    3.47118e+05   -1.38172e+06   -1.15551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11524e+02   -2.10981e+02   -7.30729e+01    3.51107e-06

           Step           Time
       34845000    69690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44706e+03    1.80901e+04    1.25600e+04    1.11208e+03   -2.84114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46132e+03    1.03969e+05    2.77060e+05   -1.71798e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19600e+04   -1.73099e+06    3.47358e+05   -1.38364e+06   -1.15553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.11757e+02   -3.82008e+01    3.60501e-06

           Step           Time
       34850000    69700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44379e+03    1.85627e+04    1.23057e+04    1.03717e+03   -2.74038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48216e+03    1.03669e+05    2.79454e+05   -1.71320e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19976e+04   -1.72986e+06    3.48668e+05   -1.38119e+06   -1.15549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.10583e+02    1.44316e+01    3.56891e-06

           Step           Time
       34855000    69710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47286e+03    1.78512e+04    1.23898e+04    1.07709e+03   -2.85652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49387e+03    1.04257e+05    2.81173e+05   -1.71603e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21854e+04   -1.72988e+06    3.47408e+05   -1.38247e+06   -1.15546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11785e+02   -2.11277e+02    3.84804e+01    3.62263e-06

           Step           Time
       34860000    69720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60521e+03    1.83021e+04    1.22752e+04    1.04420e+03   -2.85199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50263e+03    1.04183e+05    2.79062e+05   -1.71765e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19284e+04   -1.73141e+06    3.48402e+05   -1.38300e+06   -1.15543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11676e+02   -2.40665e+01    3.65110e-06

           Step           Time
       34865000    69730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78309e+03    1.80209e+04    1.22724e+04    1.08729e+03   -2.91505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50217e+03    1.03898e+05    2.78721e+05   -1.71827e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22750e+04   -1.72987e+06    3.49049e+05   -1.38082e+06   -1.15541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11830e+02   -9.63079e+00    3.59648e-06

           Step           Time
       34870000    69740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71131e+03    1.86048e+04    1.23621e+04    1.10976e+03   -2.89399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54675e+03    1.04139e+05    2.77649e+05   -1.71708e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20662e+04   -1.72887e+06    3.49951e+05   -1.37892e+06   -1.15538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14067e+02   -2.11537e+02   -6.54881e+01    3.62921e-06

           Step           Time
       34875000    69750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60228e+03    1.81386e+04    1.23211e+04    1.09858e+03   -2.86732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51224e+03    1.03992e+05    2.81383e+05   -1.71548e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20674e+04   -1.72859e+06    3.49486e+05   -1.37910e+06   -1.15533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.11142e+02    8.72006e+01    3.55533e-06

           Step           Time
       34880000    69760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54769e+03    1.78354e+04    1.24131e+04    1.12588e+03   -2.76738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58850e+03    1.03732e+05    2.79190e+05   -1.72040e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19935e+04   -1.73201e+06    3.48370e+05   -1.38364e+06   -1.15528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.12353e+02    1.28228e+01    3.75291e-06

           Step           Time
       34885000    69770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49839e+03    1.81699e+04    1.23918e+04    1.18715e+03   -2.94759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64761e+03    1.03589e+05    2.79759e+05   -1.72048e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20128e+04   -1.72821e+06    3.49858e+05   -1.37836e+06   -1.15528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13984e+02   -2.12374e+02    1.21419e+02    3.60233e-06

           Step           Time
       34890000    69780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40333e+03    1.80641e+04    1.23528e+04    1.09372e+03   -2.97136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58729e+03    1.03797e+05    2.80625e+05   -1.71788e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21775e+04   -1.73029e+06    3.49624e+05   -1.38067e+06   -1.15523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.11733e+02    1.27126e+02    3.82756e-06

           Step           Time
       34895000    69790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37575e+03    1.83824e+04    1.24236e+04    1.10578e+03   -2.86667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57094e+03    1.03701e+05    2.79580e+05   -1.71617e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.73001e+06    3.47803e+05   -1.38221e+06   -1.15515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.11311e+02    5.38726e+01    3.60122e-06

           Step           Time
       34900000    69800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62606e+03    1.82171e+04    1.23734e+04    1.00349e+03   -2.73617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56042e+03    1.03955e+05    2.75530e+05   -1.71832e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.73067e+06    3.46510e+05   -1.38416e+06   -1.15513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10979e+02   -2.11841e+02   -1.58556e+02    3.64469e-06

           Step           Time
       34905000    69810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62956e+03    1.83984e+04    1.24686e+04    1.10998e+03   -2.90444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57923e+03    1.03482e+05    2.77011e+05   -1.71837e+04   -2.14458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19586e+04   -1.72802e+06    3.47796e+05   -1.38023e+06   -1.15507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.11853e+02   -2.80899e+01    3.53035e-06

           Step           Time
       34910000    69820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56012e+03    1.80371e+04    1.23717e+04    1.12224e+03   -2.94667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49646e+03    1.04202e+05    2.79101e+05   -1.71504e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21512e+04   -1.73034e+06    3.47433e+05   -1.38291e+06   -1.15504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11808e+02   -2.11036e+02   -3.85849e+01    3.60699e-06

           Step           Time
       34915000    69830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62498e+03    1.86689e+04    1.23326e+04    1.02738e+03   -2.84668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42449e+03    1.03724e+05    2.80250e+05   -1.71470e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21206e+04   -1.73131e+06    3.48914e+05   -1.38240e+06   -1.15498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10952e+02    1.81867e+00    3.63165e-06

           Step           Time
       34920000    69840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37651e+03    1.87969e+04    1.23716e+04    1.04672e+03   -2.93291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52554e+03    1.03426e+05    2.79723e+05   -1.71679e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72981e+06    3.47691e+05   -1.38212e+06   -1.15491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.11465e+02    7.07907e+01    3.55721e-06

           Step           Time
       34925000    69850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75689e+03    1.81768e+04    1.25521e+04    1.10630e+03   -2.84316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46820e+03    1.03947e+05    2.78634e+05   -1.71613e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22534e+04   -1.73024e+06    3.47925e+05   -1.38231e+06   -1.15491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.11303e+02   -2.28707e+01    3.58582e-06

           Step           Time
       34930000    69860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56700e+03    1.79127e+04    1.24530e+04    1.05172e+03   -2.79421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51972e+03    1.03763e+05    2.78327e+05   -1.71510e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.73114e+06    3.49120e+05   -1.38202e+06   -1.15493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11048e+02   -7.89171e+01    3.75615e-06

           Step           Time
       34935000    69870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42505e+03    1.82904e+04    1.21933e+04    1.06270e+03   -2.81629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39284e+03    1.04284e+05    2.79790e+05   -1.71934e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.73144e+06    3.48178e+05   -1.38326e+06   -1.15489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.12093e+02    4.15106e+01    3.66867e-06

           Step           Time
       34940000    69880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31142e+03    1.84364e+04    1.22355e+04    1.06066e+03   -2.86247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51264e+03    1.03850e+05    2.79332e+05   -1.71515e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19777e+04   -1.72977e+06    3.48615e+05   -1.38115e+06   -1.15486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11061e+02    8.17332e+01    3.70971e-06

           Step           Time
       34945000    69890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58658e+03    1.83620e+04    1.24288e+04    1.09792e+03   -2.99441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55475e+03    1.04344e+05    2.78105e+05   -1.71324e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21871e+04   -1.72826e+06    3.49240e+05   -1.37902e+06   -1.15481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10591e+02   -1.47794e+01    3.66262e-06

           Step           Time
       34950000    69900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59523e+03    1.82862e+04    1.22396e+04    1.15679e+03   -2.86004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50624e+03    1.03201e+05    2.79160e+05   -1.71640e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22241e+04   -1.73130e+06    3.48475e+05   -1.38283e+06   -1.15482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.11368e+02    7.72140e+00    3.82420e-06

           Step           Time
       34955000    69910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62518e+03    1.82357e+04    1.23851e+04    1.14705e+03   -2.88065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51765e+03    1.03972e+05    2.78633e+05   -1.71787e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20186e+04   -1.72909e+06    3.47842e+05   -1.38125e+06   -1.15478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.11732e+02   -1.91355e+01    3.61170e-06

           Step           Time
       34960000    69920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44985e+03    1.80389e+04    1.24670e+04    1.14240e+03   -2.85303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65379e+03    1.04109e+05    2.78656e+05   -1.71869e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21756e+04   -1.73216e+06    3.47372e+05   -1.38478e+06   -1.15473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11753e+02   -2.11933e+02    2.13025e+01    3.60231e-06

           Step           Time
       34965000    69930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47234e+03    1.81206e+04    1.24376e+04    1.10123e+03   -2.80348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55972e+03    1.03613e+05    2.79524e+05   -1.71668e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19985e+04   -1.72969e+06    3.49397e+05   -1.38029e+06   -1.15473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11439e+02    9.11925e-01    3.59574e-06

           Step           Time
       34970000    69940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62157e+03    1.85107e+04    1.23861e+04    1.08513e+03   -2.84036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35177e+03    1.03524e+05    2.81175e+05   -1.71468e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19151e+04   -1.73061e+06    3.49162e+05   -1.38144e+06   -1.15464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10947e+02    2.70535e+01    3.59220e-06

           Step           Time
       34975000    69950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43579e+03    1.83166e+04    1.26380e+04    1.16884e+03   -2.84486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56897e+03    1.03622e+05    2.80691e+05   -1.71401e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20579e+04   -1.72828e+06    3.47197e+05   -1.38108e+06   -1.15459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11596e+02   -2.10783e+02    7.76538e+01    3.71116e-06

           Step           Time
       34980000    69960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63802e+03    1.80869e+04    1.24996e+04    1.14925e+03   -2.85940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48755e+03    1.04274e+05    2.78916e+05   -1.71540e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21313e+04   -1.72877e+06    3.48558e+05   -1.38021e+06   -1.15458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11123e+02   -5.07434e+01    3.89077e-06

           Step           Time
       34985000    69970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41139e+03    1.81582e+04    1.23637e+04    1.04506e+03   -2.86097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54690e+03    1.03651e+05    2.78517e+05   -1.71239e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21999e+04   -1.72910e+06    3.47358e+05   -1.38174e+06   -1.15455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.10383e+02   -9.19017e+01    3.51748e-06

           Step           Time
       34990000    69980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61881e+03    1.80399e+04    1.22415e+04    1.11553e+03   -2.89724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60082e+03    1.03864e+05    2.80836e+05   -1.71702e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19757e+04   -1.72986e+06    3.48025e+05   -1.38183e+06   -1.15451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.11522e+02    1.34272e+02    3.63617e-06

           Step           Time
       34995000    69990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53258e+03    1.82244e+04    1.24045e+04    1.00464e+03   -2.89088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55945e+03    1.03734e+05    2.80723e+05   -1.71606e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21188e+04   -1.73170e+06    3.48772e+05   -1.38292e+06   -1.15447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11284e+02    1.50503e-02    3.70492e-06

           Step           Time
       35000000    70000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77755e+03    1.85352e+04    1.23674e+04    1.05773e+03   -2.81422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54511e+03    1.03650e+05    2.79993e+05   -1.71779e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20584e+04   -1.73025e+06    3.51334e+05   -1.37891e+06   -1.15446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15309e+02   -2.11711e+02    4.74417e+01    3.48634e-06

           Step           Time
       35005000    70010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58676e+03    1.82290e+04    1.23526e+04    1.07148e+03   -2.88665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58403e+03    1.03633e+05    2.79416e+05   -1.71935e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20201e+04   -1.73157e+06    3.49280e+05   -1.38229e+06   -1.15440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.12096e+02    4.36411e+01    3.50886e-06

           Step           Time
       35010000    70020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67460e+03    1.85276e+04    1.24344e+04    1.18101e+03   -2.92383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47704e+03    1.04035e+05    2.78091e+05   -1.71440e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20453e+04   -1.72739e+06    3.50556e+05   -1.37683e+06   -1.15438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14610e+02   -2.10877e+02   -1.36758e+01    3.79801e-06

           Step           Time
       35015000    70030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59909e+03    1.79402e+04    1.24815e+04    1.11878e+03   -2.91083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49958e+03    1.04385e+05    2.80056e+05   -1.71959e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21038e+04   -1.72947e+06    3.50938e+05   -1.37853e+06   -1.15437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14953e+02   -2.12153e+02    6.60645e+01    3.70598e-06

           Step           Time
       35020000    70040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64858e+03    1.86833e+04    1.23023e+04    1.16522e+03   -2.88101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43214e+03    1.04072e+05    2.79668e+05   -1.71930e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.73266e+06    3.50912e+05   -1.38175e+06   -1.15429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14930e+02   -2.12082e+02    8.48943e+00    3.66720e-06

           Step           Time
       35025000    70050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40673e+03    1.84125e+04    1.22656e+04    1.08995e+03   -2.93959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50255e+03    1.03932e+05    2.79258e+05   -1.71292e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18972e+04   -1.73114e+06    3.48569e+05   -1.38257e+06   -1.15424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.10515e+02   -5.47070e+00    3.62873e-06

           Step           Time
       35030000    70060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36914e+03    1.82848e+04    1.24705e+04    1.12818e+03   -3.01389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70056e+03    1.04299e+05    2.79509e+05   -1.71586e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.73062e+06    3.47156e+05   -1.38346e+06   -1.15422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11559e+02   -2.11236e+02   -1.62028e+01    3.67876e-06

           Step           Time
       35035000    70070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53021e+03    1.83313e+04    1.25185e+04    1.08705e+03   -2.94420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58083e+03    1.04402e+05    2.77860e+05   -1.71925e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21160e+04   -1.73047e+06    3.47591e+05   -1.38288e+06   -1.15414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11950e+02   -2.12071e+02   -8.80499e+00    3.55909e-06

           Step           Time
       35040000    70080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62904e+03    1.84454e+04    1.24306e+04    1.13624e+03   -2.97997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33924e+03    1.04029e+05    2.77145e+05   -1.71821e+04   -2.14603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20818e+04   -1.72896e+06    3.49956e+05   -1.37900e+06   -1.15422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.11815e+02   -6.71020e+01    3.72871e-06

           Step           Time
       35045000    70090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54524e+03    1.83320e+04    1.24744e+04    1.05869e+03   -2.91302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57505e+03    1.03880e+05    2.78521e+05   -1.71656e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.72817e+06    3.50374e+05   -1.37780e+06   -1.15416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14447e+02   -2.11409e+02   -1.00044e+01    3.63870e-06

           Step           Time
       35050000    70100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47623e+03    1.85990e+04    1.25487e+04    1.26610e+03   -2.89413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57542e+03    1.03920e+05    2.79237e+05   -1.71947e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20542e+04   -1.73099e+06    3.49681e+05   -1.38131e+06   -1.15411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.12124e+02    2.57744e+01    3.45375e-06

           Step           Time
       35055000    70110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79533e+03    1.84988e+04    1.23635e+04    1.00108e+03   -2.90191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39592e+03    1.04216e+05    2.78728e+05   -1.71953e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20736e+04   -1.72727e+06    3.48103e+05   -1.37917e+06   -1.15407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.12140e+02    2.59782e+01    3.63141e-06

           Step           Time
       35060000    70120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44047e+03    1.81125e+04    1.23152e+04    1.07207e+03   -2.92910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55983e+03    1.04161e+05    2.79437e+05   -1.71482e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20210e+04   -1.73036e+06    3.48190e+05   -1.38217e+06   -1.15408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.10980e+02    2.98862e+00    3.53319e-06

           Step           Time
       35065000    70130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43235e+03    1.82805e+04    1.23396e+04    1.10820e+03   -2.79364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51903e+03    1.04161e+05    2.80078e+05   -1.71690e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19104e+04   -1.73021e+06    3.49412e+05   -1.38080e+06   -1.15405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.11493e+02    4.71289e+01    3.73626e-06

           Step           Time
       35070000    70140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56505e+03    1.82255e+04    1.23904e+04    1.11008e+03   -2.72109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49823e+03    1.04104e+05    2.80173e+05   -1.71947e+04   -2.15246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19660e+04   -1.73235e+06    3.48493e+05   -1.38385e+06   -1.15399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.12125e+02   -2.49737e+01    3.61298e-06

           Step           Time
       35075000    70150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38072e+03    1.83451e+04    1.22917e+04    1.01959e+03   -2.72565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48415e+03    1.04201e+05    2.80450e+05   -1.71581e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19769e+04   -1.73005e+06    3.47781e+05   -1.38227e+06   -1.15398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.11224e+02    3.71649e+01    3.38777e-06

           Step           Time
       35080000    70160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55455e+03    1.81907e+04    1.23793e+04    1.11031e+03   -2.93855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39771e+03    1.04151e+05    2.78980e+05   -1.71427e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20941e+04   -1.73081e+06    3.49086e+05   -1.38172e+06   -1.15397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.10846e+02   -1.06838e+02    3.54465e-06

           Step           Time
       35085000    70170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76685e+03    1.83230e+04    1.25820e+04    1.03309e+03   -2.84266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37770e+03    1.03812e+05    2.79021e+05   -1.72069e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.72984e+06    3.48296e+05   -1.38154e+06   -1.15391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12582e+02   -2.12424e+02   -2.00504e+01    3.48058e-06

           Step           Time
       35090000    70180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82619e+03    1.79753e+04    1.23947e+04    1.10737e+03   -2.88426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42979e+03    1.04239e+05    2.76977e+05   -1.71396e+04   -2.14490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18287e+04   -1.72814e+06    3.48741e+05   -1.37940e+06   -1.15388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.10769e+02   -1.30350e+02    3.68703e-06

           Step           Time
       35095000    70190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40511e+03    1.85287e+04    1.25043e+04    1.05542e+03   -2.84160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48281e+03    1.04077e+05    2.78188e+05   -1.71751e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20305e+04   -1.72918e+06    3.49320e+05   -1.37986e+06   -1.15387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11641e+02   -2.95476e+01    3.55937e-06

           Step           Time
       35100000    70200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45868e+03    1.80354e+04    1.23399e+04    9.66233e+02   -2.71359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36320e+03    1.04532e+05    2.80447e+05   -1.71867e+04   -2.15350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20538e+04   -1.73320e+06    3.47302e+05   -1.38590e+06   -1.15380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11690e+02   -2.11926e+02    3.54361e+01    3.60471e-06

Writing checkpoint, step 35100300 at Thu Dec 14 04:29:24 2023


           Step           Time
       35105000    70210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71415e+03    1.82777e+04    1.25110e+04    1.05518e+03   -2.79595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44050e+03    1.03793e+05    2.77564e+05   -1.71375e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21663e+04   -1.72968e+06    3.48002e+05   -1.38168e+06   -1.15378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10716e+02   -1.08404e+02    3.71224e-06

           Step           Time
       35110000    70220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75618e+03    1.82583e+04    1.22582e+04    1.06329e+03   -2.80269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54922e+03    1.03883e+05    2.76634e+05   -1.71763e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20884e+04   -1.72940e+06    3.48795e+05   -1.38061e+06   -1.15379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11672e+02   -1.02584e+02    3.79195e-06

           Step           Time
       35115000    70230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62370e+03    1.83528e+04    1.24484e+04    1.00424e+03   -2.80926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47040e+03    1.03842e+05    2.78479e+05   -1.71495e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19523e+04   -1.72965e+06    3.48040e+05   -1.38161e+06   -1.15374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.11013e+02   -1.45904e+01    3.67625e-06

           Step           Time
       35120000    70240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42640e+03    1.82856e+04    1.25076e+04    1.09133e+03   -2.87802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60343e+03    1.03752e+05    2.76377e+05   -1.71601e+04   -2.14430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20043e+04   -1.72829e+06    3.48507e+05   -1.37978e+06   -1.15373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.11274e+02   -2.53298e+01    3.66196e-06

           Step           Time
       35125000    70250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54223e+03    1.80107e+04    1.25081e+04    1.14658e+03   -2.92628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46406e+03    1.04363e+05    2.78999e+05   -1.71914e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.73032e+06    3.46794e+05   -1.38352e+06   -1.15370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11234e+02   -2.12043e+02   -6.71076e-01    3.62373e-06

           Step           Time
       35130000    70260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45615e+03    1.83478e+04    1.23554e+04    1.09940e+03   -2.80055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54899e+03    1.03866e+05    2.78317e+05   -1.70968e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.72766e+06    3.49077e+05   -1.37858e+06   -1.15371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.09718e+02   -2.56338e+01    3.72657e-06

           Step           Time
       35135000    70270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38821e+03    1.85077e+04    1.23105e+04    1.18223e+03   -2.77402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43818e+03    1.04132e+05    2.79704e+05   -1.71668e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19826e+04   -1.72749e+06    3.49822e+05   -1.37767e+06   -1.15363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.11437e+02    9.04299e+01    3.70098e-06

           Step           Time
       35140000    70280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31308e+03    1.83798e+04    1.23406e+04    1.17503e+03   -2.87867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55278e+03    1.03535e+05    2.80876e+05   -1.71699e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21460e+04   -1.72914e+06    3.47247e+05   -1.38190e+06   -1.15358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11641e+02   -2.11513e+02    1.02070e+02    3.69512e-06

           Step           Time
       35145000    70290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47192e+03    1.87973e+04    1.22331e+04    1.01513e+03   -2.83875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47607e+03    1.03707e+05    2.76861e+05   -1.71578e+04   -2.14476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20557e+04   -1.72814e+06    3.48316e+05   -1.37982e+06   -1.15356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11216e+02   -8.31415e+01    3.61974e-06

           Step           Time
       35150000    70300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48894e+03    1.82559e+04    1.24277e+04    1.14636e+03   -2.74907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57535e+03    1.03232e+05    2.79596e+05   -1.71284e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23164e+04   -1.73030e+06    3.47393e+05   -1.38290e+06   -1.15353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11772e+02   -2.10493e+02    6.49154e+00    3.78124e-06

           Step           Time
       35155000    70310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35761e+03    1.82653e+04    1.24459e+04    1.16604e+03   -2.91735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55572e+03    1.03525e+05    2.80049e+05   -1.71731e+04   -2.15301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.16586e+04   -1.73408e+06    3.47597e+05   -1.38648e+06   -1.15348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.11593e+02   -2.55973e+01    3.43447e-06

           Step           Time
       35160000    70320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68454e+03    1.84556e+04    1.24542e+04    1.12074e+03   -2.92970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52144e+03    1.03889e+05    2.82332e+05   -1.71794e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20512e+04   -1.72978e+06    3.48267e+05   -1.38152e+06   -1.15345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.11748e+02    1.21947e+02    3.48539e-06

           Step           Time
       35165000    70330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57959e+03    1.82942e+04    1.21907e+04    1.02045e+03   -2.73949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47158e+03    1.03791e+05    2.80224e+05   -1.71587e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19495e+04   -1.72964e+06    3.48302e+05   -1.38134e+06   -1.15344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.11237e+02    5.09505e+01    3.54395e-06

           Step           Time
       35170000    70340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42940e+03    1.84001e+04    1.22826e+04    1.08599e+03   -2.95039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39215e+03    1.03512e+05    2.79954e+05   -1.71773e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18459e+04   -1.73023e+06    3.46935e+05   -1.38329e+06   -1.15341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11361e+02   -2.11697e+02    3.23923e+00    3.51907e-06

           Step           Time
       35175000    70350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42961e+03    1.83535e+04    1.23462e+04    1.10082e+03   -2.96930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44656e+03    1.04098e+05    2.78816e+05   -1.71892e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20400e+04   -1.73054e+06    3.48892e+05   -1.38165e+06   -1.15339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11988e+02   -2.00946e+01    3.58151e-06

           Step           Time
       35180000    70360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64832e+03    1.85823e+04    1.23197e+04    9.73337e+02   -2.96087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47051e+03    1.04163e+05    2.79409e+05   -1.71320e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21641e+04   -1.72641e+06    3.48972e+05   -1.37744e+06   -1.15335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10582e+02    8.25035e-01    3.75001e-06

           Step           Time
       35185000    70370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62135e+03    1.84493e+04    1.23321e+04    1.06218e+03   -2.90343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58377e+03    1.03768e+05    2.78130e+05   -1.71821e+04   -2.14627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19062e+04   -1.72850e+06    3.48868e+05   -1.37963e+06   -1.15333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11814e+02   -1.37535e+01    3.79451e-06

           Step           Time
       35190000    70380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43624e+03    1.83191e+04    1.25337e+04    1.14629e+03   -2.88075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46569e+03    1.03816e+05    2.81307e+05   -1.71779e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19542e+04   -1.72851e+06    3.48962e+05   -1.37954e+06   -1.15330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11711e+02    1.02230e+02    3.48874e-06

           Step           Time
       35195000    70390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58066e+03    1.86424e+04    1.24026e+04    1.10269e+03   -2.87534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47693e+03    1.03581e+05    2.79600e+05   -1.71839e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20960e+04   -1.72899e+06    3.48933e+05   -1.38005e+06   -1.15330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.11859e+02    6.30934e+01    3.70087e-06

           Step           Time
       35200000    70400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48773e+03    1.83165e+04    1.23921e+04    1.09665e+03   -2.90197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48170e+03    1.03887e+05    2.80367e+05   -1.71837e+04   -2.15246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18147e+04   -1.73271e+06    3.48006e+05   -1.38470e+06   -1.15327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.11854e+02    2.62292e+01    3.55871e-06

           Step           Time
       35205000    70410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52001e+03    1.83652e+04    1.22552e+04    1.07216e+03   -2.93456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56850e+03    1.04068e+05    2.78793e+05   -1.71353e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21108e+04   -1.72929e+06    3.51362e+05   -1.37793e+06   -1.15326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15334e+02   -2.10664e+02    2.50945e+01    3.51711e-06

           Step           Time
       35210000    70420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47063e+03    1.79399e+04    1.23276e+04    1.12468e+03   -2.87389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49148e+03    1.04722e+05    2.76642e+05   -1.71715e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20348e+04   -1.73272e+06    3.48619e+05   -1.38410e+06   -1.15324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11554e+02   -1.24763e+02    3.58567e-06

           Step           Time
       35215000    70430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56343e+03    1.84986e+04    1.23678e+04    1.12379e+03   -2.81199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50109e+03    1.04116e+05    2.78881e+05   -1.71558e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22510e+04   -1.72770e+06    3.50152e+05   -1.37754e+06   -1.15321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14248e+02   -2.11168e+02    2.22745e+01    3.61867e-06

           Step           Time
       35220000    70440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40649e+03    1.88129e+04    1.23110e+04    1.09195e+03   -2.87170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46747e+03    1.04482e+05    2.78985e+05   -1.71326e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23838e+04   -1.73013e+06    3.48447e+05   -1.38168e+06   -1.15316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10598e+02   -1.89768e+01    3.73411e-06

           Step           Time
       35225000    70450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55340e+03    1.81574e+04    1.25331e+04    1.08348e+03   -2.94095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40940e+03    1.04280e+05    2.80363e+05   -1.71652e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22268e+04   -1.72936e+06    3.48158e+05   -1.38120e+06   -1.15315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11398e+02    9.13324e+01    3.54706e-06

           Step           Time
       35230000    70460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40593e+03    1.80411e+04    1.25577e+04    1.09478e+03   -2.93855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45985e+03    1.04142e+05    2.80786e+05   -1.71888e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19578e+04   -1.72993e+06    3.48134e+05   -1.38180e+06   -1.15317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11979e+02    1.25496e+02    3.73864e-06

           Step           Time
       35235000    70470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38744e+03    1.84961e+04    1.25112e+04    1.09111e+03   -2.90641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45264e+03    1.03872e+05    2.78240e+05   -1.71545e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19917e+04   -1.73221e+06    3.47922e+05   -1.38429e+06   -1.15309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.11135e+02   -7.08571e+01    3.59583e-06

           Step           Time
       35240000    70480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72508e+03    1.85767e+04    1.24234e+04    1.17257e+03   -2.94639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51879e+03    1.04110e+05    2.78807e+05   -1.71757e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20957e+04   -1.72766e+06    3.49725e+05   -1.37793e+06   -1.15310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13865e+02   -2.11656e+02    6.00050e+01    3.66993e-06

           Step           Time
       35245000    70490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56072e+03    1.80557e+04    1.24351e+04    1.05647e+03   -2.88749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42092e+03    1.04565e+05    2.77836e+05   -1.70942e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20875e+04   -1.73144e+06    3.48176e+05   -1.38327e+06   -1.15306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.09655e+02   -1.27641e+02    3.57100e-06

           Step           Time
       35250000    70500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38447e+03    1.85185e+04    1.23999e+04    1.07251e+03   -2.96007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45210e+03    1.04115e+05    2.80653e+05   -1.71552e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22409e+04   -1.72959e+06    3.47596e+05   -1.38200e+06   -1.15299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11954e+02   -2.11152e+02    7.19418e+01    3.59999e-06

           Step           Time
       35255000    70510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63311e+03    1.81842e+04    1.24047e+04    1.09993e+03   -2.89339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60769e+03    1.04460e+05    2.79284e+05   -1.71349e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21907e+04   -1.72967e+06    3.49386e+05   -1.38028e+06   -1.15298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.10654e+02   -2.05437e+01    3.57528e-06

           Step           Time
       35260000    70520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42163e+03    1.83999e+04    1.24441e+04    1.12825e+03   -2.90658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58329e+03    1.03974e+05    2.79863e+05   -1.71657e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19247e+04   -1.73090e+06    3.47673e+05   -1.38323e+06   -1.15294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.11410e+02    3.29984e+01    3.51420e-06

           Step           Time
       35265000    70530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64750e+03    1.88470e+04    1.23675e+04    1.08552e+03   -2.84580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66370e+03    1.03830e+05    2.79294e+05   -1.71285e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20785e+04   -1.72744e+06    3.50418e+05   -1.37702e+06   -1.15288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14487e+02   -2.10497e+02    3.56442e+01    3.62271e-06

           Step           Time
       35270000    70540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68742e+03    1.80329e+04    1.23176e+04    1.04443e+03   -2.84318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52026e+03    1.04163e+05    2.78860e+05   -1.71375e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20729e+04   -1.73024e+06    3.48283e+05   -1.38195e+06   -1.15289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10718e+02   -4.81219e+01    3.73612e-06

           Step           Time
       35275000    70550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68121e+03    1.85383e+04    1.24472e+04    1.21429e+03   -2.93779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53631e+03    1.03749e+05    2.79780e+05   -1.71984e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21239e+04   -1.72958e+06    3.49352e+05   -1.38023e+06   -1.15285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.12216e+02    6.30274e+01    3.57999e-06

           Step           Time
       35280000    70560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60278e+03    1.85039e+04    1.23230e+04    1.00917e+03   -2.85610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47798e+03    1.04274e+05    2.79741e+05   -1.71278e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20393e+04   -1.72857e+06    3.49430e+05   -1.37914e+06   -1.15285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10479e+02    2.32007e+01    3.63312e-06

           Step           Time
       35285000    70570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52451e+03    1.79531e+04    1.26045e+04    1.15265e+03   -2.99252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48746e+03    1.03859e+05    2.80347e+05   -1.71490e+04   -2.15126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20448e+04   -1.73142e+06    3.48149e+05   -1.38328e+06   -1.15282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.10999e+02    4.91741e+01    3.52661e-06

           Step           Time
       35290000    70580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43012e+03    1.82776e+04    1.24361e+04    1.09824e+03   -2.79828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44704e+03    1.03984e+05    2.81782e+05   -1.71656e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23128e+04   -1.73049e+06    3.48790e+05   -1.38170e+06   -1.15280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11407e+02    1.25912e+02    3.49276e-06

           Step           Time
       35295000    70590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39342e+03    1.80759e+04    1.24135e+04    1.12903e+03   -2.86988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56298e+03    1.04064e+05    2.81138e+05   -1.71868e+04   -2.15345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21642e+04   -1.73256e+06    3.49202e+05   -1.38336e+06   -1.15279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11931e+02    7.15046e+01    3.47828e-06

           Step           Time
       35300000    70600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77455e+03    1.86524e+04    1.25019e+04    1.14074e+03   -2.92539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43593e+03    1.03867e+05    2.80286e+05   -1.71727e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21562e+04   -1.73046e+06    3.49965e+05   -1.38049e+06   -1.15275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14080e+02   -2.11583e+02    3.61662e+01    3.65998e-06

           Step           Time
       35305000    70610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41138e+03    1.84519e+04    1.25150e+04    1.11316e+03   -3.04739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53718e+03    1.03924e+05    2.79738e+05   -1.71656e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21329e+04   -1.72979e+06    3.49367e+05   -1.38042e+06   -1.15270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.11409e+02    6.83158e+01    3.53060e-06

           Step           Time
       35310000    70620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71404e+03    1.82627e+04    1.24856e+04    1.05339e+03   -2.87702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53895e+03    1.03972e+05    2.78478e+05   -1.71365e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21834e+04   -1.72783e+06    3.49341e+05   -1.37848e+06   -1.15270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10694e+02   -5.43769e+01    3.67668e-06

           Step           Time
       35315000    70630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64776e+03    1.85358e+04    1.24548e+04    1.08348e+03   -2.80597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52878e+03    1.03800e+05    2.81554e+05   -1.71850e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19607e+04   -1.73117e+06    3.50425e+05   -1.38074e+06   -1.15265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14493e+02   -2.11885e+02    1.23833e+02    3.56886e-06

           Step           Time
       35320000    70640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59474e+03    1.85429e+04    1.24053e+04    1.08555e+03   -2.97009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57900e+03    1.03981e+05    2.80732e+05   -1.71198e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22278e+04   -1.72717e+06    3.48959e+05   -1.37821e+06   -1.15262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10283e+02    3.77232e+01    3.72372e-06

           Step           Time
       35325000    70650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58524e+03    1.83978e+04    1.25735e+04    1.14188e+03   -2.85968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48099e+03    1.03602e+05    2.79497e+05   -1.71368e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19790e+04   -1.72890e+06    3.49729e+05   -1.37917e+06   -1.15263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.10701e+02   -5.84407e+01    3.58876e-06

           Step           Time
       35330000    70660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62616e+03    1.80199e+04    1.23456e+04    1.11429e+03   -2.88326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37754e+03    1.04001e+05    2.78843e+05   -1.72290e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20837e+04   -1.73153e+06    3.47958e+05   -1.38357e+06   -1.15258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.12970e+02    1.55330e+01    3.56787e-06

           Step           Time
       35335000    70670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55339e+03    1.81451e+04    1.24528e+04    1.10176e+03   -2.84137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43143e+03    1.03793e+05    2.78504e+05   -1.71653e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21325e+04   -1.73062e+06    3.48809e+05   -1.38182e+06   -1.15254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11401e+02   -5.80696e+01    3.64113e-06

           Step           Time
       35340000    70680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31411e+03    1.81863e+04    1.23346e+04    1.10424e+03   -2.90516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51643e+03    1.03762e+05    2.75185e+05   -1.71284e+04   -2.14400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19241e+04   -1.72970e+06    3.47265e+05   -1.38244e+06   -1.15251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11657e+02   -2.10495e+02   -1.74243e+02    3.71222e-06

           Step           Time
       35345000    70690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44959e+03    1.84849e+04    1.24368e+04    1.05683e+03   -2.95417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55653e+03    1.03877e+05    2.80271e+05   -1.71724e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19170e+04   -1.72909e+06    3.47455e+05   -1.38164e+06   -1.15246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11827e+02   -2.11577e+02    1.14633e+02    3.64344e-06

           Step           Time
       35350000    70700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33476e+03    1.83516e+04    1.23396e+04    1.10311e+03   -2.88306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65219e+03    1.04019e+05    2.79068e+05   -1.72071e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21498e+04   -1.73131e+06    3.50689e+05   -1.38062e+06   -1.15246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14730e+02   -2.12430e+02    7.70767e+01    3.64323e-06

           Step           Time
       35355000    70710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35264e+03    1.78258e+04    1.24926e+04    1.12801e+03   -2.76466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58917e+03    1.04265e+05    2.81106e+05   -1.71713e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21099e+04   -1.72995e+06    3.49315e+05   -1.38064e+06   -1.15245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11547e+02    1.50613e+02    3.73662e-06

           Step           Time
       35360000    70720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40770e+03    1.82640e+04    1.23761e+04    1.06949e+03   -2.92960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62713e+03    1.04106e+05    2.78632e+05   -1.71770e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21496e+04   -1.72976e+06    3.49702e+05   -1.38005e+06   -1.15242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.11688e+02    7.97502e+01    3.71880e-06

           Step           Time
       35365000    70730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69111e+03    1.81386e+04    1.22926e+04    1.05964e+03   -2.93065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42148e+03    1.04134e+05    2.79420e+05   -1.71228e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20834e+04   -1.72972e+06    3.48819e+05   -1.38090e+06   -1.15240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10356e+02   -2.44896e+01    3.62400e-06

           Step           Time
       35370000    70740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39114e+03    1.83523e+04    1.24542e+04    1.08478e+03   -2.91195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51567e+03    1.03985e+05    2.80840e+05   -1.71581e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20853e+04   -1.73116e+06    3.49231e+05   -1.38193e+06   -1.15237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11223e+02    5.83953e+01    3.57265e-06

           Step           Time
       35375000    70750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59079e+03    1.83086e+04    1.23920e+04    1.18648e+03   -2.95026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45411e+03    1.04100e+05    2.80300e+05   -1.71550e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21322e+04   -1.72734e+06    3.49291e+05   -1.37805e+06   -1.15232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11148e+02    4.03081e+01    3.53223e-06

           Step           Time
       35380000    70760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60650e+03    1.87916e+04    1.25392e+04    1.17217e+03   -2.88408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52247e+03    1.03485e+05    2.78867e+05   -1.71732e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19740e+04   -1.72852e+06    3.49712e+05   -1.37881e+06   -1.15230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.11595e+02   -1.10355e+01    3.67774e-06

           Step           Time
       35385000    70770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26329e+03    1.80793e+04    1.24622e+04    1.06505e+03   -2.98653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56369e+03    1.04083e+05    2.80155e+05   -1.71874e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21221e+04   -1.73098e+06    3.48508e+05   -1.38247e+06   -1.15231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.11944e+02    7.30059e+01    3.75261e-06

           Step           Time
       35390000    70780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57497e+03    1.82396e+04    1.22630e+04    1.05269e+03   -2.84269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48443e+03    1.04378e+05    2.76536e+05   -1.71825e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19716e+04   -1.72870e+06    3.47594e+05   -1.38111e+06   -1.15225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.11825e+02   -8.05445e+01    3.72685e-06

           Step           Time
       35395000    70790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75000e+03    1.82525e+04    1.24909e+04    1.05046e+03   -3.00765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42042e+03    1.03882e+05    2.77330e+05   -1.71337e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20293e+04   -1.73049e+06    3.49395e+05   -1.38110e+06   -1.15223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10623e+02   -1.49960e+02    3.63833e-06

           Step           Time
       35400000    70800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57179e+03    1.81201e+04    1.24345e+04    1.15321e+03   -2.92179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57718e+03    1.03616e+05    2.79896e+05   -1.71916e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21339e+04   -1.73174e+06    3.49703e+05   -1.38203e+06   -1.15220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13845e+02   -2.12047e+02    8.61748e+01    3.76478e-06

           Step           Time
       35405000    70810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84782e+03    1.84803e+04    1.24681e+04    1.14118e+03   -2.86474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46812e+03    1.03880e+05    2.80703e+05   -1.71431e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19767e+04   -1.73065e+06    3.47216e+05   -1.38344e+06   -1.15210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.10854e+02   -3.89481e+00    3.57915e-06

           Step           Time
       35410000    70820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58896e+03    1.83126e+04    1.24077e+04    1.11728e+03   -2.79879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42868e+03    1.04416e+05    2.78161e+05   -1.71745e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21248e+04   -1.72877e+06    3.50805e+05   -1.37796e+06   -1.15215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14834e+02   -2.11627e+02   -4.15826e+01    3.92418e-06

           Step           Time
       35415000    70830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23008e+03    1.80377e+04    1.25339e+04    1.06742e+03   -2.94726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59424e+03    1.04064e+05    2.81482e+05   -1.71759e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.73092e+06    3.48040e+05   -1.38288e+06   -1.15211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.11662e+02    1.02655e+02    3.61972e-06

           Step           Time
       35420000    70840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59300e+03    1.81370e+04    1.25951e+04    1.04532e+03   -2.90398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34009e+03    1.04659e+05    2.79034e+05   -1.71743e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20218e+04   -1.72931e+06    3.47663e+05   -1.38164e+06   -1.15212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.11622e+02   -6.17655e+01    3.70524e-06

           Step           Time
       35425000    70850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66280e+03    1.83801e+04    1.24636e+04    1.17488e+03   -2.90258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44240e+03    1.03932e+05    2.82142e+05   -1.72009e+04   -2.15299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21602e+04   -1.73073e+06    3.48802e+05   -1.38193e+06   -1.15204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.12277e+02    1.16149e+02    3.56799e-06

           Step           Time
       35430000    70860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50408e+03    1.82327e+04    1.24398e+04    1.17632e+03   -2.84690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52865e+03    1.03794e+05    2.78858e+05   -1.71451e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20583e+04   -1.73007e+06    3.47903e+05   -1.38217e+06   -1.15200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.10903e+02   -3.45296e+01    3.63218e-06

           Step           Time
       35435000    70870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53320e+03    1.79784e+04    1.24911e+04    1.05146e+03   -2.90087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44878e+03    1.04330e+05    2.81049e+05   -1.71862e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22390e+04   -1.73066e+06    3.49094e+05   -1.38157e+06   -1.15200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11916e+02    6.52313e+01    3.70432e-06

           Step           Time
       35440000    70880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53650e+03    1.89283e+04    1.25228e+04    1.14515e+03   -2.98420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54228e+03    1.03500e+05    2.80554e+05   -1.71554e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20846e+04   -1.72898e+06    3.48589e+05   -1.38039e+06   -1.15191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11158e+02    5.38461e+01    3.64255e-06

           Step           Time
       35445000    70890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55157e+03    1.81920e+04    1.24247e+04    1.10562e+03   -2.84153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47817e+03    1.04077e+05    2.79376e+05   -1.71647e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22170e+04   -1.73071e+06    3.50382e+05   -1.38033e+06   -1.15197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14454e+02   -2.11385e+02   -1.99529e+01    3.80265e-06

           Step           Time
       35450000    70900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51821e+03    1.84866e+04    1.24983e+04    1.05688e+03   -2.92003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58436e+03    1.04334e+05    2.79753e+05   -1.71699e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20667e+04   -1.73100e+06    3.48867e+05   -1.38213e+06   -1.15190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11515e+02    2.20861e+00    3.67381e-06

           Step           Time
       35455000    70910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66360e+03    1.81361e+04    1.26548e+04    1.09976e+03   -2.80635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56928e+03    1.04070e+05    2.78669e+05   -1.71567e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22043e+04   -1.72968e+06    3.47936e+05   -1.38175e+06   -1.15189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.11190e+02   -4.56027e+01    3.63304e-06

           Step           Time
       35460000    70920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51040e+03    1.82282e+04    1.25510e+04    1.10762e+03   -2.87639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54476e+03    1.04602e+05    2.80998e+05   -1.71787e+04   -2.15251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22191e+04   -1.73080e+06    3.48957e+05   -1.38184e+06   -1.15184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11729e+02    5.12562e+01    3.55966e-06

           Step           Time
       35465000    70930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58314e+03    1.83678e+04    1.21789e+04    1.18086e+03   -2.77342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44095e+03    1.04055e+05    2.79871e+05   -1.71823e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20484e+04   -1.73055e+06    3.48393e+05   -1.38216e+06   -1.15177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.11819e+02    6.31630e+01    3.69856e-06

           Step           Time
       35470000    70940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59340e+03    1.84900e+04    1.23507e+04    1.16128e+03   -2.83318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50629e+03    1.03755e+05    2.77848e+05   -1.71488e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22501e+04   -1.72937e+06    3.49851e+05   -1.37952e+06   -1.15176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13978e+02   -2.10996e+02   -1.10339e+01    3.88675e-06

           Step           Time
       35475000    70950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46390e+03    1.84605e+04    1.22106e+04    1.11026e+03   -2.78161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55006e+03    1.04302e+05    2.78574e+05   -1.71197e+04   -2.14574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21161e+04   -1.72686e+06    3.49926e+05   -1.37693e+06   -1.15175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14045e+02   -2.10281e+02   -1.68190e+01    3.71811e-06

           Step           Time
       35480000    70960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63208e+03    1.81022e+04    1.23370e+04    1.11093e+03   -2.88541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46869e+03    1.04106e+05    2.76534e+05   -1.71390e+04   -2.14495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21118e+04   -1.72857e+06    3.48961e+05   -1.37961e+06   -1.15171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10754e+02   -1.54116e+02    3.65402e-06

           Step           Time
       35485000    70970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51623e+03    1.80423e+04    1.23605e+04    1.06216e+03   -2.86591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56214e+03    1.04591e+05    2.78380e+05   -1.71165e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20617e+04   -1.73153e+06    3.49398e+05   -1.38213e+06   -1.15168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10201e+02   -8.34024e+01    3.70363e-06

           Step           Time
       35490000    70980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39110e+03    1.79600e+04    1.21736e+04    1.00397e+03   -2.78541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62513e+03    1.04400e+05    2.80040e+05   -1.71828e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19870e+04   -1.73131e+06    3.46927e+05   -1.38438e+06   -1.15165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11354e+02   -2.11832e+02    7.58743e+01    3.52409e-06

           Step           Time
       35495000    70990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43750e+03    1.83730e+04    1.22489e+04    1.09492e+03   -2.88841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53116e+03    1.04132e+05    2.76513e+05   -1.70998e+04   -2.14452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23545e+04   -1.72782e+06    3.48575e+05   -1.37925e+06   -1.15162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.09792e+02   -1.24873e+02    3.72730e-06

           Step           Time
       35500000    71000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54048e+03    1.82814e+04    1.24989e+04    1.09960e+03   -2.96987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62740e+03    1.04088e+05    2.77680e+05   -1.71429e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21980e+04   -1.72861e+06    3.48774e+05   -1.37983e+06   -1.15152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.10851e+02   -6.12526e+01    3.70552e-06

           Step           Time
       35505000    71010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73095e+03    1.80473e+04    1.24195e+04    1.17049e+03   -2.88965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45078e+03    1.04208e+05    2.75704e+05   -1.71635e+04   -2.14366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21811e+04   -1.72780e+06    3.48019e+05   -1.37978e+06   -1.15152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.11356e+02   -1.24441e+02    3.68072e-06

           Step           Time
       35510000    71020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51974e+03    1.82179e+04    1.23662e+04    1.11667e+03   -2.95096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45346e+03    1.04779e+05    2.79731e+05   -1.71747e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21767e+04   -1.73054e+06    3.49322e+05   -1.38121e+06   -1.15152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.11632e+02   -3.35130e+00    3.74822e-06

           Step           Time
       35515000    71030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72822e+03    1.85391e+04    1.22264e+04    1.02126e+03   -2.86485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51122e+03    1.03979e+05    2.80373e+05   -1.71614e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22294e+04   -1.73089e+06    3.47418e+05   -1.38348e+06   -1.15142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11794e+02   -2.11305e+02    6.55753e+01    3.70550e-06

           Step           Time
       35520000    71040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67616e+03    1.86903e+04    1.24147e+04    1.02409e+03   -2.93404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40149e+03    1.04013e+05    2.78573e+05   -1.71305e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20113e+04   -1.72754e+06    3.48017e+05   -1.37952e+06   -1.15141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.10546e+02   -7.65042e+00    3.72926e-06

           Step           Time
       35525000    71050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24638e+03    1.83974e+04    1.24255e+04    1.16131e+03   -2.91593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50073e+03    1.04150e+05    2.82881e+05   -1.71694e+04   -2.15350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21836e+04   -1.73064e+06    3.47094e+05   -1.38355e+06   -1.15137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11503e+02   -2.11502e+02    1.85793e+02    3.69917e-06

           Step           Time
       35530000    71060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43223e+03    1.83045e+04    1.25768e+04    1.18393e+03   -2.87016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55821e+03    1.04603e+05    2.76177e+05   -1.71731e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72833e+06    3.49002e+05   -1.37933e+06   -1.15138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11593e+02   -4.77476e+01    3.72061e-06

           Step           Time
       35535000    71070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52298e+03    1.83371e+04    1.25514e+04    1.13320e+03   -3.00881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49533e+03    1.04254e+05    2.79818e+05   -1.71803e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20632e+04   -1.72859e+06    3.50240e+05   -1.37835e+06   -1.15132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14327e+02   -2.11769e+02    8.63182e+01    3.68388e-06

           Step           Time
       35540000    71080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52828e+03    1.79770e+04    1.24426e+04    1.07325e+03   -2.91931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40525e+03    1.04686e+05    2.77879e+05   -1.71730e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21570e+04   -1.73071e+06    3.48487e+05   -1.38222e+06   -1.15132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11590e+02   -7.50391e+01    3.64840e-06

           Step           Time
       35545000    71090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62022e+03    1.84265e+04    1.23461e+04    1.10570e+03   -2.94486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60038e+03    1.04552e+05    2.78589e+05   -1.71459e+04   -2.14612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.72677e+06    3.50023e+05   -1.37674e+06   -1.15122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.10923e+02    3.05679e+01    3.62788e-06

           Step           Time
       35550000    71100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43194e+03    1.83438e+04    1.24330e+04    1.02701e+03   -2.98795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46904e+03    1.04281e+05    2.78898e+05   -1.71405e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21645e+04   -1.72820e+06    3.48159e+05   -1.38004e+06   -1.15121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.10791e+02   -1.44119e+01    3.67960e-06

           Step           Time
       35555000    71110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77285e+03    1.81258e+04    1.23266e+04    1.04511e+03   -2.86333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46148e+03    1.04280e+05    2.76879e+05   -1.71750e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22083e+04   -1.73136e+06    3.48934e+05   -1.38243e+06   -1.15117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11639e+02   -1.03038e+02    3.75849e-06

           Step           Time
       35560000    71120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49867e+03    1.82704e+04    1.23001e+04    1.09953e+03   -2.85528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53528e+03    1.03804e+05    2.80105e+05   -1.72142e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19925e+04   -1.73021e+06    3.50600e+05   -1.37961e+06   -1.15118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14649e+02   -2.12606e+02    1.10588e+02    3.73396e-06

           Step           Time
       35565000    71130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60421e+03    1.83803e+04    1.25035e+04    1.12158e+03   -2.84069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49977e+03    1.04824e+05    2.78413e+05   -1.71708e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21608e+04   -1.73142e+06    3.49182e+05   -1.38223e+06   -1.15111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11535e+02   -4.63282e+01    3.51227e-06

           Step           Time
       35570000    71140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54281e+03    1.85901e+04    1.23211e+04    1.01599e+03   -3.03691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48560e+03    1.04121e+05    2.78374e+05   -1.71448e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21355e+04   -1.73105e+06    3.48937e+05   -1.38211e+06   -1.15116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10896e+02   -6.00974e+01    3.57634e-06

           Step           Time
       35575000    71150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45482e+03    1.81450e+04    1.24440e+04    1.08937e+03   -2.91263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54888e+03    1.04055e+05    2.77483e+05   -1.71375e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20153e+04   -1.73081e+06    3.48751e+05   -1.38206e+06   -1.15108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.10719e+02   -1.06556e+02    3.50827e-06

           Step           Time
       35580000    71160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69207e+03    1.84875e+04    1.23862e+04    1.00204e+03   -2.87988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33685e+03    1.04417e+05    2.82838e+05   -1.71666e+04   -2.15498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21960e+04   -1.73167e+06    3.49423e+05   -1.38224e+06   -1.15104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13594e+02   -2.11433e+02    7.22669e+01    3.61180e-06

           Step           Time
       35585000    71170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40340e+03    1.80583e+04    1.23734e+04    1.08850e+03   -2.86346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49805e+03    1.04230e+05    2.80351e+05   -1.71653e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21383e+04   -1.73089e+06    3.47931e+05   -1.38296e+06   -1.15100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.11400e+02    3.25564e+01    3.63769e-06

           Step           Time
       35590000    71180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69037e+03    1.78638e+04    1.23709e+04    1.02816e+03   -2.94972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45593e+03    1.04918e+05    2.77815e+05   -1.71687e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24080e+04   -1.72933e+06    3.46843e+05   -1.38248e+06   -1.15095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11278e+02   -2.11485e+02   -1.10893e+02    3.44832e-06

           Step           Time
       35595000    71190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40592e+03    1.81862e+04    1.21163e+04    1.00708e+03   -2.81379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59169e+03    1.04602e+05    2.79024e+05   -1.71656e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20587e+04   -1.73195e+06    3.48533e+05   -1.38342e+06   -1.15089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11408e+02   -3.22986e+01    3.50475e-06

           Step           Time
       35600000    71200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64761e+03    1.82525e+04    1.25879e+04    1.13217e+03   -2.91155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49430e+03    1.04446e+05    2.78469e+05   -1.71654e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20651e+04   -1.73191e+06    3.48264e+05   -1.38365e+06   -1.15086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11404e+02   -7.59388e+01    3.67801e-06

           Step           Time
       35605000    71210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49557e+03    1.79620e+04    1.24949e+04    1.16127e+03   -2.90159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50147e+03    1.04214e+05    2.76622e+05   -1.71644e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20072e+04   -1.73226e+06    3.47292e+05   -1.38497e+06   -1.15085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11681e+02   -2.11379e+02   -1.57990e+02    3.51444e-06

           Step           Time
       35610000    71220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50260e+03    1.81978e+04    1.26476e+04    1.11228e+03   -2.90204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45286e+03    1.04393e+05    2.78948e+05   -1.71686e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20840e+04   -1.73018e+06    3.48078e+05   -1.38210e+06   -1.15083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11483e+02   -2.07265e+01    3.63298e-06

           Step           Time
       35615000    71230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34613e+03    1.81923e+04    1.25314e+04    1.13354e+03   -2.94253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59639e+03    1.03989e+05    2.80066e+05   -1.71925e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19821e+04   -1.73191e+06    3.47658e+05   -1.38425e+06   -1.15077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.12071e+02    1.17685e+02    3.58122e-06

           Step           Time
       35620000    71240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84062e+03    1.87928e+04    1.24328e+04    1.08446e+03   -2.84578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36086e+03    1.03888e+05    2.77131e+05   -1.71586e+04   -2.14385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21737e+04   -1.72615e+06    3.47868e+05   -1.37828e+06   -1.15072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11237e+02   -2.60273e+01    3.74704e-06

           Step           Time
       35625000    71250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59377e+03    1.82226e+04    1.23969e+04    1.10227e+03   -2.93762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53145e+03    1.04811e+05    2.81031e+05   -1.71764e+04   -2.15182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20867e+04   -1.73015e+06    3.49946e+05   -1.38021e+06   -1.15067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.11674e+02    1.29882e+02    3.54469e-06

           Step           Time
       35630000    71260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57858e+03    1.83295e+04    1.24617e+04    1.10196e+03   -2.84722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35012e+03    1.04184e+05    2.79455e+05   -1.71730e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72874e+06    3.48446e+05   -1.38029e+06   -1.15067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11591e+02   -1.26235e+01    3.70200e-06

           Step           Time
       35635000    71270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56228e+03    1.83818e+04    1.24088e+04    1.01707e+03   -2.89186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51686e+03    1.04394e+05    2.76823e+05   -1.71428e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23251e+04   -1.72997e+06    3.51016e+05   -1.37896e+06   -1.15066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15023e+02   -2.10848e+02   -1.82774e+01    3.59390e-06

           Step           Time
       35640000    71280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23750e+03    1.82618e+04    1.25573e+04    1.16189e+03   -2.95085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45535e+03    1.04068e+05    2.76322e+05   -1.71288e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.72897e+06    3.47948e+05   -1.38102e+06   -1.15064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.10505e+02   -1.13079e+02    3.66494e-06

           Step           Time
       35645000    71290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55399e+03    1.87809e+04    1.24938e+04    1.15197e+03   -2.93021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47567e+03    1.04252e+05    2.77806e+05   -1.71235e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22093e+04   -1.72855e+06    3.48445e+05   -1.38011e+06   -1.15059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10373e+02   -9.52300e+01    3.64885e-06

           Step           Time
       35650000    71300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38500e+03    1.87769e+04    1.23890e+04    1.13736e+03   -2.85290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46643e+03    1.04653e+05    2.76028e+05   -1.71634e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22564e+04   -1.72752e+06    3.47689e+05   -1.37984e+06   -1.15056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.11354e+02   -5.82667e+01    3.63917e-06

           Step           Time
       35655000    71310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58314e+03    1.83055e+04    1.23447e+04    1.11684e+03   -2.87053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40714e+03    1.04516e+05    2.78548e+05   -1.71759e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21816e+04   -1.72969e+06    3.50870e+05   -1.37882e+06   -1.15054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14892e+02   -2.11661e+02   -2.66676e+01    3.63198e-06

           Step           Time
       35660000    71320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61949e+03    1.82783e+04    1.25340e+04    1.14158e+03   -2.95653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45103e+03    1.03840e+05    2.78147e+05   -1.71827e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21060e+04   -1.72942e+06    3.48904e+05   -1.38052e+06   -1.15053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11829e+02   -3.01152e+01    3.87301e-06

           Step           Time
       35665000    71330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33666e+03    1.84228e+04    1.25250e+04    1.12456e+03   -2.90932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43781e+03    1.03888e+05    2.79651e+05   -1.71979e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20820e+04   -1.73038e+06    3.47658e+05   -1.38273e+06   -1.15047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.12204e+02    1.41774e+01    3.65254e-06

           Step           Time
       35670000    71340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64918e+03    1.81832e+04    1.22886e+04    1.03575e+03   -2.92048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43823e+03    1.04276e+05    2.79979e+05   -1.71293e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20576e+04   -1.73091e+06    3.48794e+05   -1.38212e+06   -1.15048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.10516e+02   -5.89526e+01    3.64232e-06

           Step           Time
       35675000    71350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41776e+03    1.85470e+04    1.25924e+04    1.18126e+03   -2.82836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42130e+03    1.04117e+05    2.80869e+05   -1.71758e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21927e+04   -1.72836e+06    3.49446e+05   -1.37891e+06   -1.15042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.11660e+02    5.25787e+01    3.72323e-06

           Step           Time
       35680000    71360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85682e+03    1.80997e+04    1.23980e+04    1.12935e+03   -2.88560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40586e+03    1.04150e+05    2.81598e+05   -1.71787e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21010e+04   -1.72865e+06    3.47905e+05   -1.38074e+06   -1.15040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11731e+02    1.62649e+02    3.64033e-06

           Step           Time
       35685000    71370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66771e+03    1.83193e+04    1.25761e+04    1.13642e+03   -2.90845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45604e+03    1.04439e+05    2.80487e+05   -1.71796e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23483e+04   -1.72937e+06    3.47379e+05   -1.38199e+06   -1.15035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11759e+02   -2.11752e+02    6.08198e+01    3.62265e-06

           Step           Time
       35690000    71380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60030e+03    1.81694e+04    1.25720e+04    1.18985e+03   -2.94404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46146e+03    1.04373e+05    2.80151e+05   -1.71356e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22581e+04   -1.72875e+06    3.48340e+05   -1.38041e+06   -1.15033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10671e+02    6.27926e+01    3.64991e-06

           Step           Time
       35695000    71390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65150e+03    1.83597e+04    1.26271e+04    1.17278e+03   -2.91471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49101e+03    1.04466e+05    2.80474e+05   -1.71560e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21880e+04   -1.72891e+06    3.48557e+05   -1.38035e+06   -1.15030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.11172e+02    1.69024e+01    3.53232e-06

           Step           Time
       35700000    71400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87427e+03    1.83695e+04    1.24131e+04    1.06268e+03   -2.84806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39554e+03    1.04525e+05    2.77727e+05   -1.71754e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21155e+04   -1.72837e+06    3.48401e+05   -1.37997e+06   -1.15027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11650e+02   -4.24641e+01    3.63452e-06

           Step           Time
       35705000    71410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44718e+03    1.81167e+04    1.25877e+04    1.04824e+03   -2.99353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42329e+03    1.04982e+05    2.80744e+05   -1.72035e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.73151e+06    3.49234e+05   -1.38228e+06   -1.15029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.12341e+02    1.19032e+02    3.65086e-06

           Step           Time
       35710000    71420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61388e+03    1.83841e+04    1.22462e+04    1.05738e+03   -2.78325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45514e+03    1.03977e+05    2.78386e+05   -1.71571e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21643e+04   -1.73070e+06    3.47862e+05   -1.38283e+06   -1.15024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.11199e+02   -2.63869e+01    3.62151e-06

           Step           Time
       35715000    71430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45704e+03    1.85859e+04    1.23842e+04    1.06078e+03   -2.88580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48918e+03    1.03837e+05    2.80204e+05   -1.71372e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21723e+04   -1.72974e+06    3.48640e+05   -1.38110e+06   -1.15023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10711e+02    4.96107e+01    3.71287e-06

           Step           Time
       35720000    71440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50739e+03    1.82267e+04    1.22774e+04    1.12461e+03   -2.96486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53947e+03    1.04664e+05    2.78070e+05   -1.71630e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21741e+04   -1.73052e+06    3.48311e+05   -1.38220e+06   -1.15017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.11345e+02   -6.00662e+01    3.54783e-06

           Step           Time
       35725000    71450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65334e+03    1.81581e+04    1.22876e+04    1.08270e+03   -2.82820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50546e+03    1.04130e+05    2.82316e+05   -1.72065e+04   -2.15434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21478e+04   -1.73210e+06    3.49279e+05   -1.38282e+06   -1.15013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.12415e+02    1.47873e+02    3.65870e-06

           Step           Time
       35730000    71460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58628e+03    1.80380e+04    1.24346e+04    1.07762e+03   -2.83831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40733e+03    1.04514e+05    2.79544e+05   -1.71679e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23452e+04   -1.72925e+06    3.47947e+05   -1.38130e+06   -1.15015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.11464e+02    4.28130e+01    3.46744e-06

           Step           Time
       35735000    71470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78461e+03    1.83828e+04    1.23958e+04    1.08716e+03   -2.79771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38476e+03    1.04347e+05    2.80368e+05   -1.71709e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22099e+04   -1.72698e+06    3.50298e+05   -1.37669e+06   -1.15006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14379e+02   -2.11540e+02   -1.51123e+01    3.58726e-06

           Step           Time
       35740000    71480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47721e+03    1.80494e+04    1.24240e+04    1.10985e+03   -2.96090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38567e+03    1.04331e+05    2.75896e+05   -1.71558e+04   -2.14483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22544e+04   -1.72902e+06    3.48024e+05   -1.38099e+06   -1.15007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.11166e+02   -1.53002e+02    3.63147e-06

           Step           Time
       35745000    71490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84489e+03    1.83792e+04    1.25400e+04    1.09705e+03   -2.83178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38582e+03    1.04135e+05    2.80592e+05   -1.71955e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.72939e+06    3.51589e+05   -1.37780e+06   -1.14999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15537e+02   -2.12145e+02    1.15325e+02    3.75344e-06

           Step           Time
       35750000    71500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69520e+03    1.82160e+04    1.23777e+04    1.02577e+03   -2.93328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46049e+03    1.04004e+05    2.80645e+05   -1.71303e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22355e+04   -1.72985e+06    3.48524e+05   -1.38133e+06   -1.14998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.10540e+02    4.62270e+01    3.58132e-06

           Step           Time
       35755000    71510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61614e+03    1.85468e+04    1.23653e+04    1.03294e+03   -2.81397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47852e+03    1.03729e+05    2.79500e+05   -1.71820e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20802e+04   -1.73116e+06    3.50344e+05   -1.38082e+06   -1.14996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14420e+02   -2.11812e+02   -3.84368e+00    3.68756e-06

           Step           Time
       35760000    71520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41017e+03    1.87018e+04    1.23852e+04    1.11185e+03   -2.92867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55349e+03    1.04726e+05    2.78432e+05   -1.71502e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20978e+04   -1.72834e+06    3.49093e+05   -1.37925e+06   -1.14991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.11028e+02   -2.14882e+01    3.53133e-06

           Step           Time
       35765000    71530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69502e+03    1.85830e+04    1.24097e+04    1.08441e+03   -2.79356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49672e+03    1.04454e+05    2.78799e+05   -1.71613e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22271e+04   -1.72704e+06    3.50646e+05   -1.37639e+06   -1.14990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14691e+02   -2.11301e+02    2.43317e+01    3.53469e-06

           Step           Time
       35770000    71540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56571e+03    1.85040e+04    1.26530e+04    1.04872e+03   -2.91142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55366e+03    1.04168e+05    2.81942e+05   -1.71946e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22823e+04   -1.72924e+06    3.50360e+05   -1.37888e+06   -1.14987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14434e+02   -2.12122e+02    1.96477e+02    3.50791e-06

Writing checkpoint, step 35774000 at Thu Dec 14 04:44:24 2023


           Step           Time
       35775000    71550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52383e+03    1.85430e+04    1.23743e+04    1.03204e+03   -2.77657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57250e+03    1.04080e+05    2.77188e+05   -1.71523e+04   -2.14488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21441e+04   -1.72735e+06    3.48426e+05   -1.37892e+06   -1.14974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11081e+02   -7.98738e+01    3.51571e-06

           Step           Time
       35780000    71560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84872e+03    1.83897e+04    1.24061e+04    1.07250e+03   -2.96613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54734e+03    1.04378e+05    2.79133e+05   -1.71714e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22788e+04   -1.72745e+06    3.49237e+05   -1.37822e+06   -1.14976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11551e+02    5.52363e+01    3.63822e-06

           Step           Time
       35785000    71570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55039e+03    1.83904e+04    1.24994e+04    1.16158e+03   -2.86157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43906e+03    1.04153e+05    2.81559e+05   -1.71612e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22643e+04   -1.72856e+06    3.47904e+05   -1.38065e+06   -1.14972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11300e+02    7.78835e+01    3.53259e-06

           Step           Time
       35790000    71580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58664e+03    1.83179e+04    1.24461e+04    1.10775e+03   -2.86612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54058e+03    1.04505e+05    2.79417e+05   -1.71655e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22917e+04   -1.72793e+06    3.48797e+05   -1.37913e+06   -1.14968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11405e+02    6.12732e+01    3.56432e-06

           Step           Time
       35795000    71590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41502e+03    1.87859e+04    1.25707e+04    1.09212e+03   -2.89307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42473e+03    1.04336e+05    2.79388e+05   -1.71290e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22137e+04   -1.72957e+06    3.47370e+05   -1.38220e+06   -1.14966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11751e+02   -2.10508e+02   -3.51566e+01    3.52474e-06

           Step           Time
       35800000    71600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59324e+03    1.80419e+04    1.25425e+04    1.11654e+03   -2.83047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44611e+03    1.03888e+05    2.81633e+05   -1.71259e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21148e+04   -1.73132e+06    3.49506e+05   -1.38181e+06   -1.14969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13668e+02   -2.10433e+02    1.45281e+01    3.48285e-06

           Step           Time
       35805000    71610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63647e+03    1.85493e+04    1.22670e+04    1.12837e+03   -2.85704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56067e+03    1.04085e+05    2.79832e+05   -1.71742e+04   -2.15208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21924e+04   -1.73186e+06    3.51001e+05   -1.38086e+06   -1.14962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15009e+02   -2.11620e+02    1.19000e+02    3.59250e-06

           Step           Time
       35810000    71620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44560e+03    1.77615e+04    1.23202e+04    1.06710e+03   -2.86037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59005e+03    1.04578e+05    2.81335e+05   -1.71760e+04   -2.15239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20055e+04   -1.73132e+06    3.49250e+05   -1.38207e+06   -1.14962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11663e+02    5.30975e+01    3.41421e-06

           Step           Time
       35815000    71630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53168e+03    1.80917e+04    1.23860e+04    1.11757e+03   -2.85718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42385e+03    1.04335e+05    2.80217e+05   -1.71697e+04   -2.15240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22517e+04   -1.73208e+06    3.48461e+05   -1.38362e+06   -1.14955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.11508e+02    3.44888e+01    3.45827e-06

           Step           Time
       35820000    71640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50215e+03    1.88526e+04    1.22662e+04    1.15300e+03   -2.87115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48893e+03    1.03848e+05    2.81511e+05   -1.71873e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20615e+04   -1.72917e+06    3.48868e+05   -1.38031e+06   -1.14951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11943e+02    1.49838e+02    3.39094e-06

           Step           Time
       35825000    71650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65320e+03    1.84373e+04    1.24216e+04    1.06722e+03   -2.83917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50355e+03    1.04396e+05    2.77683e+05   -1.71514e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.72827e+06    3.47936e+05   -1.38034e+06   -1.14945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.11060e+02   -5.17201e+01    3.58069e-06

           Step           Time
       35830000    71660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53454e+03    1.80641e+04    1.22710e+04    1.10904e+03   -2.84658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58357e+03    1.03912e+05    2.77591e+05   -1.71814e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19176e+04   -1.72987e+06    3.48340e+05   -1.38153e+06   -1.14948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.11797e+02   -3.39389e+01    3.61130e-06

           Step           Time
       35835000    71670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48973e+03    1.83325e+04    1.23263e+04    1.17057e+03   -2.80115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54396e+03    1.04544e+05    2.80113e+05   -1.71450e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19848e+04   -1.73004e+06    3.48547e+05   -1.38149e+06   -1.14944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10902e+02    5.29431e+01    3.47011e-06

           Step           Time
       35840000    71680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49481e+03    1.82132e+04    1.25500e+04    1.15199e+03   -2.84864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60455e+03    1.03983e+05    2.78772e+05   -1.71442e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22378e+04   -1.72972e+06    3.48843e+05   -1.38087e+06   -1.14943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10882e+02    3.08135e+01    3.42578e-06

           Step           Time
       35845000    71690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60744e+03    1.83058e+04    1.24279e+04    1.10011e+03   -2.87335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47598e+03    1.04290e+05    2.78677e+05   -1.71417e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21880e+04   -1.72861e+06    3.48076e+05   -1.38053e+06   -1.14934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.10821e+02   -1.07666e+02    3.41296e-06

           Step           Time
       35850000    71700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.96591e+03    1.80643e+04    1.25888e+04    1.08932e+03   -3.01283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40372e+03    1.03735e+05    2.75309e+05   -1.71206e+04   -2.14418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22258e+04   -1.72893e+06    3.45432e+05   -1.38350e+06   -1.14934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.10303e+02   -2.83690e+02    3.46688e-06

           Step           Time
       35855000    71710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41013e+03    1.83615e+04    1.23961e+04    1.07732e+03   -2.91038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54832e+03    1.04117e+05    2.78421e+05   -1.71464e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.73112e+06    3.48243e+05   -1.38288e+06   -1.14933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10937e+02   -6.99434e+01    3.46859e-06

           Step           Time
       35860000    71720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46730e+03    1.82909e+04    1.24948e+04    1.07187e+03   -2.87750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61292e+03    1.03525e+05    2.78424e+05   -1.71767e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.73035e+06    3.48653e+05   -1.38170e+06   -1.14932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11680e+02    1.07036e+01    3.37986e-06

           Step           Time
       35865000    71730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52789e+03    1.85699e+04    1.24772e+04    1.02306e+03   -2.91400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56461e+03    1.03664e+05    2.80056e+05   -1.72086e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19909e+04   -1.73060e+06    3.48320e+05   -1.38228e+06   -1.14923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.12468e+02    9.22308e+01    3.48320e-06

           Step           Time
       35870000    71740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.12612e+03    1.82195e+04    1.24048e+04    1.07103e+03   -2.79192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48352e+03    1.04054e+05    2.79260e+05   -1.71445e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18464e+04   -1.73045e+06    3.47818e+05   -1.38263e+06   -1.14925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12153e+02   -2.10890e+02   -5.58944e+01    3.56158e-06

           Step           Time
       35875000    71750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69456e+03    1.81018e+04    1.24359e+04    1.16209e+03   -2.82951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45455e+03    1.04019e+05    2.76036e+05   -1.71074e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.72898e+06    3.49107e+05   -1.37987e+06   -1.14924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.09978e+02   -2.07878e+02    3.49871e-06

           Step           Time
       35880000    71760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48919e+03    1.82049e+04    1.23711e+04    1.13224e+03   -2.89678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43461e+03    1.03804e+05    2.80983e+05   -1.71421e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22286e+04   -1.73204e+06    3.47419e+05   -1.38462e+06   -1.14920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.10830e+02    7.98865e+00    3.67034e-06

           Step           Time
       35885000    71770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64504e+03    1.84391e+04    1.25346e+04    1.04975e+03   -2.93535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42972e+03    1.04232e+05    2.77508e+05   -1.71174e+04   -2.14371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24410e+04   -1.72549e+06    3.48575e+05   -1.37691e+06   -1.14910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10224e+02   -7.60611e+01    3.53789e-06

           Step           Time
       35890000    71780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58671e+03    1.80091e+04    1.23781e+04    1.09157e+03   -2.99398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39560e+03    1.04426e+05    2.80846e+05   -1.71201e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21499e+04   -1.73070e+06    3.48025e+05   -1.38267e+06   -1.14913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.10290e+02   -1.06880e+00    3.45688e-06

           Step           Time
       35895000    71790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70447e+03    1.81049e+04    1.24023e+04    1.06512e+03   -2.79675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46106e+03    1.04026e+05    2.79121e+05   -1.72031e+04   -2.15179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20630e+04   -1.73284e+06    3.49106e+05   -1.38373e+06   -1.14908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.12333e+02   -1.05668e+01    3.51221e-06

           Step           Time
       35900000    71800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29794e+03    1.84164e+04    1.24027e+04    1.14763e+03   -2.92246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47947e+03    1.04303e+05    2.79922e+05   -1.71646e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21090e+04   -1.72678e+06    3.49378e+05   -1.37740e+06   -1.14907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11383e+02    8.11681e+01    3.53947e-06

           Step           Time
       35905000    71810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51758e+03    1.85604e+04    1.24099e+04    1.10502e+03   -2.93186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68914e+03    1.04198e+05    2.80827e+05   -1.71808e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20252e+04   -1.72878e+06    3.49425e+05   -1.37935e+06   -1.14902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.11783e+02    1.52389e+02    3.59184e-06

           Step           Time
       35910000    71820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51547e+03    1.81447e+04    1.24691e+04    1.16313e+03   -3.01629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50241e+03    1.04397e+05    2.79614e+05   -1.71749e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20951e+04   -1.73080e+06    3.48401e+05   -1.38240e+06   -1.14902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11636e+02    2.19862e+01    3.47059e-06

           Step           Time
       35915000    71830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78681e+03    1.82923e+04    1.25798e+04    1.11483e+03   -2.97183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33660e+03    1.03920e+05    2.77367e+05   -1.71292e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20183e+04   -1.73015e+06    3.48374e+05   -1.38177e+06   -1.14900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.10512e+02   -1.66862e+02    3.55449e-06

           Step           Time
       35920000    71840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72242e+03    1.81275e+04    1.23795e+04    1.04200e+03   -3.02532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45716e+03    1.04408e+05    2.80056e+05   -1.71404e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22330e+04   -1.72861e+06    3.48732e+05   -1.37987e+06   -1.14898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10790e+02   -5.21660e+00    3.51909e-06

           Step           Time
       35925000    71850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71306e+03    1.82133e+04    1.24734e+04    1.08594e+03   -2.90372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55845e+03    1.04649e+05    2.77571e+05   -1.71825e+04   -2.14582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18735e+04   -1.72777e+06    3.49237e+05   -1.37853e+06   -1.14897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11825e+02    1.30463e+01    3.57046e-06

           Step           Time
       35930000    71860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49145e+03    1.84764e+04    1.21796e+04    1.11027e+03   -2.85419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47334e+03    1.04408e+05    2.79475e+05   -1.71582e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19840e+04   -1.72851e+06    3.47420e+05   -1.38109e+06   -1.14891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.11227e+02    2.58144e+01    3.46585e-06

           Step           Time
       35935000    71870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42121e+03    1.82210e+04    1.25317e+04    1.09211e+03   -3.00761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43495e+03    1.04306e+05    2.78456e+05   -1.71751e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21836e+04   -1.72983e+06    3.48089e+05   -1.38174e+06   -1.14891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11643e+02   -6.53258e+00    3.55477e-06

           Step           Time
       35940000    71880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58921e+03    1.87420e+04    1.24416e+04    1.06474e+03   -2.84711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47031e+03    1.03931e+05    2.80057e+05   -1.71810e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21209e+04   -1.72941e+06    3.48343e+05   -1.38107e+06   -1.14881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11788e+02    5.35788e+00    3.56438e-06

           Step           Time
       35945000    71890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46242e+03    1.87272e+04    1.24128e+04    1.07464e+03   -2.95178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56702e+03    1.03920e+05    2.80112e+05   -1.71302e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21502e+04   -1.72818e+06    3.48754e+05   -1.37943e+06   -1.14883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10537e+02    1.10558e+02    3.51081e-06

           Step           Time
       35950000    71900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44328e+03    1.82111e+04    1.23575e+04    1.05638e+03   -2.90314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54068e+03    1.04530e+05    2.79057e+05   -1.71776e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20876e+04   -1.73176e+06    3.47435e+05   -1.38432e+06   -1.14878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11810e+02   -2.11703e+02   -2.95277e+01    3.44436e-06

           Step           Time
       35955000    71910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49857e+03    1.81772e+04    1.24772e+04    1.14837e+03   -2.90892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46275e+03    1.04360e+05    2.78053e+05   -1.71654e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19353e+04   -1.73005e+06    3.46239e+05   -1.38381e+06   -1.14877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.11403e+02   -5.22001e+01    3.42633e-06

           Step           Time
       35960000    71920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50687e+03    1.84340e+04    1.24564e+04    1.11415e+03   -2.93788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54159e+03    1.04355e+05    2.79531e+05   -1.71273e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22569e+04   -1.72831e+06    3.50139e+05   -1.37818e+06   -1.14874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14236e+02   -2.10468e+02    5.92503e+01    3.53311e-06

           Step           Time
       35965000    71930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46152e+03    1.86054e+04    1.24611e+04    1.07715e+03   -2.92717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49571e+03    1.04037e+05    2.80672e+05   -1.72037e+04   -2.15224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21029e+04   -1.73146e+06    3.48949e+05   -1.38251e+06   -1.14870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.12346e+02    9.66306e+01    3.36952e-06

           Step           Time
       35970000    71940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51499e+03    1.83880e+04    1.23951e+04    1.15193e+03   -2.94696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56378e+03    1.04184e+05    2.76095e+05   -1.71528e+04   -2.14584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21856e+04   -1.72946e+06    3.50459e+05   -1.37900e+06   -1.14865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14523e+02   -2.11094e+02   -7.04294e+01    3.33802e-06

           Step           Time
       35975000    71950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48166e+03    1.85156e+04    1.25234e+04    1.06961e+03   -2.90956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42397e+03    1.03891e+05    2.78865e+05   -1.71892e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.73062e+06    3.47498e+05   -1.38312e+06   -1.14863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11866e+02   -2.11989e+02   -1.90199e+00    3.50516e-06

           Step           Time
       35980000    71960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62092e+03    1.79048e+04    1.23884e+04    1.07474e+03   -2.93151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36261e+03    1.04645e+05    2.77892e+05   -1.71557e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22317e+04   -1.73125e+06    3.48528e+05   -1.38272e+06   -1.14862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11165e+02   -8.97164e+01    3.61114e-06

           Step           Time
       35985000    71970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58253e+03    1.81564e+04    1.24105e+04    1.11300e+03   -2.86052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50957e+03    1.03745e+05    2.82077e+05   -1.71350e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.73005e+06    3.46705e+05   -1.38335e+06   -1.14857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.10657e+02    5.92666e+01    3.42829e-06

           Step           Time
       35990000    71980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49045e+03    1.82380e+04    1.24824e+04    1.05530e+03   -3.03341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45293e+03    1.04346e+05    2.79169e+05   -1.72008e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21606e+04   -1.73058e+06    3.46955e+05   -1.38363e+06   -1.14856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.12275e+02   -2.66325e+00    3.52961e-06

           Step           Time
       35995000    71990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60514e+03    1.81597e+04    1.23474e+04    1.09809e+03   -2.89599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60662e+03    1.04423e+05    2.79384e+05   -1.71930e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21302e+04   -1.72911e+06    3.49776e+05   -1.37933e+06   -1.14854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.12083e+02    3.30667e+01    3.48965e-06

           Step           Time
       36000000    72000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63097e+03    1.83035e+04    1.25880e+04    1.12640e+03   -2.98802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53377e+03    1.03715e+05    2.80354e+05   -1.71656e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21676e+04   -1.72968e+06    3.49121e+05   -1.38056e+06   -1.14851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11408e+02    1.22112e+02    3.48477e-06

           Step           Time
       36005000    72010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58717e+03    1.80626e+04    1.21354e+04    1.07470e+03   -2.98270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45833e+03    1.04053e+05    2.76789e+05   -1.71327e+04   -2.14580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20918e+04   -1.72967e+06    3.46688e+05   -1.38298e+06   -1.14850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.10598e+02   -1.38603e+02    3.67995e-06

           Step           Time
       36010000    72020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46181e+03    1.81001e+04    1.24295e+04    1.15545e+03   -2.91637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65103e+03    1.04406e+05    2.78583e+05   -1.71192e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22582e+04   -1.73068e+06    3.45020e+05   -1.38566e+06   -1.14841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09642e+02   -2.10268e+02    7.66811e+00    3.54542e-06

           Step           Time
       36015000    72030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63411e+03    1.84514e+04    1.25023e+04    1.05849e+03   -2.94496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49323e+03    1.03984e+05    2.76766e+05   -1.71424e+04   -2.14471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21011e+04   -1.72781e+06    3.49598e+05   -1.37821e+06   -1.14841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.10839e+02   -1.02179e+02    3.56459e-06

           Step           Time
       36020000    72040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46956e+03    1.82473e+04    1.26025e+04    1.17985e+03   -2.96434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51493e+03    1.04789e+05    2.77131e+05   -1.71726e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20772e+04   -1.73037e+06    3.48428e+05   -1.38194e+06   -1.14839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11579e+02   -1.11751e+02    3.45364e-06

           Step           Time
       36025000    72050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42158e+03    1.81016e+04    1.22046e+04    1.12958e+03   -2.89932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50297e+03    1.04779e+05    2.81511e+05   -1.71640e+04   -2.15242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19672e+04   -1.73086e+06    3.48331e+05   -1.38253e+06   -1.14834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.11369e+02    7.08472e+01    3.53718e-06

           Step           Time
       36030000    72060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44524e+03    1.83343e+04    1.24823e+04    1.09574e+03   -2.91135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57750e+03    1.04561e+05    2.77081e+05   -1.71667e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20983e+04   -1.72909e+06    3.49503e+05   -1.37958e+06   -1.14831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.11436e+02   -4.67332e+00    3.42576e-06

           Step           Time
       36035000    72070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68814e+03    1.84322e+04    1.25965e+04    1.11648e+03   -2.96836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47802e+03    1.04394e+05    2.77878e+05   -1.71203e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23315e+04   -1.72690e+06    3.50033e+05   -1.37687e+06   -1.14833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14141e+02   -2.10295e+02    2.90323e+01    3.58334e-06

           Step           Time
       36040000    72080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34993e+03    1.84418e+04    1.25351e+04    1.18287e+03   -2.85303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56276e+03    1.04184e+05    2.79260e+05   -1.71563e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21877e+04   -1.72963e+06    3.47588e+05   -1.38204e+06   -1.14828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11947e+02   -2.11180e+02    2.28572e+01    3.53363e-06

           Step           Time
       36045000    72090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55948e+03    1.82272e+04    1.24848e+04    1.07021e+03   -2.99498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48076e+03    1.04266e+05    2.77748e+05   -1.71591e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20441e+04   -1.73078e+06    3.50163e+05   -1.38062e+06   -1.14827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14257e+02   -2.11249e+02   -3.75180e+01    3.52276e-06

           Step           Time
       36050000    72100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51738e+03    1.85176e+04    1.26818e+04    1.07842e+03   -2.92114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50321e+03    1.04313e+05    2.80641e+05   -1.71662e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20922e+04   -1.73031e+06    3.49632e+05   -1.38068e+06   -1.14820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.11422e+02    4.65469e+01    3.43054e-06

           Step           Time
       36055000    72110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60691e+03    1.80132e+04    1.25067e+04    1.14540e+03   -2.85220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44191e+03    1.03973e+05    2.81537e+05   -1.71838e+04   -2.15283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20416e+04   -1.73160e+06    3.48483e+05   -1.38311e+06   -1.14821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11856e+02    3.87166e+01    3.54087e-06

           Step           Time
       36060000    72120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83481e+03    1.86885e+04    1.24726e+04    1.03722e+03   -2.96932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42580e+03    1.04032e+05    2.79178e+05   -1.71870e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20732e+04   -1.73040e+06    3.50024e+05   -1.38037e+06   -1.14815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14133e+02   -2.11935e+02   -8.30181e+00    3.37786e-06

           Step           Time
       36065000    72130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33854e+03    1.82497e+04    1.24312e+04    1.03056e+03   -2.86123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50124e+03    1.04413e+05    2.79358e+05   -1.71607e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21354e+04   -1.73173e+06    3.48255e+05   -1.38348e+06   -1.14812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11287e+02    3.55933e+01    3.55822e-06

           Step           Time
       36070000    72140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37673e+03    1.83183e+04    1.22904e+04    1.11731e+03   -2.94769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53551e+03    1.04650e+05    2.77878e+05   -1.71392e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21441e+04   -1.73029e+06    3.47075e+05   -1.38322e+06   -1.14808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11487e+02   -2.10758e+02   -6.17676e+01    3.44494e-06

           Step           Time
       36075000    72150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21721e+03    1.80290e+04    1.23485e+04    1.08007e+03   -2.89628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55826e+03    1.04523e+05    2.78034e+05   -1.71333e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21579e+04   -1.73022e+06    3.49483e+05   -1.38074e+06   -1.14812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.10614e+02   -1.24965e+01    3.50952e-06

           Step           Time
       36080000    72160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62506e+03    1.86298e+04    1.23211e+04    1.08816e+03   -2.93845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42080e+03    1.03913e+05    2.80448e+05   -1.71502e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20608e+04   -1.73025e+06    3.47739e+05   -1.38251e+06   -1.14802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12082e+02   -2.11029e+02   -1.06235e+01    3.39684e-06

           Step           Time
       36085000    72170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61890e+03    1.81769e+04    1.24034e+04    1.10351e+03   -2.92434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53509e+03    1.03903e+05    2.76222e+05   -1.71583e+04   -2.14519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20220e+04   -1.72929e+06    3.48040e+05   -1.38125e+06   -1.14803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.11228e+02   -6.81269e+01    3.47662e-06

           Step           Time
       36090000    72180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48662e+03    1.84971e+04    1.24039e+04    1.18662e+03   -2.87914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55814e+03    1.03999e+05    2.80912e+05   -1.71551e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22641e+04   -1.73051e+06    3.50996e+05   -1.37951e+06   -1.14803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15006e+02   -2.11150e+02    9.24035e+01    3.40526e-06

           Step           Time
       36095000    72190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46051e+03    1.80326e+04    1.27018e+04    1.14545e+03   -2.96147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54704e+03    1.04497e+05    2.78770e+05   -1.71149e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23527e+04   -1.72951e+06    3.48083e+05   -1.38143e+06   -1.14801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.10163e+02   -1.80459e+01    3.43527e-06

           Step           Time
       36100000    72200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61979e+03    1.83809e+04    1.22284e+04    1.08185e+03   -2.88447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40076e+03    1.04018e+05    2.80359e+05   -1.71875e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20142e+04   -1.73065e+06    3.49504e+05   -1.38115e+06   -1.14800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.11947e+02    4.93885e+01    3.67721e-06

           Step           Time
       36105000    72210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44843e+03    1.83646e+04    1.24438e+04    1.10468e+03   -2.93486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62769e+03    1.04018e+05    2.79859e+05   -1.71794e+04   -2.15116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.73123e+06    3.50368e+05   -1.38086e+06   -1.14797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14441e+02   -2.11747e+02    7.30841e+01    3.65778e-06

           Step           Time
       36110000    72220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46786e+03    1.85074e+04    1.24581e+04    1.07050e+03   -3.03373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55113e+03    1.03874e+05    2.78295e+05   -1.71636e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21220e+04   -1.73031e+06    3.48181e+05   -1.38213e+06   -1.14792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.11358e+02   -1.96458e+01    3.54317e-06

           Step           Time
       36115000    72230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66408e+03    1.86064e+04    1.25179e+04    1.13292e+03   -2.90896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50911e+03    1.03862e+05    2.78102e+05   -1.71405e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21230e+04   -1.72782e+06    3.47436e+05   -1.38039e+06   -1.14790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11811e+02   -2.10791e+02   -6.22986e+01    3.50160e-06

           Step           Time
       36120000    72240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56220e+03    1.86007e+04    1.23351e+04    1.11867e+03   -2.80968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46540e+03    1.04542e+05    2.79180e+05   -1.71747e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21138e+04   -1.72922e+06    3.49357e+05   -1.37986e+06   -1.14788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11633e+02    5.16972e+01    3.55923e-06

           Step           Time
       36125000    72250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71921e+03    1.85627e+04    1.24582e+04    1.13081e+03   -3.02092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44820e+03    1.04184e+05    2.77805e+05   -1.71188e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21175e+04   -1.73004e+06    3.50355e+05   -1.37968e+06   -1.14788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14430e+02   -2.10259e+02   -1.31702e+02    3.56255e-06

           Step           Time
       36130000    72260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56765e+03    1.84779e+04    1.22832e+04    1.14001e+03   -2.92894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38777e+03    1.04437e+05    2.79336e+05   -1.71582e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20476e+04   -1.73017e+06    3.49102e+05   -1.38107e+06   -1.14785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11226e+02   -4.31333e+01    3.41165e-06

           Step           Time
       36135000    72270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50428e+03    1.82665e+04    1.24691e+04    1.09352e+03   -3.02029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49716e+03    1.03912e+05    2.76988e+05   -1.72197e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18687e+04   -1.73295e+06    3.46159e+05   -1.38679e+06   -1.14778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10664e+02   -2.12741e+02   -6.77853e+01    3.36777e-06

           Step           Time
       36140000    72280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61616e+03    1.81251e+04    1.24826e+04    1.11332e+03   -2.96091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37936e+03    1.04094e+05    2.80553e+05   -1.72043e+04   -2.15286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19970e+04   -1.73267e+06    3.48087e+05   -1.38458e+06   -1.14779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.12362e+02   -4.09236e+00    3.42504e-06

           Step           Time
       36145000    72290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49761e+03    1.84430e+04    1.22412e+04    1.10905e+03   -2.89239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45027e+03    1.04306e+05    2.75948e+05   -1.71154e+04   -2.14657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21004e+04   -1.73048e+06    3.47920e+05   -1.38256e+06   -1.14775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.10176e+02   -2.16984e+02    3.49505e-06

           Step           Time
       36150000    72300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66452e+03    1.83338e+04    1.25573e+04    1.10451e+03   -2.95573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40125e+03    1.03757e+05    2.78458e+05   -1.71800e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19381e+04   -1.73052e+06    3.48691e+05   -1.38183e+06   -1.14770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.11762e+02   -1.03461e+02    3.48375e-06

           Step           Time
       36155000    72310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45448e+03    1.84610e+04    1.23814e+04    1.11842e+03   -2.98158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66438e+03    1.03835e+05    2.80522e+05   -1.71852e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20415e+04   -1.72993e+06    3.48492e+05   -1.38144e+06   -1.14764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.11889e+02    1.71164e+02    3.59345e-06

           Step           Time
       36160000    72320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54642e+03    1.84222e+04    1.24565e+04    1.07132e+03   -2.85895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49832e+03    1.03414e+05    2.81394e+05   -1.72309e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20774e+04   -1.72900e+06    3.47802e+05   -1.38120e+06   -1.14764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12138e+02   -2.13018e+02    1.81455e+02    3.60861e-06

           Step           Time
       36165000    72330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57476e+03    1.85752e+04    1.23200e+04    1.10853e+03   -3.01219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54902e+03    1.03613e+05    2.76017e+05   -1.71949e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19521e+04   -1.73028e+06    3.48134e+05   -1.38214e+06   -1.14764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.12129e+02   -1.43435e+02    3.44328e-06

           Step           Time
       36170000    72340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26146e+03    1.84609e+04    1.23731e+04    1.15027e+03   -2.96378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54552e+03    1.04034e+05    2.78284e+05   -1.71879e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21168e+04   -1.72930e+06    3.48321e+05   -1.38098e+06   -1.14761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.11957e+02    6.99532e+01    3.66575e-06

           Step           Time
       36175000    72350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33719e+03    1.82559e+04    1.25013e+04    1.16496e+03   -2.94202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53563e+03    1.04480e+05    2.76454e+05   -1.71534e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.73056e+06    3.48418e+05   -1.38214e+06   -1.14760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.11109e+02   -9.59486e+01    3.33957e-06

           Step           Time
       36180000    72360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60812e+03    1.82176e+04    1.23904e+04    1.20749e+03   -2.90538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46383e+03    1.03872e+05    2.78400e+05   -1.71593e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21161e+04   -1.73001e+06    3.48859e+05   -1.38115e+06   -1.14753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11253e+02   -9.38846e+01    3.40816e-06

           Step           Time
       36185000    72370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49615e+03    1.84418e+04    1.25030e+04    1.10728e+03   -2.94370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40505e+03    1.03987e+05    2.77472e+05   -1.71815e+04   -2.14592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20822e+04   -1.72855e+06    3.49002e+05   -1.37955e+06   -1.14754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11799e+02   -5.07379e+01    3.48913e-06

           Step           Time
       36190000    72380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59776e+03    1.86286e+04    1.25019e+04    1.07817e+03   -2.92305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43488e+03    1.04413e+05    2.80514e+05   -1.72086e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19066e+04   -1.72946e+06    3.49274e+05   -1.38019e+06   -1.14748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.12468e+02    1.12959e+02    3.39184e-06

           Step           Time
       36195000    72390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75070e+03    1.82786e+04    1.23619e+04    1.10348e+03   -2.81556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52025e+03    1.04324e+05    2.79630e+05   -1.71364e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22148e+04   -1.72626e+06    3.49388e+05   -1.37687e+06   -1.14743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10689e+02    1.22823e+02    3.52916e-06

           Step           Time
       36200000    72400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47242e+03    1.81746e+04    1.24605e+04    1.07839e+03   -2.89856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47548e+03    1.04249e+05    2.79375e+05   -1.71536e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20170e+04   -1.73065e+06    3.48012e+05   -1.38264e+06   -1.14742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.11113e+02    2.29431e+01    3.38611e-06

           Step           Time
       36205000    72410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75499e+03    1.84592e+04    1.25087e+04    1.14055e+03   -2.97200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45796e+03    1.04290e+05    2.79221e+05   -1.71567e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20836e+04   -1.72788e+06    3.49853e+05   -1.37803e+06   -1.14739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13979e+02   -2.11189e+02   -3.53876e+01    3.61133e-06

           Step           Time
       36210000    72420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42641e+03    1.84335e+04    1.25349e+04    1.13612e+03   -2.99559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44670e+03    1.04170e+05    2.79548e+05   -1.71545e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22114e+04   -1.73002e+06    3.47745e+05   -1.38228e+06   -1.14738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.11135e+02   -1.80424e-01    3.43816e-06

           Step           Time
       36215000    72430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24188e+03    1.84254e+04    1.25026e+04    1.15246e+03   -2.98785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46321e+03    1.04236e+05    2.81021e+05   -1.72284e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21109e+04   -1.73211e+06    3.49513e+05   -1.38259e+06   -1.14734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.12955e+02    1.34667e+02    3.61220e-06

           Step           Time
       36220000    72440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39827e+03    1.84564e+04    1.23997e+04    1.09619e+03   -3.00671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40434e+03    1.04482e+05    2.78543e+05   -1.72243e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20179e+04   -1.73098e+06    3.47989e+05   -1.38299e+06   -1.14734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.12855e+02    8.83204e+00    3.48730e-06

           Step           Time
       36225000    72450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48625e+03    1.78413e+04    1.25399e+04    1.06818e+03   -2.83850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45948e+03    1.05075e+05    2.78139e+05   -1.71859e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19950e+04   -1.73298e+06    3.47954e+05   -1.38502e+06   -1.14732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.11908e+02   -6.73470e+01    3.33683e-06

           Step           Time
       36230000    72460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48055e+03    1.84956e+04    1.24145e+04    1.10145e+03   -2.97523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49641e+03    1.04528e+05    2.76456e+05   -1.71726e+04   -2.14402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20266e+04   -1.72717e+06    3.49123e+05   -1.37805e+06   -1.14727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11581e+02   -4.74925e+01    3.45764e-06

           Step           Time
       36235000    72470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54881e+03    1.86428e+04    1.25326e+04    1.14803e+03   -3.00324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50336e+03    1.04119e+05    2.79412e+05   -1.71610e+04   -2.15221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21677e+04   -1.73230e+06    3.47798e+05   -1.38450e+06   -1.14724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.11296e+02    2.15034e+01    3.42461e-06

           Step           Time
       36240000    72480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74740e+03    1.86896e+04    1.26925e+04    1.09131e+03   -2.97029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65084e+03    1.03853e+05    2.79315e+05   -1.71296e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.72721e+06    3.49990e+05   -1.37722e+06   -1.14719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.10524e+02    1.43991e+01    3.44190e-06

           Step           Time
       36245000    72490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56970e+03    1.86458e+04    1.23489e+04    1.12028e+03   -2.86161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46170e+03    1.03958e+05    2.77243e+05   -1.71379e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21329e+04   -1.72928e+06    3.49489e+05   -1.37979e+06   -1.14717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.10728e+02   -9.42330e+01    3.49959e-06

           Step           Time
       36250000    72500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70317e+03    1.83751e+04    1.24098e+04    1.14235e+03   -3.12655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56247e+03    1.03871e+05    2.80322e+05   -1.71554e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22975e+04   -1.72960e+06    3.48801e+05   -1.38080e+06   -1.14713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11158e+02    5.84128e+01    3.41548e-06

           Step           Time
       36255000    72510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49903e+03    1.82639e+04    1.25321e+04    1.03777e+03   -3.04833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43583e+03    1.03631e+05    2.79386e+05   -1.72057e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20632e+04   -1.73234e+06    3.47745e+05   -1.38459e+06   -1.14713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12087e+02   -2.12396e+02   -2.57004e+01    3.37878e-06

           Step           Time
       36260000    72520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47325e+03    1.81693e+04    1.24468e+04    1.09521e+03   -3.09219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42798e+03    1.03919e+05    2.79565e+05   -1.71884e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19270e+04   -1.73126e+06    3.50619e+05   -1.38064e+06   -1.14713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14667e+02   -2.11970e+02    4.62982e+01    3.61189e-06

           Step           Time
       36265000    72530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36639e+03    1.84343e+04    1.23865e+04    1.13899e+03   -2.83687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55765e+03    1.03747e+05    2.79420e+05   -1.71625e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20237e+04   -1.73181e+06    3.49316e+05   -1.38250e+06   -1.14709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11331e+02   -1.61623e+01    3.38068e-06

           Step           Time
       36270000    72540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60753e+03    1.79099e+04    1.24959e+04    1.12164e+03   -2.98931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55389e+03    1.03990e+05    2.78690e+05   -1.71580e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18974e+04   -1.73036e+06    3.47250e+05   -1.38311e+06   -1.14706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11643e+02   -2.11220e+02   -6.64223e+01    3.58665e-06

           Step           Time
       36275000    72550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87064e+03    1.86331e+04    1.25978e+04    1.12969e+03   -3.03927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37311e+03    1.03431e+05    2.77881e+05   -1.71523e+04   -2.14585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21065e+04   -1.72802e+06    3.51337e+05   -1.37668e+06   -1.14704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15312e+02   -2.11080e+02   -8.88640e+01    3.41475e-06

           Step           Time
       36280000    72560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40844e+03    1.83069e+04    1.25619e+04    1.11640e+03   -3.10405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57700e+03    1.03805e+05    2.79880e+05   -1.72174e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21135e+04   -1.73018e+06    3.49908e+05   -1.38027e+06   -1.14698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14029e+02   -2.12683e+02    9.33536e+01    3.55185e-06

           Step           Time
       36285000    72570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64110e+03    1.82324e+04    1.25962e+04    1.07227e+03   -3.03357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46374e+03    1.04059e+05    2.79849e+05   -1.71398e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22687e+04   -1.72754e+06    3.51150e+05   -1.37639e+06   -1.14696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15143e+02   -2.10774e+02    5.51744e+01    3.54580e-06

           Step           Time
       36290000    72580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61197e+03    1.81473e+04    1.26007e+04    1.14599e+03   -3.01492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56305e+03    1.04479e+05    2.78862e+05   -1.71491e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21040e+04   -1.72797e+06    3.49152e+05   -1.37882e+06   -1.14686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.11002e+02    6.15853e+01    3.55375e-06

           Step           Time
       36295000    72590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61037e+03    1.80037e+04    1.24662e+04    1.17123e+03   -2.91313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51277e+03    1.04549e+05    2.78811e+05   -1.71448e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19216e+04   -1.72916e+06    3.47608e+05   -1.38155e+06   -1.14683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.10897e+02   -2.76959e+01    3.48062e-06

           Step           Time
       36300000    72600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70324e+03    1.80356e+04    1.24207e+04    1.17681e+03   -3.03906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42881e+03    1.04368e+05    2.79065e+05   -1.71520e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22183e+04   -1.72867e+06    3.48615e+05   -1.38005e+06   -1.14683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11074e+02   -1.06995e+01    3.66571e-06

           Step           Time
       36305000    72610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56143e+03    1.85774e+04    1.22433e+04    1.11807e+03   -2.97892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53476e+03    1.04001e+05    2.80365e+05   -1.71409e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21925e+04   -1.73048e+06    3.49380e+05   -1.38110e+06   -1.14675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.10800e+02    3.36929e+01    3.43761e-06

           Step           Time
       36310000    72620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76783e+03    1.87439e+04    1.25484e+04    1.05505e+03   -2.97873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37484e+03    1.03799e+05    2.79395e+05   -1.71714e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20067e+04   -1.72987e+06    3.49194e+05   -1.38068e+06   -1.14674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11551e+02   -4.77072e+00    3.29352e-06

           Step           Time
       36315000    72630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35520e+03    1.79301e+04    1.24596e+04    1.12265e+03   -2.88419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63088e+03    1.04243e+05    2.76456e+05   -1.71720e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21011e+04   -1.72981e+06    3.48422e+05   -1.38139e+06   -1.14672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11565e+02   -8.74964e+01    3.55878e-06

           Step           Time
       36320000    72640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80452e+03    1.80047e+04    1.24169e+04    9.94681e+02   -3.00843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48823e+03    1.04049e+05    2.78267e+05   -1.71485e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21841e+04   -1.73050e+06    3.49103e+05   -1.38140e+06   -1.14669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10987e+02   -9.38813e+01    3.47071e-06

           Step           Time
       36325000    72650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45537e+03    1.85499e+04    1.25675e+04    1.08948e+03   -2.87314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50045e+03    1.04191e+05    2.76680e+05   -1.71985e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19246e+04   -1.73122e+06    3.47763e+05   -1.38345e+06   -1.14668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.12218e+02   -6.18799e+01    3.51810e-06

           Step           Time
       36330000    72660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79336e+03    1.85328e+04    1.24038e+04    1.06183e+03   -2.92987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45896e+03    1.04221e+05    2.80056e+05   -1.71917e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21029e+04   -1.72998e+06    3.49203e+05   -1.38078e+06   -1.14662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.12051e+02    3.68497e+01    3.55388e-06

           Step           Time
       36335000    72670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81695e+03    1.83033e+04    1.25006e+04    1.10684e+03   -2.95757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44895e+03    1.03820e+05    2.79471e+05   -1.71711e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21489e+04   -1.72917e+06    3.47896e+05   -1.38128e+06   -1.14657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12223e+02   -2.11545e+02   -1.14019e+01    3.40926e-06

           Step           Time
       36340000    72680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54881e+03    1.81356e+04    1.26176e+04    1.18396e+03   -2.96545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52743e+03    1.04156e+05    2.77424e+05   -1.71770e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21307e+04   -1.72917e+06    3.48490e+05   -1.38068e+06   -1.14656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11688e+02   -1.54567e+01    3.48252e-06

           Step           Time
       36345000    72690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48084e+03    1.83438e+04    1.24953e+04    1.13863e+03   -3.02680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43730e+03    1.03676e+05    2.80243e+05   -1.71585e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20717e+04   -1.73168e+06    3.48903e+05   -1.38278e+06   -1.14652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11233e+02    3.20516e+01    3.70878e-06

           Step           Time
       36350000    72700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67752e+03    1.81652e+04    1.24262e+04    1.08697e+03   -2.88893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47682e+03    1.03807e+05    2.78583e+05   -1.71700e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18753e+04   -1.72951e+06    3.48953e+05   -1.38056e+06   -1.14647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.11516e+02    3.23529e+01    3.55170e-06

           Step           Time
       36355000    72710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81328e+03    1.83755e+04    1.25448e+04    1.11956e+03   -2.96485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54271e+03    1.03761e+05    2.79359e+05   -1.71794e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23700e+04   -1.73022e+06    3.49952e+05   -1.38027e+06   -1.14640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14069e+02   -2.11747e+02   -5.51286e+00    3.46225e-06

           Step           Time
       36360000    72720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65320e+03    1.82326e+04    1.24109e+04    1.07469e+03   -2.99427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50947e+03    1.03872e+05    2.80048e+05   -1.71963e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21266e+04   -1.73199e+06    3.49847e+05   -1.38214e+06   -1.14647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.12163e+02    1.14678e+00    3.50527e-06

           Step           Time
       36365000    72730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65507e+03    1.82974e+04    1.25865e+04    1.09701e+03   -2.94269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44457e+03    1.03880e+05    2.79145e+05   -1.71471e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21295e+04   -1.73120e+06    3.49470e+05   -1.38173e+06   -1.14641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.10953e+02   -5.41192e+01    3.64793e-06

           Step           Time
       36370000    72740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36647e+03    1.83221e+04    1.24442e+04    1.12389e+03   -2.97468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56025e+03    1.04131e+05    2.78321e+05   -1.71694e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21610e+04   -1.72971e+06    3.49640e+05   -1.38007e+06   -1.14639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.11501e+02    2.46265e+01    3.54467e-06

           Step           Time
       36375000    72750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62930e+03    1.79737e+04    1.26627e+04    1.10224e+03   -2.97053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43213e+03    1.04246e+05    2.78820e+05   -1.71612e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21475e+04   -1.73045e+06    3.48955e+05   -1.38150e+06   -1.14630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.11299e+02   -3.23116e+01    3.44557e-06

           Step           Time
       36380000    72760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60682e+03    1.85367e+04    1.22450e+04    1.09799e+03   -2.77194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51239e+03    1.03996e+05    2.79203e+05   -1.72072e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20926e+04   -1.73212e+06    3.48274e+05   -1.38385e+06   -1.14629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.12432e+02   -3.05068e+01    3.48206e-06

           Step           Time
       36385000    72770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83252e+03    1.81874e+04    1.24938e+04    1.02644e+03   -2.99313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45148e+03    1.03882e+05    2.80349e+05   -1.71397e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20583e+04   -1.73033e+06    3.49037e+05   -1.38129e+06   -1.14629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.10772e+02   -2.98031e+01    3.57451e-06

           Step           Time
       36390000    72780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52558e+03    1.82419e+04    1.26259e+04    1.05174e+03   -3.04295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50795e+03    1.04334e+05    2.78921e+05   -1.71814e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20974e+04   -1.73097e+06    3.48708e+05   -1.38226e+06   -1.14628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11798e+02    8.41758e+00    3.48114e-06

           Step           Time
       36395000    72790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55457e+03    1.82028e+04    1.23589e+04    1.10883e+03   -2.93675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48514e+03    1.04185e+05    2.75498e+05   -1.71425e+04   -2.14482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21098e+04   -1.72940e+06    3.47152e+05   -1.38224e+06   -1.14627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11556e+02   -2.10841e+02   -1.84007e+02    3.27955e-06

           Step           Time
       36400000    72800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67096e+03    1.84214e+04    1.24954e+04    1.12342e+03   -2.85090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46516e+03    1.03877e+05    2.76904e+05   -1.71272e+04   -2.14435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21218e+04   -1.72725e+06    3.49760e+05   -1.37749e+06   -1.14623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.10465e+02   -9.90740e+01    3.39971e-06

           Step           Time
       36405000    72810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29368e+03    1.80876e+04    1.25428e+04    1.18080e+03   -2.88909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47643e+03    1.04320e+05    2.81337e+05   -1.71812e+04   -2.15224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20438e+04   -1.73103e+06    3.46981e+05   -1.38405e+06   -1.14618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11402e+02   -2.11793e+02    1.11284e+02    3.36339e-06

           Step           Time
       36410000    72820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38845e+03    1.83495e+04    1.24036e+04    1.04986e+03   -2.94974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57819e+03    1.04286e+05    2.76273e+05   -1.71431e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20661e+04   -1.73164e+06    3.47860e+05   -1.38378e+06   -1.14616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.10855e+02   -1.00174e+02    3.48039e-06

           Step           Time
       36415000    72830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67898e+03    1.84575e+04    1.25194e+04    1.09835e+03   -2.94050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44434e+03    1.03730e+05    2.79182e+05   -1.71492e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21642e+04   -1.72892e+06    3.47903e+05   -1.38102e+06   -1.14613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11005e+02   -5.01156e+01    3.51931e-06

           Step           Time
       36420000    72840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40300e+03    1.79787e+04    1.24752e+04    1.11327e+03   -3.02610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69947e+03    1.04089e+05    2.78337e+05   -1.71686e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21753e+04   -1.73020e+06    3.47728e+05   -1.38248e+06   -1.14607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.11481e+02    2.94003e+01    3.27828e-06

           Step           Time
       36425000    72850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39006e+03    1.82022e+04    1.24308e+04    1.09593e+03   -3.00327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55430e+03    1.03907e+05    2.78666e+05   -1.71551e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21552e+04   -1.73011e+06    3.48039e+05   -1.38207e+06   -1.14606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.11150e+02   -8.92690e+00    3.48975e-06

           Step           Time
       36430000    72860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50902e+03    1.82291e+04    1.26139e+04    1.09270e+03   -3.03704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36578e+03    1.04025e+05    2.82475e+05   -1.71122e+04   -2.15489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20982e+04   -1.73263e+06    3.49409e+05   -1.38322e+06   -1.14607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.10096e+02   -2.86808e+01    3.46277e-06

           Step           Time
       36435000    72870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80558e+03    1.81199e+04    1.24608e+04    1.13749e+03   -2.95260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57951e+03    1.04038e+05    2.82811e+05   -1.71455e+04   -2.15417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20704e+04   -1.73125e+06    3.48572e+05   -1.38268e+06   -1.14596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10914e+02    1.45420e+02    3.42380e-06

           Step           Time
       36440000    72880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65598e+03    1.83623e+04    1.25636e+04    1.12344e+03   -2.89410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45297e+03    1.04179e+05    2.79860e+05   -1.71639e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19612e+04   -1.72945e+06    3.49453e+05   -1.38000e+06   -1.14599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11368e+02   -4.93368e+00    3.43436e-06

           Step           Time
       36445000    72890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62122e+03    1.84054e+04    1.25072e+04    1.02893e+03   -3.04203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52227e+03    1.03951e+05    2.79667e+05   -1.71493e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20513e+04   -1.72989e+06    3.47074e+05   -1.38282e+06   -1.14593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11486e+02   -2.11008e+02   -8.52308e+00    3.64131e-06

Writing checkpoint, step 36447600 at Thu Dec 14 04:59:24 2023


           Step           Time
       36450000    72900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66008e+03    1.85065e+04    1.26222e+04    1.18592e+03   -2.97774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49509e+03    1.03743e+05    2.78245e+05   -1.71664e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19990e+04   -1.72866e+06    3.50064e+05   -1.37859e+06   -1.14590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14168e+02   -2.11427e+02   -6.09979e+00    3.47712e-06

           Step           Time
       36455000    72910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43852e+03    1.84284e+04    1.23939e+04    1.05626e+03   -2.86282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36428e+03    1.04151e+05    2.78238e+05   -1.71480e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20078e+04   -1.73030e+06    3.47048e+05   -1.38325e+06   -1.14588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11462e+02   -2.10975e+02   -8.54561e+01    3.47620e-06

           Step           Time
       36460000    72920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61572e+03    1.81955e+04    1.24346e+04    1.08276e+03   -2.87467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56556e+03    1.04216e+05    2.78621e+05   -1.71332e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21637e+04   -1.72919e+06    3.48242e+05   -1.38095e+06   -1.14587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.10612e+02   -6.80984e+00    3.49919e-06

           Step           Time
       36465000    72930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40295e+03    1.81525e+04    1.21779e+04    1.09132e+03   -2.94393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44684e+03    1.04526e+05    2.78920e+05   -1.71368e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19844e+04   -1.73193e+06    3.46693e+05   -1.38524e+06   -1.14584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11143e+02   -2.10701e+02   -7.16641e+01    3.43395e-06

           Step           Time
       36470000    72940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55499e+03    1.84704e+04    1.24859e+04    1.09177e+03   -3.01009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48750e+03    1.04231e+05    2.81318e+05   -1.71858e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20363e+04   -1.72903e+06    3.46773e+05   -1.38226e+06   -1.14578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11215e+02   -2.11906e+02    4.67686e+01    3.49380e-06

           Step           Time
       36475000    72950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49412e+03    1.79988e+04    1.26160e+04    1.16522e+03   -2.96961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42963e+03    1.04214e+05    2.77835e+05   -1.71407e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20675e+04   -1.72888e+06    3.48166e+05   -1.38072e+06   -1.14580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.10795e+02   -4.25314e+01    3.58163e-06

           Step           Time
       36480000    72960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57351e+03    1.86643e+04    1.23741e+04    1.16751e+03   -2.99784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36196e+03    1.03896e+05    2.78406e+05   -1.71416e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21435e+04   -1.72898e+06    3.48220e+05   -1.38076e+06   -1.14573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.10819e+02   -7.05841e+01    3.52578e-06

           Step           Time
       36485000    72970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57050e+03    1.83890e+04    1.24679e+04    9.89066e+02   -3.02439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43899e+03    1.04060e+05    2.80056e+05   -1.71424e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21785e+04   -1.72970e+06    3.49403e+05   -1.38029e+06   -1.14573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.10837e+02    1.40005e+01    3.67185e-06

           Step           Time
       36490000    72980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52944e+03    1.79025e+04    1.23158e+04    1.07789e+03   -2.99668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41691e+03    1.04319e+05    2.78807e+05   -1.72025e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20525e+04   -1.73054e+06    3.46891e+05   -1.38365e+06   -1.14568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11322e+02   -2.12317e+02   -4.89432e+01    3.62195e-06

           Step           Time
       36495000    72990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43257e+03    1.84609e+04    1.23964e+04    9.82966e+02   -3.03970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55955e+03    1.04227e+05    2.79534e+05   -1.71031e+04   -2.15175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22290e+04   -1.73207e+06    3.47851e+05   -1.38422e+06   -1.14565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.09873e+02   -3.28943e+01    3.54781e-06

           Step           Time
       36500000    73000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21623e+03    1.84701e+04    1.24234e+04    1.13788e+03   -2.96218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51942e+03    1.04690e+05    2.79807e+05   -1.71600e+04   -2.15240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20892e+04   -1.73217e+06    3.48518e+05   -1.38365e+06   -1.14561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11270e+02    7.59606e+00    3.49306e-06

           Step           Time
       36505000    73010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63045e+03    1.83598e+04    1.25667e+04    1.14858e+03   -2.94019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45280e+03    1.04723e+05    2.77570e+05   -1.71375e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21455e+04   -1.72942e+06    3.47377e+05   -1.38204e+06   -1.14553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11757e+02   -2.10717e+02   -1.06831e+02    3.45205e-06

           Step           Time
       36510000    73020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43765e+03    1.83165e+04    1.24653e+04    1.17002e+03   -2.90929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62344e+03    1.04591e+05    2.79952e+05   -1.72095e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21453e+04   -1.72968e+06    3.49412e+05   -1.38027e+06   -1.14550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.12489e+02    7.39579e+01    3.64841e-06

           Step           Time
       36515000    73030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39050e+03    1.84064e+04    1.25443e+04    1.17225e+03   -2.94172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41686e+03    1.04260e+05    2.80049e+05   -1.71753e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20032e+04   -1.72824e+06    3.49852e+05   -1.37838e+06   -1.14552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13979e+02   -2.11646e+02    4.33660e+01    3.54249e-06

           Step           Time
       36520000    73040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32139e+03    1.84060e+04    1.23950e+04    1.07868e+03   -2.91664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59798e+03    1.04606e+05    2.78976e+05   -1.71723e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.72792e+06    3.48300e+05   -1.37962e+06   -1.14548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.11574e+02    9.03431e+01    3.51176e-06

           Step           Time
       36525000    73050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49936e+03    1.81386e+04    1.26231e+04    1.13580e+03   -2.98279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47930e+03    1.04344e+05    2.79315e+05   -1.71334e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.72997e+06    3.48058e+05   -1.38191e+06   -1.14541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.10617e+02    5.84868e+00    3.56558e-06

           Step           Time
       36530000    73060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67928e+03    1.83195e+04    1.25079e+04    1.12948e+03   -2.98957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40958e+03    1.04278e+05    2.81673e+05   -1.72128e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20255e+04   -1.73017e+06    3.51082e+05   -1.37909e+06   -1.14542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15082e+02   -2.12572e+02    1.49634e+02    3.53386e-06

           Step           Time
       36535000    73070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55537e+03    1.82538e+04    1.25513e+04    1.00199e+03   -2.92355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48594e+03    1.04489e+05    2.77440e+05   -1.71424e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21209e+04   -1.72943e+06    3.49556e+05   -1.37987e+06   -1.14539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.10837e+02   -8.13198e+01    3.83919e-06

           Step           Time
       36540000    73080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20994e+03    1.79279e+04    1.27679e+04    1.13921e+03   -2.97905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54534e+03    1.04905e+05    2.80677e+05   -1.72048e+04   -2.15368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20147e+04   -1.73267e+06    3.50238e+05   -1.38244e+06   -1.14538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14325e+02   -2.12374e+02    1.02601e+02    3.61104e-06

           Step           Time
       36545000    73090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33842e+03    1.82566e+04    1.25591e+04    1.14233e+03   -2.92127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50032e+03    1.04470e+05    2.78720e+05   -1.71819e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21366e+04   -1.72777e+06    3.49846e+05   -1.37792e+06   -1.14533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13973e+02   -2.11810e+02    7.54815e+01    3.70249e-06

           Step           Time
       36550000    73100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47297e+03    1.80311e+04    1.24533e+04    1.02073e+03   -2.95532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62711e+03    1.04257e+05    2.82159e+05   -1.71635e+04   -2.15453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19723e+04   -1.73265e+06    3.50660e+05   -1.38199e+06   -1.14529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14704e+02   -2.11356e+02    8.94747e+01    3.58715e-06

           Step           Time
       36555000    73110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57658e+03    1.82546e+04    1.23680e+04    1.05839e+03   -2.95242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45128e+03    1.04054e+05    2.77684e+05   -1.71029e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21070e+04   -1.72938e+06    3.47966e+05   -1.38142e+06   -1.14524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.09868e+02   -1.32096e+02    3.50739e-06

           Step           Time
       36560000    73120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78053e+03    1.83758e+04    1.24547e+04    1.09161e+03   -2.96613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52627e+03    1.03859e+05    2.79958e+05   -1.71942e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22051e+04   -1.72929e+06    3.50596e+05   -1.37869e+06   -1.14522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14646e+02   -2.12112e+02    4.57456e+01    3.66688e-06

           Step           Time
       36565000    73130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77509e+03    1.85160e+04    1.25459e+04    1.11453e+03   -3.01651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46596e+03    1.03743e+05    2.76234e+05   -1.71632e+04   -2.14284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22833e+04   -1.72634e+06    3.48096e+05   -1.37824e+06   -1.14517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.11348e+02   -1.03657e+02    3.66986e-06

           Step           Time
       36570000    73140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75316e+03    1.82044e+04    1.24546e+04    1.05842e+03   -2.90859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58110e+03    1.04020e+05    2.77578e+05   -1.71532e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19157e+04   -1.73138e+06    3.46883e+05   -1.38450e+06   -1.14515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11314e+02   -2.11104e+02   -7.30135e+01    3.51550e-06

           Step           Time
       36575000    73150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41121e+03    1.81092e+04    1.25833e+04    1.05818e+03   -2.90841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62082e+03    1.04325e+05    2.79539e+05   -1.71416e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22234e+04   -1.72964e+06    3.49466e+05   -1.38017e+06   -1.14512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.10817e+02    1.93208e+01    3.55742e-06

           Step           Time
       36580000    73160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52018e+03    1.85256e+04    1.25445e+04    1.07235e+03   -2.87877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53907e+03    1.04132e+05    2.78698e+05   -1.72132e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21074e+04   -1.73081e+06    3.48732e+05   -1.38207e+06   -1.14511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.12580e+02    7.56998e+00    3.62782e-06

           Step           Time
       36585000    73170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60659e+03    1.79388e+04    1.24724e+04    1.12301e+03   -2.95174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53234e+03    1.03670e+05    2.76703e+05   -1.71572e+04   -2.14522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22040e+04   -1.72908e+06    3.48429e+05   -1.38065e+06   -1.14509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11202e+02   -6.76141e+01    3.67820e-06

           Step           Time
       36590000    73180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54894e+03    1.85286e+04    1.25813e+04    1.10967e+03   -2.85790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57238e+03    1.04170e+05    2.79497e+05   -1.71439e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21104e+04   -1.72896e+06    3.48545e+05   -1.38041e+06   -1.14505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10876e+02    5.70668e+01    3.56635e-06

           Step           Time
       36595000    73190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52789e+03    1.83011e+04    1.24266e+04    1.13192e+03   -2.96356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56358e+03    1.04151e+05    2.78920e+05   -1.71588e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20888e+04   -1.72883e+06    3.47945e+05   -1.38088e+06   -1.14500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.11241e+02   -1.15860e+01    3.58056e-06

           Step           Time
       36600000    73200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47796e+03    1.83912e+04    1.26721e+04    1.08722e+03   -2.98049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57336e+03    1.03423e+05    2.77321e+05   -1.71791e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20117e+04   -1.73096e+06    3.48740e+05   -1.38222e+06   -1.14498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11741e+02   -8.20454e+01    3.53325e-06

           Step           Time
       36605000    73210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63992e+03    1.83685e+04    1.25788e+04    1.14213e+03   -2.99590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47913e+03    1.03810e+05    2.78731e+05   -1.71820e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19614e+04   -1.73066e+06    3.48738e+05   -1.38193e+06   -1.14493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11811e+02   -2.08460e+01    3.53372e-06

           Step           Time
       36610000    73220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48131e+03    1.84021e+04    1.23994e+04    1.05170e+03   -2.91677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54687e+03    1.04028e+05    2.80190e+05   -1.71672e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20079e+04   -1.73103e+06    3.50205e+05   -1.38083e+06   -1.14495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14296e+02   -2.11447e+02    7.08864e+01    3.68344e-06

           Step           Time
       36615000    73230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48495e+03    1.81045e+04    1.25577e+04    1.02407e+03   -2.99146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46295e+03    1.04266e+05    2.79307e+05   -1.71994e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.73139e+06    3.48196e+05   -1.38320e+06   -1.14491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.12241e+02   -1.19958e+01    3.76300e-06

           Step           Time
       36620000    73240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70152e+03    1.82272e+04    1.24930e+04    1.08767e+03   -2.85904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51315e+03    1.04129e+05    2.80647e+05   -1.71118e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22467e+04   -1.72981e+06    3.47739e+05   -1.38207e+06   -1.14482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12082e+02   -2.10087e+02   -3.15451e+01    3.50668e-06

           Step           Time
       36625000    73250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32542e+03    1.81802e+04    1.24527e+04    1.07524e+03   -2.86670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49695e+03    1.04208e+05    2.80795e+05   -1.71508e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20771e+04   -1.73077e+06    3.47998e+05   -1.38278e+06   -1.14481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.11044e+02   -5.37309e-01    3.77245e-06

           Step           Time
       36630000    73260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32740e+03    1.81574e+04    1.24192e+04    1.07243e+03   -2.99189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56075e+03    1.03973e+05    2.77776e+05   -1.71689e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20781e+04   -1.73068e+06    3.48355e+05   -1.38233e+06   -1.14479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11490e+02    2.47034e+01    3.53260e-06

           Step           Time
       36635000    73270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60002e+03    1.83017e+04    1.24093e+04    1.06320e+03   -2.91914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51412e+03    1.03986e+05    2.81733e+05   -1.71744e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22295e+04   -1.73026e+06    3.49731e+05   -1.38053e+06   -1.14476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.11624e+02    6.06620e+01    3.65684e-06

           Step           Time
       36640000    73280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51944e+03    1.83302e+04    1.25358e+04    9.85739e+02   -2.78161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61184e+03    1.04240e+05    2.78246e+05   -1.71339e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20567e+04   -1.72910e+06    3.49410e+05   -1.37969e+06   -1.14474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.10630e+02   -8.16019e+01    3.55698e-06

           Step           Time
       36645000    73290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82833e+03    1.84860e+04    1.23907e+04    1.16067e+03   -2.97669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51213e+03    1.03828e+05    2.79429e+05   -1.71500e+04   -2.14580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.72624e+06    3.49378e+05   -1.37686e+06   -1.14470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11024e+02    6.25601e+01    3.61430e-06

           Step           Time
       36650000    73300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87895e+03    1.82431e+04    1.24141e+04    1.06256e+03   -2.96478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50106e+03    1.04051e+05    2.80238e+05   -1.71480e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21180e+04   -1.72975e+06    3.49212e+05   -1.38054e+06   -1.14465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10976e+02   -4.11150e+01    3.68729e-06

           Step           Time
       36655000    73310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48016e+03    1.82526e+04    1.24276e+04    1.08588e+03   -2.97126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60658e+03    1.03768e+05    2.78594e+05   -1.71374e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21114e+04   -1.72968e+06    3.48391e+05   -1.38129e+06   -1.14464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10714e+02   -2.37899e+01    3.72157e-06

           Step           Time
       36660000    73320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75905e+03    1.82495e+04    1.24868e+04    1.08672e+03   -2.93750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45996e+03    1.04343e+05    2.78819e+05   -1.72020e+04   -2.14731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19745e+04   -1.72828e+06    3.48517e+05   -1.37976e+06   -1.14456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.12305e+02    2.96958e+01    3.52508e-06

           Step           Time
       36665000    73330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35243e+03    1.82421e+04    1.24758e+04    1.05363e+03   -2.98444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58733e+03    1.03842e+05    2.78498e+05   -1.71464e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20972e+04   -1.73187e+06    3.51434e+05   -1.38043e+06   -1.14460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15399e+02   -2.10935e+02    7.07054e+00    3.76245e-06

           Step           Time
       36670000    73340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73564e+03    1.83061e+04    1.24085e+04    1.06910e+03   -2.93522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48330e+03    1.04038e+05    2.79256e+05   -1.72071e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21089e+04   -1.72917e+06    3.49521e+05   -1.37965e+06   -1.14451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.12430e+02    1.15847e+02    3.65116e-06

           Step           Time
       36675000    73350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69334e+03    1.78529e+04    1.23916e+04    1.13044e+03   -2.87161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52096e+03    1.04213e+05    2.77050e+05   -1.71327e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21635e+04   -1.72930e+06    3.48303e+05   -1.38100e+06   -1.14451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.10600e+02   -1.10779e+02    3.48890e-06

           Step           Time
       36680000    73360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56898e+03    1.80857e+04    1.25360e+04    1.11869e+03   -2.98023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43154e+03    1.03939e+05    2.79703e+05   -1.71529e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20878e+04   -1.73007e+06    3.48680e+05   -1.38139e+06   -1.14447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11096e+02    3.79335e+01    3.64068e-06

           Step           Time
       36685000    73370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54574e+03    1.85277e+04    1.23376e+04    1.14587e+03   -2.80665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52984e+03    1.04112e+05    2.78451e+05   -1.71848e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18660e+04   -1.72869e+06    3.50499e+05   -1.37819e+06   -1.14444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14559e+02   -2.11881e+02    1.77492e+01    3.80113e-06

           Step           Time
       36690000    73380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53493e+03    1.80672e+04    1.21891e+04    1.05251e+03   -2.84752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51839e+03    1.04033e+05    2.81438e+05   -1.71536e+04   -2.15244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20549e+04   -1.73155e+06    3.46642e+05   -1.38491e+06   -1.14440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.11112e+02    6.63489e+00    3.63502e-06

           Step           Time
       36695000    73390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67906e+03    1.78903e+04    1.25208e+04    1.01328e+03   -2.87630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60197e+03    1.04288e+05    2.76506e+05   -1.71865e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20991e+04   -1.73037e+06    3.50836e+05   -1.37954e+06   -1.14438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14862e+02   -2.11922e+02   -4.37106e+01    3.64271e-06

           Step           Time
       36700000    73400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56796e+03    1.85826e+04    1.25062e+04    1.07081e+03   -3.01197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48099e+03    1.04391e+05    2.80472e+05   -1.71495e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20898e+04   -1.72852e+06    3.48996e+05   -1.37952e+06   -1.14433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11012e+02    6.81851e+01    3.71981e-06

           Step           Time
       36705000    73410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52996e+03    1.81384e+04    1.24758e+04    1.00590e+03   -2.88062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54445e+03    1.04593e+05    2.76871e+05   -1.71175e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21031e+04   -1.72913e+06    3.48645e+05   -1.38049e+06   -1.14431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10226e+02   -1.22823e+02    3.64551e-06

           Step           Time
       36710000    73420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59608e+03    1.84390e+04    1.24878e+04    1.13627e+03   -2.89752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45096e+03    1.04188e+05    2.77997e+05   -1.72040e+04   -2.14620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21008e+04   -1.72791e+06    3.48455e+05   -1.37945e+06   -1.14427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.12354e+02   -5.58098e+01    3.56038e-06

           Step           Time
       36715000    73430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54433e+03    1.84033e+04    1.23591e+04    1.06724e+03   -2.92957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49464e+03    1.03756e+05    2.78520e+05   -1.71552e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20329e+04   -1.72931e+06    3.50076e+05   -1.37923e+06   -1.14425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14180e+02   -2.11153e+02    2.79468e+01    3.70508e-06

           Step           Time
       36720000    73440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50378e+03    1.82747e+04    1.22838e+04    1.12846e+03   -2.90243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54632e+03    1.04497e+05    2.79547e+05   -1.71840e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21783e+04   -1.72891e+06    3.48741e+05   -1.38017e+06   -1.14425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11862e+02    1.05482e+02    3.71938e-06

           Step           Time
       36725000    73450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57676e+03    1.84933e+04    1.24849e+04    1.07545e+03   -3.05036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59850e+03    1.04043e+05    2.80875e+05   -1.72121e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20737e+04   -1.73061e+06    3.49272e+05   -1.38133e+06   -1.14417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.12552e+02    1.05293e+02    3.63429e-06

           Step           Time
       36730000    73460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56500e+03    1.84585e+04    1.25682e+04    9.52321e+02   -2.93987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55578e+03    1.04251e+05    2.77409e+05   -1.71373e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.72951e+06    3.48577e+05   -1.38093e+06   -1.14421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.10713e+02   -5.57669e+01    3.51271e-06

           Step           Time
       36735000    73470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64471e+03    1.81781e+04    1.26777e+04    1.09783e+03   -3.01244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45387e+03    1.04124e+05    2.79573e+05   -1.71757e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20911e+04   -1.73114e+06    3.48328e+05   -1.38281e+06   -1.14418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11656e+02   -2.27546e+01    3.62944e-06

           Step           Time
       36740000    73480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50949e+03    1.81325e+04    1.24810e+04    1.10769e+03   -3.04654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48335e+03    1.03826e+05    2.78149e+05   -1.71540e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19662e+04   -1.73182e+06    3.47336e+05   -1.38448e+06   -1.14419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11721e+02   -2.11123e+02   -9.29598e+01    3.74452e-06

           Step           Time
       36745000    73490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64486e+03    1.85539e+04    1.26295e+04    1.07368e+03   -2.87077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48394e+03    1.03714e+05    2.78375e+05   -1.71436e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21286e+04   -1.72834e+06    3.49768e+05   -1.37858e+06   -1.14414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13904e+02   -2.10866e+02    1.49619e+01    3.60425e-06

           Step           Time
       36750000    73500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63545e+03    1.82982e+04    1.24385e+04    1.07010e+03   -3.07968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41130e+03    1.04533e+05    2.78605e+05   -1.71707e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20060e+04   -1.73034e+06    3.46627e+05   -1.38371e+06   -1.14412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11084e+02   -2.11533e+02   -5.59895e+00    3.72433e-06

           Step           Time
       36755000    73510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63871e+03    1.84233e+04    1.24980e+04    1.07744e+03   -2.95256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56054e+03    1.03959e+05    2.81237e+05   -1.71642e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19867e+04   -1.73070e+06    3.50525e+05   -1.38018e+06   -1.14411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14582e+02   -2.11374e+02    1.19238e+02    3.53714e-06

           Step           Time
       36760000    73520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55443e+03    1.84049e+04    1.23422e+04    1.13314e+03   -2.95120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64269e+03    1.04362e+05    2.77336e+05   -1.71110e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21865e+04   -1.72971e+06    3.49004e+05   -1.38071e+06   -1.14406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.10067e+02   -1.19040e+02    3.71058e-06

           Step           Time
       36765000    73530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46417e+03    1.80430e+04    1.23118e+04    1.10891e+03   -2.91315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48157e+03    1.04670e+05    2.79861e+05   -1.71774e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.73101e+06    3.49161e+05   -1.38185e+06   -1.14400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11698e+02    6.35827e+01    3.75712e-06

           Step           Time
       36770000    73540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57082e+03    1.81459e+04    1.24949e+04    1.07915e+03   -2.88213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47313e+03    1.04347e+05    2.81272e+05   -1.72057e+04   -2.15189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20471e+04   -1.73054e+06    3.49348e+05   -1.38120e+06   -1.14402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.12395e+02    5.02035e+01    3.81584e-06

           Step           Time
       36775000    73550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62080e+03    1.81823e+04    1.24844e+04    1.06966e+03   -2.92393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55508e+03    1.04304e+05    2.80093e+05   -1.71504e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22373e+04   -1.72864e+06    3.48698e+05   -1.37994e+06   -1.14394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11035e+02    6.08021e+01    3.58050e-06

           Step           Time
       36780000    73560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44093e+03    1.86753e+04    1.23005e+04    1.10426e+03   -2.89097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52528e+03    1.04378e+05    2.77284e+05   -1.71824e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20068e+04   -1.73034e+06    3.48763e+05   -1.38157e+06   -1.14391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11822e+02   -9.83620e+00    3.59490e-06

           Step           Time
       36785000    73570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58750e+03    1.85904e+04    1.22919e+04    1.04401e+03   -2.94838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54263e+03    1.04041e+05    2.79806e+05   -1.71739e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21369e+04   -1.72796e+06    3.48747e+05   -1.37921e+06   -1.14389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11612e+02    1.15719e+02    3.88924e-06

           Step           Time
       36790000    73580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49652e+03    1.81853e+04    1.25137e+04    1.08120e+03   -2.86201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57653e+03    1.03930e+05    2.78535e+05   -1.71385e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21814e+04   -1.73048e+06    3.47938e+05   -1.38254e+06   -1.14389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.10742e+02   -4.35146e+01    3.75156e-06

           Step           Time
       36795000    73590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50135e+03    1.81743e+04    1.24804e+04    1.16489e+03   -2.90999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49712e+03    1.04743e+05    2.77826e+05   -1.71586e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21866e+04   -1.73054e+06    3.47459e+05   -1.38308e+06   -1.14381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.11237e+02   -4.24800e+01    3.51777e-06

           Step           Time
       36800000    73600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46181e+03    1.80226e+04    1.24213e+04    1.05333e+03   -2.97283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49751e+03    1.04553e+05    2.78450e+05   -1.71645e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20612e+04   -1.72980e+06    3.46538e+05   -1.38326e+06   -1.14380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11004e+02   -2.11381e+02   -3.36553e+01    3.66514e-06

           Step           Time
       36805000    73610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74394e+03    1.82973e+04    1.23776e+04    1.10203e+03   -2.83654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38028e+03    1.04132e+05    2.80180e+05   -1.72171e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22450e+04   -1.72815e+06    3.48289e+05   -1.37986e+06   -1.14378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.12676e+02    5.14312e+01    3.44105e-06

           Step           Time
       36810000    73620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46083e+03    1.84694e+04    1.23829e+04    1.07136e+03   -2.82615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49339e+03    1.04760e+05    2.77855e+05   -1.71442e+04   -2.14620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22131e+04   -1.72747e+06    3.48908e+05   -1.37856e+06   -1.14376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10883e+02   -3.10466e+01    3.68104e-06

           Step           Time
       36815000    73630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45636e+03    1.83699e+04    1.24250e+04    1.02413e+03   -2.82607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35262e+03    1.04245e+05    2.78513e+05   -1.71522e+04   -2.14766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19993e+04   -1.72925e+06    3.49359e+05   -1.37989e+06   -1.14377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11080e+02   -2.78190e+01    3.84210e-06

           Step           Time
       36820000    73640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55223e+03    1.81531e+04    1.24917e+04    1.15145e+03   -2.86916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47710e+03    1.04656e+05    2.79606e+05   -1.71663e+04   -2.15319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20723e+04   -1.73307e+06    3.48121e+05   -1.38495e+06   -1.14371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.11426e+02   -8.41827e+01    3.67813e-06

           Step           Time
       36825000    73650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81241e+03    1.83343e+04    1.23236e+04    1.04492e+03   -2.97082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38622e+03    1.04437e+05    2.79424e+05   -1.71253e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22430e+04   -1.72958e+06    3.50062e+05   -1.37951e+06   -1.14370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14167e+02   -2.10417e+02   -6.39586e+01    3.59921e-06

           Step           Time
       36830000    73660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72676e+03    1.81914e+04    1.24910e+04    1.09969e+03   -2.96034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36411e+03    1.04320e+05    2.79582e+05   -1.71833e+04   -2.15182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.73207e+06    3.49960e+05   -1.38211e+06   -1.14368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14075e+02   -2.11845e+02   -6.15264e+01    3.68532e-06

           Step           Time
       36835000    73670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58975e+03    1.83928e+04    1.24983e+04    1.07168e+03   -2.90456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54778e+03    1.04346e+05    2.77965e+05   -1.71512e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19592e+04   -1.72903e+06    3.47622e+05   -1.38141e+06   -1.14361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11977e+02   -2.11055e+02   -9.35710e+00    3.57575e-06

           Step           Time
       36840000    73680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86243e+03    1.79889e+04    1.25493e+04    1.08862e+03   -2.93210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39766e+03    1.04039e+05    2.78094e+05   -1.71888e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21634e+04   -1.73138e+06    3.48863e+05   -1.38252e+06   -1.14361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11980e+02   -7.86716e+01    3.70868e-06

           Step           Time
       36845000    73690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46668e+03    1.82713e+04    1.24797e+04    1.15232e+03   -2.91781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50721e+03    1.04237e+05    2.78643e+05   -1.71586e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21280e+04   -1.72804e+06    3.48492e+05   -1.37954e+06   -1.14359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.11236e+02    1.03335e+01    3.60290e-06

           Step           Time
       36850000    73700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52147e+03    1.83117e+04    1.24150e+04    1.11142e+03   -2.85451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46835e+03    1.04130e+05    2.80173e+05   -1.71340e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20093e+04   -1.73074e+06    3.47217e+05   -1.38353e+06   -1.14358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11614e+02   -2.10633e+02    1.25813e+01    3.75776e-06

           Step           Time
       36855000    73710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89693e+03    1.84898e+04    1.24070e+04    1.09985e+03   -2.86364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40282e+03    1.04224e+05    2.77115e+05   -1.71398e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21615e+04   -1.72897e+06    3.50748e+05   -1.37822e+06   -1.14353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14782e+02   -2.10774e+02   -1.33931e+02    3.66391e-06

           Step           Time
       36860000    73720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67659e+03    1.81095e+04    1.25332e+04    1.09314e+03   -2.94342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38239e+03    1.04762e+05    2.77992e+05   -1.71769e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22957e+04   -1.72759e+06    3.48970e+05   -1.37862e+06   -1.14350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11685e+02    3.11376e-01    3.75954e-06

           Step           Time
       36865000    73730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57257e+03    1.78801e+04    1.23204e+04    1.15891e+03   -2.89440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47870e+03    1.04212e+05    2.79395e+05   -1.71668e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21734e+04   -1.72997e+06    3.47968e+05   -1.38200e+06   -1.14353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.11438e+02   -4.35131e+01    3.63239e-06

           Step           Time
       36870000    73740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52998e+03    1.85779e+04    1.24221e+04    1.10392e+03   -2.94811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57757e+03    1.04204e+05    2.77925e+05   -1.71141e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22207e+04   -1.73120e+06    3.50099e+05   -1.38110e+06   -1.14349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14201e+02   -2.10144e+02   -9.18232e+01    3.64597e-06

           Step           Time
       36875000    73750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59409e+03    1.82579e+04    1.25412e+04    9.98015e+02   -2.85730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53324e+03    1.04304e+05    2.78479e+05   -1.71599e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19916e+04   -1.72974e+06    3.49907e+05   -1.37983e+06   -1.14345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14028e+02   -2.11269e+02   -5.87862e+01    3.77356e-06

           Step           Time
       36880000    73760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51674e+03    1.82650e+04    1.22873e+04    1.05272e+03   -2.82771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45691e+03    1.04073e+05    2.77548e+05   -1.72185e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20332e+04   -1.73154e+06    3.49616e+05   -1.38192e+06   -1.14347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.12712e+02   -2.51478e+01    3.70625e-06

           Step           Time
       36885000    73770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45660e+03    1.82135e+04    1.25953e+04    1.12969e+03   -2.89784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46521e+03    1.04558e+05    2.80339e+05   -1.71334e+04   -2.15022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19443e+04   -1.72955e+06    3.48423e+05   -1.38113e+06   -1.14336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.10617e+02   -4.85010e+01    3.62880e-06

           Step           Time
       36890000    73780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45790e+03    1.85227e+04    1.26084e+04    1.08963e+03   -2.94040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48548e+03    1.04527e+05    2.79976e+05   -1.71496e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22405e+04   -1.72736e+06    3.48867e+05   -1.37849e+06   -1.14334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11015e+02    4.80739e+01    3.68220e-06

           Step           Time
       36895000    73790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44455e+03    1.89991e+04    1.24483e+04    1.11718e+03   -2.93187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44164e+03    1.04286e+05    2.79377e+05   -1.71307e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22356e+04   -1.72813e+06    3.49912e+05   -1.37821e+06   -1.14331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14032e+02   -2.10550e+02    4.73948e+01    3.76404e-06

           Step           Time
       36900000    73800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47325e+03    1.81924e+04    1.23469e+04    1.09949e+03   -2.91277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53315e+03    1.04949e+05    2.81235e+05   -1.71771e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21685e+04   -1.72954e+06    3.47108e+05   -1.38243e+06   -1.14327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11516e+02   -2.11692e+02    1.41823e+02    3.71424e-06

           Step           Time
       36905000    73810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64814e+03    1.81610e+04    1.23740e+04    1.10407e+03   -2.97010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45735e+03    1.04488e+05    2.79083e+05   -1.71723e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21106e+04   -1.72970e+06    3.49382e+05   -1.38032e+06   -1.14327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.11573e+02   -5.21626e+01    3.70297e-06

           Step           Time
       36910000    73820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64540e+03    1.80984e+04    1.24543e+04    1.00275e+03   -2.98180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48810e+03    1.03849e+05    2.81304e+05   -1.71647e+04   -2.15472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19025e+04   -1.73412e+06    3.49937e+05   -1.38418e+06   -1.14325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14055e+02   -2.11385e+02    5.45548e+01    3.83090e-06

           Step           Time
       36915000    73830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41978e+03    1.84514e+04    1.23581e+04    1.11177e+03   -2.97929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63964e+03    1.04142e+05    2.79196e+05   -1.71363e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21035e+04   -1.72992e+06    3.47713e+05   -1.38221e+06   -1.14321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.10688e+02   -1.95532e+01    3.64236e-06

           Step           Time
       36920000    73840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45559e+03    1.80657e+04    1.24361e+04    1.07970e+03   -2.91708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53446e+03    1.04560e+05    2.77481e+05   -1.71364e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21707e+04   -1.73176e+06    3.48512e+05   -1.38325e+06   -1.14324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.10691e+02   -7.83931e+01    3.71756e-06

           Step           Time
       36925000    73850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45950e+03    1.83613e+04    1.24849e+04    1.13102e+03   -2.82676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51851e+03    1.04204e+05    2.79021e+05   -1.71696e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20185e+04   -1.73033e+06    3.48551e+05   -1.38178e+06   -1.14312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11507e+02    4.69660e+01    3.62359e-06

           Step           Time
       36930000    73860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44062e+03    1.81573e+04    1.23988e+04    1.11718e+03   -2.92848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60276e+03    1.04102e+05    2.81261e+05   -1.71744e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21655e+04   -1.73080e+06    3.50067e+05   -1.38073e+06   -1.14312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14172e+02   -2.11625e+02    1.07757e+02    3.62846e-06

           Step           Time
       36935000    73870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84495e+03    1.80860e+04    1.24055e+04    1.04975e+03   -2.86377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54841e+03    1.04078e+05    2.77882e+05   -1.71977e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20644e+04   -1.72978e+06    3.50181e+05   -1.37960e+06   -1.14310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14274e+02   -2.12198e+02   -5.86556e+01    3.78679e-06

           Step           Time
       36940000    73880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41654e+03    1.78780e+04    1.24145e+04    1.13566e+03   -2.83803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57550e+03    1.04361e+05    2.78478e+05   -1.71857e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21332e+04   -1.73031e+06    3.49230e+05   -1.38108e+06   -1.14310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11902e+02   -1.40502e+01    3.65911e-06

           Step           Time
       36945000    73890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47677e+03    1.81476e+04    1.25101e+04    1.04487e+03   -2.97362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51891e+03    1.04305e+05    2.78862e+05   -1.71682e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21752e+04   -1.73168e+06    3.49695e+05   -1.38199e+06   -1.14306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.11472e+02    4.22026e+01    3.67427e-06

           Step           Time
       36950000    73900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45227e+03    1.83415e+04    1.24201e+04    1.17401e+03   -2.89278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44472e+03    1.04590e+05    2.80354e+05   -1.71917e+04   -2.14997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19613e+04   -1.72932e+06    3.49419e+05   -1.37990e+06   -1.14302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.12050e+02    3.78681e+01    3.61964e-06

           Step           Time
       36955000    73910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50207e+03    1.84543e+04    1.23973e+04    1.11985e+03   -2.77553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64138e+03    1.04267e+05    2.80594e+05   -1.71685e+04   -2.15125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20890e+04   -1.73013e+06    3.48013e+05   -1.38211e+06   -1.14294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12328e+02   -2.11478e+02    1.08043e+02    3.49863e-06

           Step           Time
       36960000    73920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38551e+03    1.79772e+04    1.23374e+04    1.08620e+03   -2.93784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46127e+03    1.05050e+05    2.80590e+05   -1.71296e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21792e+04   -1.72890e+06    3.48180e+05   -1.38072e+06   -1.14292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.10524e+02    6.37729e+01    3.54210e-06

           Step           Time
       36965000    73930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51183e+03    1.80835e+04    1.26837e+04    1.18593e+03   -2.92443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47083e+03    1.04535e+05    2.76961e+05   -1.71719e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22420e+04   -1.72938e+06    3.49697e+05   -1.37968e+06   -1.14288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.11564e+02   -1.12208e+02    3.75558e-06

           Step           Time
       36970000    73940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42406e+03    1.82862e+04    1.24835e+04    1.07696e+03   -2.84186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50247e+03    1.04248e+05    2.79035e+05   -1.71205e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21253e+04   -1.72785e+06    3.48279e+05   -1.37957e+06   -1.14284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.10299e+02    1.31419e+00    3.75576e-06

           Step           Time
       36975000    73950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53928e+03    1.81691e+04    1.23950e+04    1.13011e+03   -2.95973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48137e+03    1.04230e+05    2.80045e+05   -1.71522e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21167e+04   -1.72860e+06    3.48196e+05   -1.38041e+06   -1.14283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.11078e+02   -6.66469e+00    3.60066e-06

           Step           Time
       36980000    73960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41160e+03    1.79930e+04    1.25194e+04    1.10447e+03   -3.00260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43202e+03    1.04199e+05    2.79899e+05   -1.71595e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22278e+04   -1.73203e+06    3.48516e+05   -1.38351e+06   -1.14284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.11258e+02   -7.94864e+01    3.65102e-06

           Step           Time
       36985000    73970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68562e+03    1.85881e+04    1.23994e+04    1.10860e+03   -2.87612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48017e+03    1.04088e+05    2.78504e+05   -1.71628e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20363e+04   -1.72992e+06    3.49235e+05   -1.38068e+06   -1.14280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11339e+02   -2.91593e+01    3.57115e-06

           Step           Time
       36990000    73980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73063e+03    1.81838e+04    1.24695e+04    1.11308e+03   -2.92807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46925e+03    1.04069e+05    2.76939e+05   -1.71628e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20619e+04   -1.72838e+06    3.47462e+05   -1.38092e+06   -1.14274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11834e+02   -2.11339e+02   -5.58261e+01    3.57470e-06

           Step           Time
       36995000    73990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31865e+03    1.84602e+04    1.24766e+04    1.10254e+03   -2.90473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59956e+03    1.04143e+05    2.79623e+05   -1.71269e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23359e+04   -1.73006e+06    3.47857e+05   -1.38220e+06   -1.14269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12188e+02   -2.10458e+02   -1.02595e+01    3.54374e-06

           Step           Time
       37000000    74000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50101e+03    1.82299e+04    1.25035e+04    1.07246e+03   -2.84828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50180e+03    1.04026e+05    2.77375e+05   -1.71083e+04   -2.14484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19865e+04   -1.72760e+06    3.47919e+05   -1.37968e+06   -1.14269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.10002e+02   -8.70660e+01    3.75558e-06

           Step           Time
       37005000    74010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69614e+03    1.78809e+04    1.24976e+04    1.10414e+03   -2.76562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50691e+03    1.04184e+05    2.80731e+05   -1.71775e+04   -2.15105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21984e+04   -1.73019e+06    3.49413e+05   -1.38078e+06   -1.14267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.11702e+02    2.10841e+01    3.58438e-06

           Step           Time
       37010000    74020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72464e+03    1.83308e+04    1.23313e+04    1.06801e+03   -2.91722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46142e+03    1.04026e+05    2.79176e+05   -1.71931e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23971e+04   -1.72746e+06    3.49860e+05   -1.37760e+06   -1.14266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13986e+02   -2.12085e+02    5.88733e+01    3.67501e-06

           Step           Time
       37015000    74030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66293e+03    1.81607e+04    1.22064e+04    1.04935e+03   -2.77823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58299e+03    1.04171e+05    2.80870e+05   -1.71571e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.72904e+06    3.50799e+05   -1.37825e+06   -1.14263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14829e+02   -2.11200e+02    6.71614e+01    3.74877e-06

           Step           Time
       37020000    74040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51644e+03    1.87125e+04    1.25136e+04    1.03711e+03   -2.96568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41111e+03    1.03875e+05    2.76986e+05   -1.71814e+04   -2.14566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21805e+04   -1.72857e+06    3.49310e+05   -1.37926e+06   -1.14255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.11797e+02   -9.01823e+01    3.75366e-06

           Step           Time
       37025000    74050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62552e+03    1.84312e+04    1.24642e+04    1.06969e+03   -2.96848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36211e+03    1.03841e+05    2.79530e+05   -1.71828e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20145e+04   -1.72982e+06    3.48093e+05   -1.38172e+06   -1.14252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11833e+02   -8.15074e-02    3.47422e-06

           Step           Time
       37030000    74060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29434e+03    1.86388e+04    1.23258e+04    1.11396e+03   -2.85426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56440e+03    1.03705e+05    2.79946e+05   -1.71582e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21360e+04   -1.73096e+06    3.48340e+05   -1.38262e+06   -1.14245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11226e+02    3.18588e+01    3.65130e-06

           Step           Time
       37035000    74070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35351e+03    1.83613e+04    1.23130e+04    1.10541e+03   -2.87843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62693e+03    1.03981e+05    2.78157e+05   -1.71423e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19590e+04   -1.73222e+06    3.50257e+05   -1.38196e+06   -1.14246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14342e+02   -2.10837e+02   -4.26865e+01    3.72560e-06

           Step           Time
       37040000    74080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54841e+03    1.83199e+04    1.24312e+04    1.10179e+03   -2.90583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58184e+03    1.04508e+05    2.78923e+05   -1.71666e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23136e+04   -1.72971e+06    3.46917e+05   -1.38280e+06   -1.14236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11345e+02   -2.11432e+02    6.15394e+01    3.47073e-06

           Step           Time
       37045000    74090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62117e+03    1.83077e+04    1.25270e+04    1.15924e+03   -2.86801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59203e+03    1.03961e+05    2.77994e+05   -1.71796e+04   -2.14512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21394e+04   -1.72686e+06    3.50388e+05   -1.37647e+06   -1.14239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14460e+02   -2.11752e+02    1.02497e+02    3.94986e-06

           Step           Time
       37050000    74100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33513e+03    1.83968e+04    1.24271e+04    1.13646e+03   -2.98192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61527e+03    1.04416e+05    2.79887e+05   -1.71808e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21104e+04   -1.72933e+06    3.47799e+05   -1.38153e+06   -1.14231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.11782e+02    1.47134e+02    3.63838e-06

           Step           Time
       37055000    74110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47737e+03    1.82431e+04    1.22967e+04    1.11347e+03   -2.96256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48571e+03    1.04219e+05    2.81746e+05   -1.72071e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18961e+04   -1.73018e+06    3.48741e+05   -1.38144e+06   -1.14229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.12431e+02    1.71518e+02    3.55691e-06

           Step           Time
       37060000    74120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30805e+03    1.81536e+04    1.23968e+04    1.08300e+03   -2.84998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47257e+03    1.04113e+05    2.76990e+05   -1.71301e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22564e+04   -1.72961e+06    3.47456e+05   -1.38216e+06   -1.14229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.10535e+02   -9.28834e+01    3.43892e-06

           Step           Time
       37065000    74130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67921e+03    1.86769e+04    1.24516e+04    1.17095e+03   -2.89452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39121e+03    1.03585e+05    2.81991e+05   -1.71572e+04   -2.15280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22120e+04   -1.73070e+06    3.48814e+05   -1.38188e+06   -1.14222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.11201e+02    1.31813e+02    3.46057e-06

           Step           Time
       37070000    74140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50805e+03    1.80388e+04    1.22388e+04    1.09520e+03   -2.83118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56025e+03    1.04355e+05    2.79630e+05   -1.71708e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21288e+04   -1.73104e+06    3.48022e+05   -1.38302e+06   -1.14217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.11536e+02    3.58678e+01    3.69993e-06

           Step           Time
       37075000    74150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40223e+03    1.84025e+04    1.23802e+04    1.12195e+03   -2.93582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39684e+03    1.04565e+05    2.78998e+05   -1.71526e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20012e+04   -1.73126e+06    3.48453e+05   -1.38281e+06   -1.14219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11089e+02    7.82814e-01    3.66481e-06

           Step           Time
       37080000    74160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49227e+03    1.81883e+04    1.23896e+04    1.03002e+03   -2.87763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46539e+03    1.04084e+05    2.79799e+05   -1.71633e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20929e+04   -1.73143e+06    3.49101e+05   -1.38233e+06   -1.14216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11352e+02    3.96807e+00    3.78019e-06

           Step           Time
       37085000    74170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63247e+03    1.82395e+04    1.22853e+04    1.10206e+03   -2.80304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49635e+03    1.04193e+05    2.78644e+05   -1.71638e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20099e+04   -1.72984e+06    3.47637e+05   -1.38220e+06   -1.14212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11991e+02   -2.11365e+02   -1.34618e+01    3.63799e-06

           Step           Time
       37090000    74180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51412e+03    1.84473e+04    1.24839e+04    1.06424e+03   -2.77512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40854e+03    1.03575e+05    2.77730e+05   -1.71655e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20849e+04   -1.72906e+06    3.49587e+05   -1.37947e+06   -1.14212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.11405e+02   -6.23657e+01    3.67822e-06

           Step           Time
       37095000    74190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58534e+03    1.80718e+04    1.22601e+04    1.14617e+03   -2.78726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56068e+03    1.04247e+05    2.81222e+05   -1.71942e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20269e+04   -1.72943e+06    3.49966e+05   -1.37946e+06   -1.14210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14081e+02   -2.12112e+02    1.54494e+02    3.63613e-06

           Step           Time
       37100000    74200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47068e+03    1.82752e+04    1.24508e+04    1.15401e+03   -2.75521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53387e+03    1.03762e+05    2.79831e+05   -1.72003e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21002e+04   -1.72838e+06    3.49246e+05   -1.37913e+06   -1.14204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.12263e+02    5.05822e+01    3.63261e-06

           Step           Time
       37105000    74210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56378e+03    1.82314e+04    1.24094e+04    1.13648e+03   -2.88303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55990e+03    1.03754e+05    2.78812e+05   -1.71518e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20003e+04   -1.73032e+06    3.49056e+05   -1.38126e+06   -1.14200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.11068e+02    7.08375e+01    3.56652e-06

           Step           Time
       37110000    74220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80017e+03    1.83445e+04    1.24630e+04    1.06950e+03   -2.88199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47764e+03    1.03493e+05    2.82364e+05   -1.71345e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21417e+04   -1.72971e+06    3.49929e+05   -1.37978e+06   -1.14199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14047e+02   -2.10643e+02    9.36430e+01    3.77015e-06

           Step           Time
       37115000    74230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47036e+03    1.84039e+04    1.24268e+04    1.06012e+03   -2.89094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53339e+03    1.04124e+05    2.84346e+05   -1.71741e+04   -2.15603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21952e+04   -1.73153e+06    3.50580e+05   -1.38095e+06   -1.14196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14632e+02   -2.11617e+02    2.10299e+02    3.76474e-06

           Step           Time
       37120000    74240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79495e+03    1.79976e+04    1.23762e+04    9.77102e+02   -2.97954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52590e+03    1.03980e+05    2.80273e+05   -1.71695e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21535e+04   -1.73008e+06    3.45419e+05   -1.38466e+06   -1.14191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.11504e+02    3.90356e+01    3.49154e-06

Writing checkpoint, step 37120700 at Thu Dec 14 05:14:24 2023


           Step           Time
       37125000    74250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68657e+03    1.83582e+04    1.23196e+04    1.14001e+03   -2.77115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.27873e+03    1.04000e+05    2.80224e+05   -1.71627e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21286e+04   -1.73025e+06    3.47437e+05   -1.38281e+06   -1.14187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11811e+02   -2.11337e+02    7.46755e+00    3.75644e-06

           Step           Time
       37130000    74260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51198e+03    1.85241e+04    1.25444e+04    1.06931e+03   -2.82553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44338e+03    1.03986e+05    2.79114e+05   -1.71502e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21277e+04   -1.72927e+06    3.49216e+05   -1.38005e+06   -1.14184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11030e+02   -4.61633e+01    3.80686e-06

           Step           Time
       37135000    74270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77786e+03    1.78006e+04    1.24253e+04    1.14571e+03   -2.86610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37895e+03    1.03978e+05    2.78720e+05   -1.71533e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21051e+04   -1.72925e+06    3.47622e+05   -1.38163e+06   -1.14177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11978e+02   -2.11106e+02   -7.75449e+01    3.67453e-06

           Step           Time
       37140000    74280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77702e+03    1.85104e+04    1.24239e+04    1.10833e+03   -2.88734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47292e+03    1.03914e+05    2.80084e+05   -1.71577e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20042e+04   -1.72810e+06    3.50467e+05   -1.37764e+06   -1.14178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14530e+02   -2.11215e+02    5.93195e+01    3.73395e-06

           Step           Time
       37145000    74290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63089e+03    1.85270e+04    1.25462e+04    1.09789e+03   -2.89650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48590e+03    1.04119e+05    2.77414e+05   -1.71214e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20352e+04   -1.72871e+06    3.47400e+05   -1.38131e+06   -1.14169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11778e+02   -2.10323e+02   -5.42633e+01    3.76580e-06

           Step           Time
       37150000    74300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56520e+03    1.79753e+04    1.24049e+04    1.04545e+03   -2.86399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48619e+03    1.03525e+05    2.79737e+05   -1.71541e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20990e+04   -1.73222e+06    3.46196e+05   -1.38602e+06   -1.14166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10697e+02   -2.11124e+02   -4.28222e+01    3.51973e-06

           Step           Time
       37155000    74310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48668e+03    1.82825e+04    1.25933e+04    1.12544e+03   -2.96885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52550e+03    1.04421e+05    2.82831e+05   -1.72077e+04   -2.15382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19870e+04   -1.73074e+06    3.47892e+05   -1.38285e+06   -1.14162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.12445e+02    1.84662e+02    3.72874e-06

           Step           Time
       37160000    74320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63199e+03    1.84011e+04    1.25166e+04    1.09012e+03   -2.92289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45307e+03    1.03982e+05    2.77978e+05   -1.71326e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22854e+04   -1.72915e+06    3.49833e+05   -1.37932e+06   -1.14166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.10596e+02   -8.93505e+01    3.79488e-06

           Step           Time
       37165000    74330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64584e+03    1.83634e+04    1.23803e+04    1.11318e+03   -2.89142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50475e+03    1.04143e+05    2.78757e+05   -1.71069e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21480e+04   -1.72802e+06    3.49462e+05   -1.37856e+06   -1.14161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.09965e+02   -8.28698e+01    3.64587e-06

           Step           Time
       37170000    74340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74446e+03    1.77022e+04    1.23612e+04    1.14826e+03   -2.76014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42278e+03    1.04297e+05    2.79819e+05   -1.71375e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20760e+04   -1.73184e+06    3.48527e+05   -1.38331e+06   -1.14154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.10717e+02   -4.49164e+01    3.70949e-06

           Step           Time
       37175000    74350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39478e+03    1.79489e+04    1.23528e+04    1.13868e+03   -2.78669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49067e+03    1.04306e+05    2.80180e+05   -1.71969e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19763e+04   -1.73018e+06    3.47955e+05   -1.38222e+06   -1.14155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.12180e+02    6.17975e+01    3.68569e-06

           Step           Time
       37180000    74360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45154e+03    1.81142e+04    1.23472e+04    1.08682e+03   -2.93328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53187e+03    1.04398e+05    2.78853e+05   -1.71709e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21896e+04   -1.72899e+06    3.46696e+05   -1.38229e+06   -1.14150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11146e+02   -2.11538e+02   -1.00939e+01    3.55965e-06

           Step           Time
       37185000    74370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32854e+03    1.79935e+04    1.22592e+04    1.06665e+03   -2.69769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68076e+03    1.04347e+05    2.78387e+05   -1.71487e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21027e+04   -1.73014e+06    3.48489e+05   -1.38165e+06   -1.14149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10992e+02   -1.42186e+01    3.66412e-06

           Step           Time
       37190000    74380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78281e+03    1.82812e+04    1.25239e+04    1.15717e+03   -2.79019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54256e+03    1.03884e+05    2.78116e+05   -1.71856e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21419e+04   -1.72802e+06    3.50749e+05   -1.37727e+06   -1.14147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14784e+02   -2.11900e+02   -1.97867e+01    3.59034e-06

           Step           Time
       37195000    74390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61732e+03    1.81074e+04    1.25537e+04    1.12415e+03   -2.76633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60585e+03    1.04426e+05    2.77570e+05   -1.71789e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19894e+04   -1.72850e+06    3.50172e+05   -1.37833e+06   -1.14144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14266e+02   -2.11735e+02   -3.31853e+01    3.54690e-06

           Step           Time
       37200000    74400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38249e+03    1.81684e+04    1.24309e+04    1.12871e+03   -2.80073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55668e+03    1.04398e+05    2.77222e+05   -1.71963e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19480e+04   -1.73140e+06    3.46498e+05   -1.38490e+06   -1.14143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10968e+02   -2.12164e+02   -1.52210e+01    3.67935e-06

           Step           Time
       37205000    74410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59512e+03    1.82694e+04    1.23376e+04    1.01393e+03   -2.88594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52071e+03    1.04465e+05    2.80566e+05   -1.71509e+04   -2.15201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20620e+04   -1.73122e+06    3.49573e+05   -1.38165e+06   -1.14141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.11048e+02    4.52614e+01    3.79087e-06

           Step           Time
       37210000    74420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61215e+03    1.83944e+04    1.25265e+04    1.17025e+03   -2.94470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58577e+03    1.04084e+05    2.79583e+05   -1.71464e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21640e+04   -1.72771e+06    3.50195e+05   -1.37751e+06   -1.14140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14287e+02   -2.10936e+02    2.23331e+01    3.75780e-06

           Step           Time
       37215000    74430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50812e+03    1.84141e+04    1.25293e+04    1.06423e+03   -2.86489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59401e+03    1.03695e+05    2.79536e+05   -1.71636e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21436e+04   -1.73023e+06    3.49634e+05   -1.38060e+06   -1.14137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.11358e+02    4.34438e+01    3.63727e-06

           Step           Time
       37220000    74440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44531e+03    1.79955e+04    1.24248e+04    1.09397e+03   -2.81136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53926e+03    1.03943e+05    2.79642e+05   -1.71386e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21606e+04   -1.73155e+06    3.49670e+05   -1.38188e+06   -1.14137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13815e+02   -2.10744e+02    3.14141e+01    3.62265e-06

           Step           Time
       37225000    74450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51971e+03    1.83559e+04    1.25381e+04    1.13789e+03   -2.94562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55778e+03    1.03783e+05    2.80203e+05   -1.71894e+04   -2.15139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20752e+04   -1.73136e+06    3.47551e+05   -1.38381e+06   -1.14130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.11995e+02    6.29405e+01    3.76332e-06

           Step           Time
       37230000    74460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67834e+03    1.83293e+04    1.23859e+04    1.03641e+03   -2.97493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49760e+03    1.04285e+05    2.78830e+05   -1.72013e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21122e+04   -1.72997e+06    3.49624e+05   -1.38035e+06   -1.14126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.12288e+02   -7.52568e+00    3.78304e-06

           Step           Time
       37235000    74470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48769e+03    1.81635e+04    1.24108e+04    1.11716e+03   -2.90558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52870e+03    1.04713e+05    2.74768e+05   -1.71944e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22249e+04   -1.73052e+06    3.47306e+05   -1.38321e+06   -1.14123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11694e+02   -2.12117e+02   -8.78687e+01    3.62751e-06

           Step           Time
       37240000    74480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63485e+03    1.85334e+04    1.23131e+04    1.07146e+03   -2.90395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39729e+03    1.04157e+05    2.79339e+05   -1.71642e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.72789e+06    3.47756e+05   -1.38013e+06   -1.14117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12098e+02   -2.11374e+02    5.47484e+01    3.53728e-06

           Step           Time
       37245000    74490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74157e+03    1.80551e+04    1.26366e+04    1.10229e+03   -2.90676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46315e+03    1.04476e+05    2.77864e+05   -1.71258e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20702e+04   -1.72680e+06    3.47953e+05   -1.37885e+06   -1.14118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.10429e+02   -9.05572e+01    3.66073e-06

           Step           Time
       37250000    74500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39126e+03    1.82632e+04    1.22934e+04    1.03588e+03   -2.76111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44174e+03    1.04687e+05    2.79458e+05   -1.72061e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21435e+04   -1.72999e+06    3.48766e+05   -1.38122e+06   -1.14115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.12407e+02    5.55162e+00    3.82402e-06

           Step           Time
       37255000    74510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34504e+03    1.85620e+04    1.23090e+04    1.07626e+03   -2.79798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48046e+03    1.04348e+05    2.80798e+05   -1.72317e+04   -2.15308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18621e+04   -1.73233e+06    3.49503e+05   -1.38283e+06   -1.14110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.13037e+02    1.20608e+02    3.80401e-06

           Step           Time
       37260000    74520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58865e+03    1.80722e+04    1.23552e+04    1.06182e+03   -2.77111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44808e+03    1.04462e+05    2.76174e+05   -1.71394e+04   -2.14434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19845e+04   -1.72810e+06    3.47072e+05   -1.38103e+06   -1.14108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11484e+02   -2.10765e+02   -1.65773e+02    3.76108e-06

           Step           Time
       37265000    74530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53400e+03    1.83129e+04    1.23736e+04    1.03670e+03   -2.81987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40411e+03    1.03553e+05    2.77059e+05   -1.71671e+04   -2.14547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23428e+04   -1.72884e+06    3.49428e+05   -1.37941e+06   -1.14110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11446e+02   -6.04653e+01    3.60410e-06

           Step           Time
       37270000    74540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47814e+03    1.79996e+04    1.25329e+04    1.06588e+03   -2.89844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45540e+03    1.04012e+05    2.80066e+05   -1.71767e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21550e+04   -1.73158e+06    3.46585e+05   -1.38500e+06   -1.14106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11047e+02   -2.11682e+02   -2.13994e+01    3.78777e-06

           Step           Time
       37275000    74550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57553e+03    1.82598e+04    1.25814e+04    9.80196e+02   -2.87770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59374e+03    1.04120e+05    2.75916e+05   -1.71812e+04   -2.14289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21920e+04   -1.72673e+06    3.48939e+05   -1.37779e+06   -1.14100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11793e+02   -4.93856e+01    3.64189e-06

           Step           Time
       37280000    74560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57020e+03    1.83061e+04    1.24362e+04    1.14533e+03   -2.86788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55426e+03    1.03838e+05    2.79380e+05   -1.71362e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20895e+04   -1.72933e+06    3.49316e+05   -1.38002e+06   -1.14098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10685e+02    4.11079e+01    3.51212e-06

           Step           Time
       37285000    74570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45541e+03    1.81403e+04    1.23416e+04    1.17805e+03   -2.89120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59823e+03    1.04107e+05    2.78181e+05   -1.71975e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21012e+04   -1.72998e+06    3.47599e+05   -1.38238e+06   -1.14093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11957e+02   -2.12193e+02    6.81039e+00    3.62133e-06

           Step           Time
       37290000    74580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64315e+03    1.80496e+04    1.24210e+04    1.10165e+03   -2.83834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40355e+03    1.03583e+05    2.79640e+05   -1.71639e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21443e+04   -1.73182e+06    3.48707e+05   -1.38312e+06   -1.14094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.11366e+02   -4.21898e+01    3.79895e-06

           Step           Time
       37295000    74590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62810e+03    1.84917e+04    1.24298e+04    1.12592e+03   -2.93229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45242e+03    1.03613e+05    2.81067e+05   -1.71784e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20401e+04   -1.73195e+06    3.48689e+05   -1.38326e+06   -1.14085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11722e+02    4.89882e+01    3.73291e-06

           Step           Time
       37300000    74600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49338e+03    1.84979e+04    1.24758e+04    1.10152e+03   -2.87686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57093e+03    1.03959e+05    2.79059e+05   -1.71532e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22199e+04   -1.72956e+06    3.49160e+05   -1.38040e+06   -1.14083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.11103e+02    1.12622e+01    3.78589e-06

           Step           Time
       37305000    74610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18812e+03    1.80450e+04    1.24132e+04    1.12371e+03   -2.84648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67447e+03    1.04131e+05    2.80650e+05   -1.71985e+04   -2.15193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20753e+04   -1.73168e+06    3.48645e+05   -1.38303e+06   -1.14079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.12219e+02    1.25031e+02    3.62278e-06

           Step           Time
       37310000    74620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57670e+03    1.84130e+04    1.21982e+04    1.10975e+03   -2.90272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49108e+03    1.03843e+05    2.78979e+05   -1.71798e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22608e+04   -1.73004e+06    3.48571e+05   -1.38147e+06   -1.14072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.11759e+02    1.24712e+01    3.82055e-06

           Step           Time
       37315000    74630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33915e+03    1.84079e+04    1.23273e+04    1.07628e+03   -2.87740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48190e+03    1.03604e+05    2.78130e+05   -1.71658e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21837e+04   -1.72967e+06    3.49765e+05   -1.37990e+06   -1.14076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13901e+02   -2.11412e+02   -5.09013e+01    3.63774e-06

           Step           Time
       37320000    74640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57627e+03    1.85639e+04    1.22487e+04    1.04985e+03   -2.78805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50446e+03    1.03938e+05    2.79008e+05   -1.71757e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21448e+04   -1.72908e+06    3.49109e+05   -1.37997e+06   -1.14068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11656e+02    6.00242e+01    3.58978e-06

           Step           Time
       37325000    74650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53208e+03    1.82379e+04    1.24037e+04    1.01121e+03   -2.85661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64476e+03    1.03772e+05    2.79039e+05   -1.71627e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21503e+04   -1.73215e+06    3.50165e+05   -1.38198e+06   -1.14067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14259e+02   -2.11336e+02    3.45218e+01    3.75089e-06

           Step           Time
       37330000    74660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60190e+03    1.83179e+04    1.23369e+04    1.10518e+03   -2.80217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50098e+03    1.03992e+05    2.78087e+05   -1.71967e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21644e+04   -1.73051e+06    3.50246e+05   -1.38026e+06   -1.14065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14332e+02   -2.12173e+02   -3.30330e+01    3.75967e-06

           Step           Time
       37335000    74670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55388e+03    1.81254e+04    1.22088e+04    1.09735e+03   -2.90002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49736e+03    1.03804e+05    2.79256e+05   -1.71372e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.72996e+06    3.48381e+05   -1.38158e+06   -1.14062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.10711e+02   -3.27936e+01    3.64046e-06

           Step           Time
       37340000    74680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48480e+03    1.85158e+04    1.24718e+04    1.10137e+03   -2.82506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47137e+03    1.03709e+05    2.76942e+05   -1.71495e+04   -2.14563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21520e+04   -1.72876e+06    3.48077e+05   -1.38068e+06   -1.14055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11013e+02   -1.22656e+02    3.77032e-06

           Step           Time
       37345000    74690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59844e+03    1.81871e+04    1.24470e+04    1.24759e+03   -2.89453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44326e+03    1.04015e+05    2.78454e+05   -1.71815e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20751e+04   -1.73183e+06    3.47471e+05   -1.38436e+06   -1.14047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11841e+02   -2.11800e+02   -6.45598e+01    3.66812e-06

           Step           Time
       37350000    74700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30405e+03    1.84670e+04    1.21824e+04    1.06710e+03   -2.88918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45573e+03    1.04047e+05    2.80617e+05   -1.71944e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20687e+04   -1.73011e+06    3.47804e+05   -1.38231e+06   -1.14050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.12117e+02    1.02725e+02    3.89752e-06

           Step           Time
       37355000    74710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52452e+03    1.83481e+04    1.24122e+04    1.11875e+03   -2.84223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38016e+03    1.04261e+05    2.79650e+05   -1.71711e+04   -2.15263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19147e+04   -1.73303e+06    3.49732e+05   -1.38330e+06   -1.14046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.11543e+02   -5.84208e+01    3.75047e-06

           Step           Time
       37360000    74720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63127e+03    1.85413e+04    1.24962e+04    1.12861e+03   -2.87874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42906e+03    1.04385e+05    2.80180e+05   -1.71855e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20477e+04   -1.72796e+06    3.50044e+05   -1.37792e+06   -1.14039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14151e+02   -2.11899e+02    9.01558e+01    3.69424e-06

           Step           Time
       37365000    74730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40392e+03    1.85464e+04    1.23254e+04    1.14371e+03   -2.89703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49995e+03    1.04343e+05    2.80563e+05   -1.71753e+04   -2.15393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21379e+04   -1.73304e+06    3.47884e+05   -1.38516e+06   -1.14035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.11647e+02    3.03335e+01    3.85684e-06

           Step           Time
       37370000    74740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50857e+03    1.80531e+04    1.22631e+04    1.06393e+03   -2.89989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44730e+03    1.04458e+05    2.80146e+05   -1.71377e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22136e+04   -1.72983e+06    3.48744e+05   -1.38108e+06   -1.14034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10722e+02    2.28012e+01    3.76303e-06

           Step           Time
       37375000    74750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67737e+03    1.84848e+04    1.23969e+04    1.09319e+03   -2.91744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61741e+03    1.04333e+05    2.77767e+05   -1.71928e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19816e+04   -1.72884e+06    3.49517e+05   -1.37933e+06   -1.14031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.12077e+02   -3.45005e+01    3.74023e-06

           Step           Time
       37380000    74760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50383e+03    1.82970e+04    1.22699e+04    1.11355e+03   -2.84524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48524e+03    1.04057e+05    2.80007e+05   -1.72060e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19970e+04   -1.72984e+06    3.47554e+05   -1.38228e+06   -1.14026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11916e+02   -2.12403e+02    4.47714e+01    3.65332e-06

           Step           Time
       37385000    74770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77629e+03    1.80608e+04    1.23459e+04    1.17899e+03   -2.78646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44365e+03    1.03822e+05    2.78499e+05   -1.71505e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20713e+04   -1.73076e+06    3.48525e+05   -1.38223e+06   -1.14025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11037e+02   -8.98130e+01    3.70671e-06

           Step           Time
       37390000    74780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25743e+03    1.79669e+04    1.24919e+04    1.09203e+03   -2.88241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52812e+03    1.03962e+05    2.77843e+05   -1.71737e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22026e+04   -1.73297e+06    3.48083e+05   -1.38489e+06   -1.14022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.11608e+02   -6.80301e+01    3.57138e-06

           Step           Time
       37395000    74790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72574e+03    1.86298e+04    1.23339e+04    1.04280e+03   -2.92176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63646e+03    1.03769e+05    2.76955e+05   -1.71671e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20802e+04   -1.72792e+06    3.49836e+05   -1.37809e+06   -1.14016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13964e+02   -2.11446e+02   -4.06913e+01    3.75341e-06

           Step           Time
       37400000    74800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58080e+03    1.81175e+04    1.24320e+04    1.09489e+03   -2.81926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50717e+03    1.03519e+05    2.79359e+05   -1.71489e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19375e+04   -1.73131e+06    3.46564e+05   -1.38475e+06   -1.14010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11028e+02   -2.10998e+02   -6.47710e-02    3.58828e-06

           Step           Time
       37405000    74810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82211e+03    1.85587e+04    1.23913e+04    9.99279e+02   -2.73205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41363e+03    1.03971e+05    2.80013e+05   -1.71367e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20907e+04   -1.72737e+06    3.48499e+05   -1.37887e+06   -1.14007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10698e+02    2.19755e+01    3.77661e-06

           Step           Time
       37410000    74820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50107e+03    1.86620e+04    1.22130e+04    1.07056e+03   -2.84369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45957e+03    1.03619e+05    2.77644e+05   -1.71720e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72998e+06    3.49730e+05   -1.38025e+06   -1.14010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.11566e+02   -7.50506e+01    3.80639e-06

           Step           Time
       37415000    74830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50792e+03    1.85616e+04    1.23692e+04    1.18678e+03   -2.76114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57354e+03    1.03904e+05    2.77748e+05   -1.71794e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21284e+04   -1.72895e+06    3.49393e+05   -1.37955e+06   -1.14002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.11747e+02    2.98266e+01    3.76101e-06

           Step           Time
       37420000    74840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43978e+03    1.84790e+04    1.24943e+04    1.09379e+03   -2.75870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53403e+03    1.04326e+05    2.80316e+05   -1.72076e+04   -2.15332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21291e+04   -1.73248e+06    3.49152e+05   -1.38333e+06   -1.13998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.12442e+02    9.75188e+01    3.62896e-06

           Step           Time
       37425000    74850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58475e+03    1.80554e+04    1.23974e+04    1.04382e+03   -2.79275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67866e+03    1.04169e+05    2.79834e+05   -1.71786e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20930e+04   -1.72884e+06    3.49618e+05   -1.37922e+06   -1.13994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.11728e+02    2.60980e+01    3.68936e-06

           Step           Time
       37430000    74860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29956e+03    1.83253e+04    1.24196e+04    1.16135e+03   -2.84558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64031e+03    1.04092e+05    2.78872e+05   -1.71428e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21107e+04   -1.72857e+06    3.48613e+05   -1.37995e+06   -1.13992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10849e+02    2.88438e+01    3.87167e-06

           Step           Time
       37435000    74870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50253e+03    1.80615e+04    1.24507e+04    1.10470e+03   -2.75766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55216e+03    1.03768e+05    2.78146e+05   -1.71682e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22986e+04   -1.73113e+06    3.47460e+05   -1.38367e+06   -1.13992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11832e+02   -2.11473e+02   -6.34112e+01    3.64087e-06

           Step           Time
       37440000    74880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48380e+03    1.80279e+04    1.24154e+04    1.08720e+03   -2.84913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67528e+03    1.04222e+05    2.79442e+05   -1.71425e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23858e+04   -1.73043e+06    3.48001e+05   -1.38242e+06   -1.13987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.10840e+02    8.63831e+00    3.56945e-06

           Step           Time
       37445000    74890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58841e+03    1.78585e+04    1.24172e+04    1.13854e+03   -2.81218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46350e+03    1.03710e+05    2.79468e+05   -1.71530e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20905e+04   -1.73182e+06    3.49599e+05   -1.38222e+06   -1.13986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.11098e+02    2.27045e+00    3.61541e-06

           Step           Time
       37450000    74900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73974e+03    1.83730e+04    1.25625e+04    1.15334e+03   -2.93751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50066e+03    1.03928e+05    2.76818e+05   -1.71499e+04   -2.14312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21942e+04   -1.72594e+06    3.49267e+05   -1.37667e+06   -1.13975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11022e+02   -9.20764e+01    3.65691e-06

           Step           Time
       37455000    74910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65324e+03    1.82396e+04    1.24033e+04    1.12202e+03   -3.00454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44345e+03    1.03828e+05    2.78706e+05   -1.71393e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22974e+04   -1.72817e+06    3.49762e+05   -1.37841e+06   -1.13976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.10761e+02   -2.93837e+01    3.75894e-06

           Step           Time
       37460000    74920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46380e+03    1.82142e+04    1.24378e+04    1.15879e+03   -2.87382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61538e+03    1.03569e+05    2.79040e+05   -1.71731e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19625e+04   -1.73028e+06    3.48186e+05   -1.38209e+06   -1.13974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11592e+02    1.52741e+01    3.63920e-06

           Step           Time
       37465000    74930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29411e+03    1.83329e+04    1.25373e+04    1.12183e+03   -2.88878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66312e+03    1.03725e+05    2.76946e+05   -1.71565e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23026e+04   -1.73041e+06    3.49913e+05   -1.38050e+06   -1.13966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.11184e+02   -2.61741e+01    3.64339e-06

           Step           Time
       37470000    74940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62323e+03    1.85083e+04    1.24478e+04    1.12530e+03   -2.82314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37709e+03    1.03926e+05    2.77003e+05   -1.71622e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21923e+04   -1.73090e+06    3.48952e+05   -1.38195e+06   -1.13961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11325e+02   -1.40021e+02    3.58906e-06

           Step           Time
       37475000    74950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56072e+03    1.82401e+04    1.23864e+04    1.09782e+03   -2.88290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48814e+03    1.03472e+05    2.81297e+05   -1.71588e+04   -2.15059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20456e+04   -1.73004e+06    3.50077e+05   -1.37996e+06   -1.13961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14180e+02   -2.11240e+02    3.73533e+01    3.64770e-06

           Step           Time
       37480000    74960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67160e+03    1.83955e+04    1.24677e+04    9.98764e+02   -2.95926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54246e+03    1.04034e+05    2.79151e+05   -1.71563e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20241e+04   -1.72783e+06    3.49610e+05   -1.37822e+06   -1.13956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.11180e+02    3.19414e+01    3.70043e-06

           Step           Time
       37485000    74970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85329e+03    1.80417e+04    1.25384e+04    1.05591e+03   -2.84652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46036e+03    1.03796e+05    2.77726e+05   -1.71208e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21680e+04   -1.72936e+06    3.47482e+05   -1.38188e+06   -1.13947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.10306e+02   -1.32128e+02    3.57729e-06

           Step           Time
       37490000    74980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65977e+03    1.84472e+04    1.23765e+04    1.11984e+03   -2.75151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63415e+03    1.03510e+05    2.79112e+05   -1.71149e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21368e+04   -1.72775e+06    3.49372e+05   -1.37837e+06   -1.13951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.10163e+02   -3.22154e+01    3.71655e-06

           Step           Time
       37495000    74990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64242e+03    1.80922e+04    1.25648e+04    1.06610e+03   -2.82986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52129e+03    1.04137e+05    2.76964e+05   -1.71510e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18785e+04   -1.72898e+06    3.48332e+05   -1.38064e+06   -1.13947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11049e+02   -9.70949e+01    3.55567e-06

           Step           Time
       37500000    75000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74839e+03    1.83927e+04    1.25278e+04    1.09042e+03   -2.81398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48845e+03    1.03536e+05    2.77196e+05   -1.71523e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.73040e+06    3.47836e+05   -1.38256e+06   -1.13939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.11081e+02   -8.06092e+01    3.69343e-06

           Step           Time
       37505000    75010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41843e+03    1.84652e+04    1.23802e+04    1.10424e+03   -2.72245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58022e+03    1.03984e+05    2.77108e+05   -1.71406e+04   -2.14401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.25535e+04   -1.72628e+06    3.49041e+05   -1.37724e+06   -1.13939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.10793e+02    1.15044e+01    3.75962e-06

           Step           Time
       37510000    75020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38777e+03    1.84006e+04    1.23467e+04    1.12624e+03   -2.78288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50801e+03    1.03801e+05    2.78650e+05   -1.71360e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20432e+04   -1.72922e+06    3.49698e+05   -1.37952e+06   -1.13941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.10681e+02    6.50899e+01    3.79421e-06

           Step           Time
       37515000    75030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57756e+03    1.83942e+04    1.24914e+04    1.08145e+03   -2.81959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52797e+03    1.03888e+05    2.77827e+05   -1.71985e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19804e+04   -1.73110e+06    3.49480e+05   -1.38162e+06   -1.13934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.12219e+02   -4.35544e+01    3.68359e-06

           Step           Time
       37520000    75040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74183e+03    1.83518e+04    1.23628e+04    1.04526e+03   -2.77455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54743e+03    1.03795e+05    2.79292e+05   -1.71384e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21394e+04   -1.72972e+06    3.50848e+05   -1.37887e+06   -1.13934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14872e+02   -2.10739e+02    6.31726e+00    3.78658e-06

           Step           Time
       37525000    75050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82436e+03    1.83248e+04    1.24145e+04    1.10159e+03   -2.82945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42527e+03    1.04051e+05    2.77055e+05   -1.71858e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18840e+04   -1.73158e+06    3.48538e+05   -1.38304e+06   -1.13931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11905e+02   -1.50774e+02    3.74145e-06

           Step           Time
       37530000    75060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37862e+03    1.81449e+04    1.25289e+04    1.08377e+03   -2.78990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39940e+03    1.04477e+05    2.79108e+05   -1.71322e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20828e+04   -1.73021e+06    3.49642e+05   -1.38057e+06   -1.13930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.10588e+02   -5.91377e+01    3.77185e-06

           Step           Time
       37535000    75070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43820e+03    1.84989e+04    1.25031e+04    1.05331e+03   -2.79779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55582e+03    1.03903e+05    2.80118e+05   -1.71737e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21903e+04   -1.72980e+06    3.47267e+05   -1.38253e+06   -1.13923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11658e+02   -2.11606e+02    5.18808e+01    3.63667e-06

           Step           Time
       37540000    75080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59382e+03    1.86049e+04    1.22846e+04    1.07576e+03   -2.77434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49350e+03    1.04519e+05    2.79178e+05   -1.71710e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23031e+04   -1.73046e+06    3.49398e+05   -1.38106e+06   -1.13921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.11540e+02    1.34933e+01    3.71612e-06

           Step           Time
       37545000    75090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74753e+03    1.85068e+04    1.23191e+04    1.02555e+03   -2.77098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39194e+03    1.03998e+05    2.78643e+05   -1.71850e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20492e+04   -1.72927e+06    3.47609e+05   -1.38167e+06   -1.13914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.11885e+02    7.11568e+00    3.57079e-06

           Step           Time
       37550000    75100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57494e+03    1.86604e+04    1.25639e+04    1.08884e+03   -2.81386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54843e+03    1.03611e+05    2.78079e+05   -1.71657e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19575e+04   -1.72911e+06    3.50161e+05   -1.37895e+06   -1.13917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14256e+02   -2.11410e+02    2.63122e+01    3.65142e-06

           Step           Time
       37555000    75110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45605e+03    1.82171e+04    1.24185e+04    1.03904e+03   -2.82931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49284e+03    1.04290e+05    2.78317e+05   -1.71645e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21750e+04   -1.73019e+06    3.48156e+05   -1.38203e+06   -1.13911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.11380e+02    2.62433e+01    3.79208e-06

           Step           Time
       37560000    75120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38825e+03    1.85665e+04    1.24634e+04    1.10283e+03   -2.86532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54335e+03    1.03692e+05    2.79240e+05   -1.71424e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21583e+04   -1.72985e+06    3.48930e+05   -1.38092e+06   -1.13908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.10838e+02    5.72379e+01    3.62749e-06

           Step           Time
       37565000    75130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75448e+03    1.83417e+04    1.24647e+04    1.03519e+03   -2.88725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52122e+03    1.04174e+05    2.80288e+05   -1.71609e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17939e+04   -1.72913e+06    3.49601e+05   -1.37953e+06   -1.13903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.11292e+02   -6.73717e+00    3.60365e-06

           Step           Time
       37570000    75140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45383e+03    1.82955e+04    1.22308e+04    1.03599e+03   -2.79456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47712e+03    1.03572e+05    2.78927e+05   -1.71341e+04   -2.14563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21246e+04   -1.72745e+06    3.46552e+05   -1.38089e+06   -1.13899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11017e+02   -2.10635e+02    1.65142e+00    3.68779e-06

           Step           Time
       37575000    75150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49858e+03    1.81098e+04    1.25559e+04    1.00345e+03   -2.88931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48271e+03    1.04075e+05    2.79815e+05   -1.71493e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19967e+04   -1.72986e+06    3.48598e+05   -1.38126e+06   -1.13900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11007e+02    2.73753e+00    3.94204e-06

           Step           Time
       37580000    75160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61105e+03    1.84439e+04    1.25995e+04    1.06786e+03   -2.81948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47201e+03    1.03771e+05    2.79077e+05   -1.71536e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22988e+04   -1.72873e+06    3.48172e+05   -1.38056e+06   -1.13893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11112e+02    2.95628e+01    3.79324e-06

           Step           Time
       37585000    75170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34877e+03    1.82124e+04    1.23681e+04    1.07375e+03   -2.65170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52677e+03    1.04404e+05    2.79566e+05   -1.71508e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20120e+04   -1.72934e+06    3.49745e+05   -1.37959e+06   -1.13890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.11044e+02    6.47682e+01    3.65729e-06

           Step           Time
       37590000    75180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86597e+03    1.81952e+04    1.25202e+04    1.03672e+03   -2.77879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52810e+03    1.04134e+05    2.78105e+05   -1.71886e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23172e+04   -1.72956e+06    3.49507e+05   -1.38006e+06   -1.13888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.11974e+02   -3.51262e+01    3.90155e-06

           Step           Time
       37595000    75190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82567e+03    1.80804e+04    1.23941e+04    1.12162e+03   -2.85117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56831e+03    1.03971e+05    2.78954e+05   -1.71326e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21358e+04   -1.72775e+06    3.49998e+05   -1.37775e+06   -1.13885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14110e+02   -2.10596e+02   -3.08849e+01    3.70403e-06

           Step           Time
       37600000    75200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50531e+03    1.83226e+04    1.24482e+04    1.08676e+03   -2.93221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38851e+03    1.04286e+05    2.82932e+05   -1.71938e+04   -2.15433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22515e+04   -1.73124e+06    3.48660e+05   -1.38258e+06   -1.13879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.12103e+02    1.45429e+02    3.61877e-06

           Step           Time
       37605000    75210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40044e+03    1.82744e+04    1.24261e+04    1.08475e+03   -2.89706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53676e+03    1.03845e+05    2.80551e+05   -1.71631e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.73006e+06    3.48996e+05   -1.38106e+06   -1.13879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11348e+02    1.00653e+02    3.90200e-06

           Step           Time
       37610000    75220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32355e+03    1.84419e+04    1.24436e+04    1.07690e+03   -2.79913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59141e+03    1.04227e+05    2.79505e+05   -1.71513e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21781e+04   -1.72624e+06    3.48240e+05   -1.37800e+06   -1.13876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.11056e+02    1.08494e+02    3.69333e-06

           Step           Time
       37615000    75230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78331e+03    1.80528e+04    1.25028e+04    1.17022e+03   -2.80687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53826e+03    1.04124e+05    2.79048e+05   -1.71358e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20183e+04   -1.72993e+06    3.48265e+05   -1.38167e+06   -1.13870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10677e+02   -1.81913e+01    3.72276e-06

           Step           Time
       37620000    75240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47380e+03    1.83038e+04    1.24711e+04    1.15015e+03   -2.88226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50579e+03    1.04243e+05    2.78722e+05   -1.71422e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20531e+04   -1.72990e+06    3.47441e+05   -1.38245e+06   -1.13863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11815e+02   -2.10833e+02   -3.98915e+01    3.74180e-06

           Step           Time
       37625000    75250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55807e+03    1.83643e+04    1.24100e+04    1.07517e+03   -2.81546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53023e+03    1.04401e+05    2.80311e+05   -1.71636e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21649e+04   -1.72897e+06    3.47590e+05   -1.38138e+06   -1.13864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11949e+02   -2.11358e+02    3.14830e+01    3.64214e-06

           Step           Time
       37630000    75260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36904e+03    1.83575e+04    1.23323e+04    1.18164e+03   -2.93837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52032e+03    1.04676e+05    2.79106e+05   -1.71928e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21375e+04   -1.73096e+06    3.49481e+05   -1.38148e+06   -1.13864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.12079e+02    4.64200e+01    3.71776e-06

           Step           Time
       37635000    75270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53867e+03    1.85274e+04    1.24029e+04    1.02279e+03   -2.91535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54495e+03    1.04207e+05    2.81086e+05   -1.71689e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21565e+04   -1.72947e+06    3.50162e+05   -1.37931e+06   -1.13862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14256e+02   -2.11490e+02    1.69673e+02    3.73576e-06

           Step           Time
       37640000    75280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58004e+03    1.81229e+04    1.24551e+04    1.09358e+03   -2.84777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53888e+03    1.03980e+05    2.79760e+05   -1.71664e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22147e+04   -1.72792e+06    3.49013e+05   -1.37890e+06   -1.13860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.11428e+02    8.66462e+01    3.62463e-06

           Step           Time
       37645000    75290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55789e+03    1.82050e+04    1.23664e+04    1.17686e+03   -2.76625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56925e+03    1.04010e+05    2.78554e+05   -1.71906e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19805e+04   -1.72961e+06    3.48215e+05   -1.38139e+06   -1.13856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.12023e+02    1.98914e+01    3.62597e-06

           Step           Time
       37650000    75300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55091e+03    1.81344e+04    1.23263e+04    1.06892e+03   -2.87817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44900e+03    1.04239e+05    2.78530e+05   -1.71510e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20599e+04   -1.73138e+06    3.48551e+05   -1.38283e+06   -1.13851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11049e+02   -7.26134e+00    3.82588e-06

           Step           Time
       37655000    75310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68340e+03    1.85537e+04    1.25058e+04    1.10828e+03   -2.82726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52947e+03    1.04376e+05    2.77777e+05   -1.71215e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20527e+04   -1.72839e+06    3.49582e+05   -1.37881e+06   -1.13844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13736e+02   -2.10325e+02   -6.88230e+01    3.68174e-06

           Step           Time
       37660000    75320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64665e+03    1.85641e+04    1.24504e+04    1.12100e+03   -3.04632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36362e+03    1.04017e+05    2.79355e+05   -1.71353e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21361e+04   -1.72964e+06    3.49650e+05   -1.37999e+06   -1.13843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.10663e+02   -6.80887e+00    3.63543e-06

           Step           Time
       37665000    75330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40837e+03    1.80432e+04    1.24401e+04    1.12155e+03   -2.87558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50301e+03    1.03633e+05    2.78640e+05   -1.71269e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21434e+04   -1.73302e+06    3.48220e+05   -1.38480e+06   -1.13842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.10457e+02   -1.30794e+02    3.64460e-06

           Step           Time
       37670000    75340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52632e+03    1.86270e+04    1.24572e+04    1.09734e+03   -2.82817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52238e+03    1.04406e+05    2.78908e+05   -1.71826e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22479e+04   -1.72816e+06    3.48552e+05   -1.37960e+06   -1.13831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.11826e+02    3.81838e+01    3.91992e-06

           Step           Time
       37675000    75350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47097e+03    1.83417e+04    1.22943e+04    1.14200e+03   -2.91088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61278e+03    1.04253e+05    2.79149e+05   -1.71743e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20145e+04   -1.73144e+06    3.49735e+05   -1.38170e+06   -1.13836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.11623e+02    5.90020e+01    3.61959e-06

           Step           Time
       37680000    75360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61850e+03    1.84160e+04    1.23544e+04    1.00617e+03   -2.83564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51039e+03    1.03974e+05    2.77525e+05   -1.71764e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19757e+04   -1.73172e+06    3.48915e+05   -1.38281e+06   -1.13833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11675e+02   -9.25627e+01    3.51696e-06

           Step           Time
       37685000    75370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51121e+03    1.84448e+04    1.25656e+04    1.11995e+03   -2.92797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55224e+03    1.04409e+05    2.76702e+05   -1.71199e+04   -2.14559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22845e+04   -1.72805e+06    3.50143e+05   -1.37790e+06   -1.13830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14240e+02   -2.10284e+02   -7.81322e+01    3.79741e-06

           Step           Time
       37690000    75380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40625e+03    1.80512e+04    1.24216e+04    1.12042e+03   -2.85749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53925e+03    1.03818e+05    2.80923e+05   -1.71451e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19462e+04   -1.73137e+06    3.47800e+05   -1.38357e+06   -1.13827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.10903e+02    8.76622e+01    3.62353e-06

           Step           Time
       37695000    75390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66276e+03    1.81513e+04    1.26389e+04    1.11832e+03   -2.82833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55481e+03    1.03889e+05    2.80025e+05   -1.72109e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22460e+04   -1.73056e+06    3.49300e+05   -1.38126e+06   -1.13824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.12524e+02    8.17269e+01    3.93222e-06

           Step           Time
       37700000    75400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51305e+03    1.83630e+04    1.23184e+04    1.03496e+03   -2.83937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38653e+03    1.04180e+05    2.78094e+05   -1.71408e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21319e+04   -1.72960e+06    3.47275e+05   -1.38233e+06   -1.13820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.10799e+02   -8.78820e+01    3.46204e-06

           Step           Time
       37705000    75410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52389e+03    1.85098e+04    1.24874e+04    1.02325e+03   -2.73593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49745e+03    1.04249e+05    2.79043e+05   -1.71274e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20812e+04   -1.72815e+06    3.48523e+05   -1.37963e+06   -1.13817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.10471e+02    1.77178e+01    3.79022e-06

           Step           Time
       37710000    75420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57130e+03    1.83903e+04    1.24224e+04    1.14280e+03   -2.89516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50433e+03    1.04023e+05    2.80850e+05   -1.71449e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21704e+04   -1.73029e+06    3.47111e+05   -1.38318e+06   -1.13815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11518e+02   -2.10900e+02    2.47830e+01    3.67941e-06

           Step           Time
       37715000    75430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51950e+03    1.83417e+04    1.24800e+04    1.06142e+03   -2.85802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41431e+03    1.04318e+05    2.80520e+05   -1.71425e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20843e+04   -1.73023e+06    3.50042e+05   -1.38019e+06   -1.13814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14149e+02   -2.10840e+02    4.62337e+01    3.63179e-06

           Step           Time
       37720000    75440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32733e+03    1.85060e+04    1.23522e+04    1.01132e+03   -2.92166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50523e+03    1.04064e+05    2.77936e+05   -1.71590e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20106e+04   -1.72982e+06    3.47898e+05   -1.38192e+06   -1.13807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11246e+02   -1.82511e+01    3.65020e-06

           Step           Time
       37725000    75450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50431e+03    1.86622e+04    1.22651e+04    1.09351e+03   -2.88104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47405e+03    1.04091e+05    2.78353e+05   -1.71669e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22074e+04   -1.72858e+06    3.49003e+05   -1.37957e+06   -1.13807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11440e+02    3.63981e+01    3.71712e-06

           Step           Time
       37730000    75460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53019e+03    1.80549e+04    1.23632e+04    1.12480e+03   -2.90360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55541e+03    1.04929e+05    2.80464e+05   -1.71389e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20929e+04   -1.72874e+06    3.49212e+05   -1.37953e+06   -1.13803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10753e+02    5.55571e+01    3.61281e-06

           Step           Time
       37735000    75470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42463e+03    1.81237e+04    1.25893e+04    1.10259e+03   -2.92017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52025e+03    1.04960e+05    2.78759e+05   -1.71905e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21287e+04   -1.72982e+06    3.48248e+05   -1.38158e+06   -1.13797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.12022e+02   -9.24224e+00    3.71114e-06

           Step           Time
       37740000    75480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62340e+03    1.80644e+04    1.26358e+04    1.12056e+03   -2.94446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49322e+03    1.04783e+05    2.77167e+05   -1.71614e+04   -2.14593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20972e+04   -1.72805e+06    3.49986e+05   -1.37807e+06   -1.13798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14099e+02   -2.11306e+02   -8.60444e+01    3.69296e-06

           Step           Time
       37745000    75490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52031e+03    1.82839e+04    1.24737e+04    1.11242e+03   -2.97271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56501e+03    1.04589e+05    2.78614e+05   -1.71671e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21756e+04   -1.72875e+06    3.47657e+05   -1.38110e+06   -1.13791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.11445e+02    4.91399e+01    3.81485e-06

           Step           Time
       37750000    75500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50950e+03    1.84645e+04    1.24596e+04    1.07020e+03   -2.90965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50522e+03    1.05018e+05    2.76821e+05   -1.71595e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19853e+04   -1.73071e+06    3.48918e+05   -1.38179e+06   -1.13787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11257e+02   -1.08487e+02    3.60431e-06

           Step           Time
       37755000    75510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53920e+03    1.82451e+04    1.24461e+04    1.03573e+03   -2.79774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50682e+03    1.04565e+05    2.80324e+05   -1.71734e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20379e+04   -1.73112e+06    3.47739e+05   -1.38338e+06   -1.13781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12083e+02   -2.11599e+02    3.87321e+01    3.66905e-06

           Step           Time
       37760000    75520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58751e+03    1.81273e+04    1.21845e+04    1.08161e+03   -2.81104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55523e+03    1.05030e+05    2.79944e+05   -1.72109e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21404e+04   -1.73141e+06    3.48152e+05   -1.38326e+06   -1.13783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.12525e+02    3.07871e+01    3.63111e-06

           Step           Time
       37765000    75530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58936e+03    1.85323e+04    1.24150e+04    9.82046e+02   -2.92418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46396e+03    1.04596e+05    2.79097e+05   -1.71359e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20992e+04   -1.72903e+06    3.49681e+05   -1.37935e+06   -1.13782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.10678e+02   -3.95113e+00    3.54031e-06

           Step           Time
       37770000    75540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54299e+03    1.80438e+04    1.25361e+04    1.03177e+03   -2.81546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69627e+03    1.04363e+05    2.78810e+05   -1.71672e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21344e+04   -1.73082e+06    3.47786e+05   -1.38303e+06   -1.13777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.11448e+02    7.48838e+01    3.69396e-06

           Step           Time
       37775000    75550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68927e+03    1.82931e+04    1.24508e+04    1.17078e+03   -2.82333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35660e+03    1.04305e+05    2.78692e+05   -1.71500e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20967e+04   -1.72921e+06    3.48380e+05   -1.38083e+06   -1.13772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.11025e+02   -1.32305e+01    3.74749e-06

           Step           Time
       37780000    75560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33104e+03    1.83891e+04    1.23528e+04    1.07816e+03   -2.85316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46123e+03    1.04365e+05    2.79961e+05   -1.71714e+04   -2.15230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20099e+04   -1.73238e+06    3.49191e+05   -1.38319e+06   -1.13770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.11550e+02   -1.08074e+01    3.58059e-06

           Step           Time
       37785000    75570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59047e+03    1.84183e+04    1.25811e+04    1.09253e+03   -2.91220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42246e+03    1.04346e+05    2.81787e+05   -1.71628e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22002e+04   -1.72963e+06    3.48288e+05   -1.38134e+06   -1.13764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.11340e+02    3.33111e+01    3.63250e-06

           Step           Time
       37790000    75580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40289e+03    1.85248e+04    1.24830e+04    1.12771e+03   -2.84882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55626e+03    1.04408e+05    2.77754e+05   -1.71466e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.72785e+06    3.50240e+05   -1.37761e+06   -1.13768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14327e+02   -2.10941e+02    7.51563e+01    3.71968e-06

Writing checkpoint, step 37793900 at Thu Dec 14 05:29:24 2023


           Step           Time
       37795000    75590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53463e+03    1.79343e+04    1.24416e+04    1.14150e+03   -2.93277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57160e+03    1.04915e+05    2.80092e+05   -1.71755e+04   -2.15325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22061e+04   -1.73252e+06    3.48554e+05   -1.38397e+06   -1.13764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11651e+02    7.34545e+01    3.57028e-06

           Step           Time
       37800000    75600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56543e+03    1.83563e+04    1.24941e+04    1.02043e+03   -2.91441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64305e+03    1.04366e+05    2.79941e+05   -1.71875e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21021e+04   -1.72908e+06    3.49274e+05   -1.37981e+06   -1.13758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.11948e+02    8.49629e+01    3.77323e-06

           Step           Time
       37805000    75610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36364e+03    1.81521e+04    1.23843e+04    1.06637e+03   -2.86177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62450e+03    1.04552e+05    2.79606e+05   -1.71732e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19663e+04   -1.73175e+06    3.48486e+05   -1.38327e+06   -1.13757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.11595e+02    1.08780e+01    3.65774e-06

           Step           Time
       37810000    75620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68482e+03    1.81715e+04    1.22475e+04    1.05881e+03   -2.88554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49778e+03    1.04622e+05    2.80700e+05   -1.71514e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22710e+04   -1.72667e+06    3.47944e+05   -1.37872e+06   -1.13756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.11059e+02    1.02152e+02    3.64295e-06

           Step           Time
       37815000    75630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54464e+03    1.80662e+04    1.24990e+04    1.05732e+03   -2.89944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48491e+03    1.04529e+05    2.76816e+05   -1.70944e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22480e+04   -1.72882e+06    3.47313e+05   -1.38151e+06   -1.13749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11700e+02   -2.09659e+02   -1.39672e+02    3.66936e-06

           Step           Time
       37820000    75640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28002e+03    1.83874e+04    1.23515e+04    1.05590e+03   -2.88259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52845e+03    1.04853e+05    2.78975e+05   -1.71766e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20330e+04   -1.73051e+06    3.47155e+05   -1.38335e+06   -1.13748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11558e+02   -2.11678e+02    7.63872e+01    3.84400e-06

           Step           Time
       37825000    75650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65751e+03    1.85154e+04    1.22111e+04    1.02723e+03   -2.94863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44066e+03    1.04344e+05    2.80526e+05   -1.71374e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20405e+04   -1.73016e+06    3.48631e+05   -1.38153e+06   -1.13743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10716e+02    4.91752e+01    3.69536e-06

           Step           Time
       37830000    75660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57295e+03    1.79902e+04    1.25022e+04    1.18499e+03   -2.84849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49004e+03    1.05077e+05    2.75882e+05   -1.71600e+04   -2.14513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22573e+04   -1.72818e+06    3.47204e+05   -1.38098e+06   -1.13747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11602e+02   -2.11270e+02   -6.11207e+01    3.72762e-06

           Step           Time
       37835000    75670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73466e+03    1.82549e+04    1.22729e+04    1.08437e+03   -2.91799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46087e+03    1.03950e+05    2.79667e+05   -1.71641e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20847e+04   -1.73012e+06    3.47859e+05   -1.38226e+06   -1.13745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12190e+02   -2.11371e+02   -2.07573e+01    3.76426e-06

           Step           Time
       37840000    75680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62087e+03    1.81564e+04    1.24830e+04    1.12179e+03   -2.85137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43974e+03    1.04801e+05    2.81128e+05   -1.71890e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21919e+04   -1.73014e+06    3.48220e+05   -1.38192e+06   -1.13741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.11983e+02    1.13481e+02    3.61810e-06

           Step           Time
       37845000    75690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32432e+03    1.86336e+04    1.22495e+04    1.11218e+03   -2.85814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49846e+03    1.04730e+05    2.76975e+05   -1.71701e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21272e+04   -1.73075e+06    3.50701e+05   -1.38005e+06   -1.13738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14741e+02   -2.11519e+02   -3.67773e+01    3.73675e-06

           Step           Time
       37850000    75700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43485e+03    1.80250e+04    1.24629e+04    1.07338e+03   -2.81953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55724e+03    1.04829e+05    2.79800e+05   -1.71698e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.72843e+06    3.48818e+05   -1.37962e+06   -1.13730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11512e+02    6.14124e+01    3.70231e-06

           Step           Time
       37855000    75710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71537e+03    1.80188e+04    1.24793e+04    1.11076e+03   -2.90605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54839e+03    1.04679e+05    2.79437e+05   -1.72026e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18912e+04   -1.72971e+06    3.48034e+05   -1.38168e+06   -1.13726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.12320e+02    5.10634e+01    3.45817e-06

           Step           Time
       37860000    75720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40040e+03    1.85056e+04    1.23934e+04    1.05286e+03   -2.90794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38451e+03    1.04140e+05    2.78260e+05   -1.71629e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19900e+04   -1.73223e+06    3.48548e+05   -1.38368e+06   -1.13729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.11343e+02   -7.54961e+01    3.61458e-06

           Step           Time
       37865000    75730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65938e+03    1.79398e+04    1.23183e+04    1.06960e+03   -2.91488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57114e+03    1.04750e+05    2.80010e+05   -1.71681e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19856e+04   -1.72950e+06    3.47855e+05   -1.38165e+06   -1.13723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12187e+02   -2.11471e+02    2.56818e+01    3.64000e-06

           Step           Time
       37870000    75740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64850e+03    1.79598e+04    1.25147e+04    1.15230e+03   -2.96799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46609e+03    1.04011e+05    2.79410e+05   -1.71675e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20497e+04   -1.73303e+06    3.47686e+05   -1.38535e+06   -1.13719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.11456e+02   -6.45139e+00    3.61063e-06

           Step           Time
       37875000    75750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62497e+03    1.84025e+04    1.23318e+04    1.04919e+03   -2.79604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40229e+03    1.04294e+05    2.78743e+05   -1.71749e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19438e+04   -1.73069e+06    3.50003e+05   -1.38069e+06   -1.13716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14115e+02   -2.11638e+02   -3.55614e+01    3.78993e-06

           Step           Time
       37880000    75760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50131e+03    1.79693e+04    1.23383e+04    1.14797e+03   -2.87801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45584e+03    1.04303e+05    2.79579e+05   -1.71561e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20287e+04   -1.72932e+06    3.47695e+05   -1.38162e+06   -1.13712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12043e+02   -2.11174e+02   -9.72406e+00    3.71112e-06

           Step           Time
       37885000    75770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41153e+03    1.84102e+04    1.24171e+04    1.11990e+03   -2.99052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54418e+03    1.04588e+05    2.76649e+05   -1.71902e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18752e+04   -1.72921e+06    3.48100e+05   -1.38111e+06   -1.13709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.12015e+02   -5.87664e+01    3.45479e-06

           Step           Time
       37890000    75780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59898e+03    1.82506e+04    1.23772e+04    1.13959e+03   -3.00163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57256e+03    1.04500e+05    2.79593e+05   -1.71553e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19932e+04   -1.72961e+06    3.47438e+05   -1.38217e+06   -1.13706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11812e+02   -2.11154e+02    3.41381e+01    3.60520e-06

           Step           Time
       37895000    75790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43181e+03    1.82395e+04    1.24133e+04    1.06801e+03   -2.86480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52140e+03    1.04777e+05    2.77227e+05   -1.71648e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23492e+04   -1.72850e+06    3.49695e+05   -1.37881e+06   -1.13704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.11389e+02   -3.61970e+01    3.60148e-06

           Step           Time
       37900000    75800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41315e+03    1.86144e+04    1.24529e+04    1.08052e+03   -2.83155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42931e+03    1.04478e+05    2.82145e+05   -1.71734e+04   -2.15391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18543e+04   -1.73145e+06    3.48450e+05   -1.38300e+06   -1.13698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11601e+02    1.22888e+02    3.65966e-06

           Step           Time
       37905000    75810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33816e+03    1.82332e+04    1.23539e+04    1.10149e+03   -2.93174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52631e+03    1.04815e+05    2.79353e+05   -1.71807e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18359e+04   -1.73122e+06    3.50080e+05   -1.38114e+06   -1.13702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14184e+02   -2.11779e+02    2.82414e+01    3.72391e-06

           Step           Time
       37910000    75820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57287e+03    1.79066e+04    1.23721e+04    1.15448e+03   -2.83366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42506e+03    1.04688e+05    2.80656e+05   -1.71683e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20622e+04   -1.72974e+06    3.48753e+05   -1.38098e+06   -1.13696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.11474e+02    4.62879e+01    3.54837e-06

           Step           Time
       37915000    75830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37170e+03    1.83252e+04    1.22941e+04    1.09190e+03   -2.88599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52953e+03    1.04656e+05    2.79813e+05   -1.71569e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20583e+04   -1.73159e+06    3.49073e+05   -1.38252e+06   -1.13691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11195e+02    3.15260e+00    3.70639e-06

           Step           Time
       37920000    75840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41810e+03    1.82518e+04    1.24552e+04    1.11246e+03   -2.81879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53289e+03    1.04295e+05    2.80047e+05   -1.71926e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22254e+04   -1.73045e+06    3.49010e+05   -1.38144e+06   -1.13691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.12072e+02    5.77188e+01    3.50435e-06

           Step           Time
       37925000    75850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72589e+03    1.84622e+04    1.23326e+04    1.02441e+03   -2.96476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33019e+03    1.04160e+05    2.78212e+05   -1.71872e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21411e+04   -1.72975e+06    3.50059e+05   -1.37969e+06   -1.13685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14164e+02   -2.11940e+02   -2.49127e+01    3.61645e-06

           Step           Time
       37930000    75860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56946e+03    1.78273e+04    1.23853e+04    1.10372e+03   -3.01978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50740e+03    1.04887e+05    2.79364e+05   -1.71514e+04   -2.15382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22337e+04   -1.73411e+06    3.47403e+05   -1.38671e+06   -1.13679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11780e+02   -2.11058e+02   -5.74924e+01    3.54060e-06

           Step           Time
       37935000    75870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57288e+03    1.81488e+04    1.24342e+04    1.13620e+03   -2.94818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54458e+03    1.04468e+05    2.76222e+05   -1.71455e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20853e+04   -1.73028e+06    3.49677e+05   -1.38061e+06   -1.13676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.10915e+02   -9.62999e+01    3.58861e-06

           Step           Time
       37940000    75880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59763e+03    1.82052e+04    1.25846e+04    1.02831e+03   -2.93719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52756e+03    1.04563e+05    2.77512e+05   -1.70914e+04   -2.14461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21988e+04   -1.72642e+06    3.47684e+05   -1.37874e+06   -1.13677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12033e+02   -2.09587e+02   -6.85227e+01    3.68241e-06

           Step           Time
       37945000    75890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34949e+03    1.83799e+04    1.24719e+04    1.07796e+03   -2.88177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56398e+03    1.04683e+05    2.78844e+05   -1.71695e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22045e+04   -1.72969e+06    3.48745e+05   -1.38095e+06   -1.13671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11503e+02    7.98817e+01    3.72462e-06

           Step           Time
       37950000    75900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57289e+03    1.84988e+04    1.24718e+04    1.15354e+03   -3.00689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46874e+03    1.04890e+05    2.80691e+05   -1.71582e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20388e+04   -1.72951e+06    3.48288e+05   -1.38123e+06   -1.13664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.11226e+02    6.22101e+01    3.65769e-06

           Step           Time
       37955000    75910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58597e+03    1.83483e+04    1.23544e+04    1.10989e+03   -2.93762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55115e+03    1.04427e+05    2.78549e+05   -1.71351e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19613e+04   -1.72819e+06    3.48785e+05   -1.37941e+06   -1.13664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10658e+02   -3.56769e+01    3.68053e-06

           Step           Time
       37960000    75920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63904e+03    1.82986e+04    1.26188e+04    1.05388e+03   -2.93787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53875e+03    1.04031e+05    2.80306e+05   -1.71975e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20169e+04   -1.73168e+06    3.47931e+05   -1.38375e+06   -1.13662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.12193e+02    3.89106e+01    3.53103e-06

           Step           Time
       37965000    75930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33884e+03    1.82138e+04    1.22378e+04    1.07467e+03   -2.93092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59242e+03    1.04268e+05    2.74408e+05   -1.71307e+04   -2.14153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22425e+04   -1.72722e+06    3.49360e+05   -1.37786e+06   -1.13661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.10550e+02   -1.35371e+02    3.63350e-06

           Step           Time
       37970000    75940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50655e+03    1.83179e+04    1.23548e+04    1.06613e+03   -2.89169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66346e+03    1.04569e+05    2.78714e+05   -1.71756e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19600e+04   -1.73078e+06    3.50190e+05   -1.38059e+06   -1.13654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14282e+02   -2.11654e+02    9.04631e+01    3.65233e-06

           Step           Time
       37975000    75950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57285e+03    1.81874e+04    1.23844e+04    1.14845e+03   -2.84164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46605e+03    1.04016e+05    2.77913e+05   -1.71357e+04   -2.14667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21458e+04   -1.72881e+06    3.47798e+05   -1.38101e+06   -1.13651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.10672e+02   -9.20736e+01    3.61451e-06

           Step           Time
       37980000    75960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56654e+03    1.81166e+04    1.23879e+04    1.20007e+03   -2.81929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58828e+03    1.04547e+05    2.81006e+05   -1.71324e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20973e+04   -1.72977e+06    3.49643e+05   -1.38013e+06   -1.13649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.10593e+02    2.63283e+01    3.62503e-06

           Step           Time
       37985000    75970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86586e+03    1.87774e+04    1.27234e+04    1.07615e+03   -2.89181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.27349e+03    1.04648e+05    2.80372e+05   -1.71695e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21199e+04   -1.72916e+06    3.50904e+05   -1.37826e+06   -1.13645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14923e+02   -2.11503e+02   -3.73405e+01    3.55653e-06

           Step           Time
       37990000    75980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71419e+03    1.86575e+04    1.23683e+04    1.08032e+03   -2.84542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45892e+03    1.04431e+05    2.79714e+05   -1.71958e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21360e+04   -1.73029e+06    3.48380e+05   -1.38191e+06   -1.13636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.12152e+02    4.34178e+00    3.78064e-06

           Step           Time
       37995000    75990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51224e+03    1.85168e+04    1.24110e+04    1.12824e+03   -2.88729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50934e+03    1.04740e+05    2.80890e+05   -1.71615e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21855e+04   -1.72597e+06    3.49085e+05   -1.37689e+06   -1.13634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11307e+02    1.53585e+02    3.78010e-06

           Step           Time
       38000000    76000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67043e+03    1.79907e+04    1.23523e+04    1.12505e+03   -2.89405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38186e+03    1.04526e+05    2.77571e+05   -1.71628e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22055e+04   -1.72991e+06    3.48744e+05   -1.38116e+06   -1.13631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11339e+02   -1.32528e+02    3.82891e-06

           Step           Time
       38005000    76010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43124e+03    1.82633e+04    1.24639e+04    1.14585e+03   -2.84128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51591e+03    1.04599e+05    2.79824e+05   -1.71340e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21471e+04   -1.72755e+06    3.49429e+05   -1.37812e+06   -1.13633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.10631e+02    9.59464e+01    3.69471e-06

           Step           Time
       38010000    76020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77775e+03    1.83900e+04    1.25054e+04    1.07400e+03   -2.93002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49413e+03    1.04512e+05    2.79924e+05   -1.71794e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20263e+04   -1.72808e+06    3.49283e+05   -1.37880e+06   -1.13625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13468e+02   -2.11748e+02    1.01978e+01    3.89549e-06

           Step           Time
       38015000    76030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52739e+03    1.80474e+04    1.23967e+04    1.04919e+03   -2.85270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48766e+03    1.04543e+05    2.81239e+05   -1.71455e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20110e+04   -1.73021e+06    3.48639e+05   -1.38157e+06   -1.13624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10915e+02    5.55561e+01    3.70488e-06

           Step           Time
       38020000    76040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77019e+03    1.81678e+04    1.25210e+04    1.11485e+03   -2.85409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40852e+03    1.04196e+05    2.79480e+05   -1.71677e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23375e+04   -1.72924e+06    3.47680e+05   -1.38156e+06   -1.13619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.11461e+02   -2.26376e+01    3.92824e-06

           Step           Time
       38025000    76050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42984e+03    1.86231e+04    1.23476e+04    1.10887e+03   -2.86342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41226e+03    1.04567e+05    2.77832e+05   -1.71519e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.72972e+06    3.49654e+05   -1.38006e+06   -1.13619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11072e+02   -4.60216e+01    3.70093e-06

           Step           Time
       38030000    76060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64890e+03    1.83724e+04    1.24897e+04    1.04631e+03   -2.84099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50209e+03    1.04249e+05    2.80911e+05   -1.71850e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20317e+04   -1.73040e+06    3.48450e+05   -1.38195e+06   -1.13611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11886e+02    1.18848e+01    3.79308e-06

           Step           Time
       38035000    76070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33091e+03    1.75756e+04    1.26677e+04    1.06609e+03   -2.83656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58003e+03    1.04514e+05    2.80772e+05   -1.72175e+04   -2.15496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20135e+04   -1.73449e+06    3.48807e+05   -1.38569e+06   -1.13614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.12686e+02    8.05581e+01    3.83171e-06

           Step           Time
       38040000    76080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36938e+03    1.82970e+04    1.24019e+04    1.12011e+03   -2.91725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48114e+03    1.04108e+05    2.80571e+05   -1.71341e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21792e+04   -1.73013e+06    3.49538e+05   -1.38060e+06   -1.13609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.10633e+02    4.49534e+01    3.75376e-06

           Step           Time
       38045000    76090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75174e+03    1.82729e+04    1.25410e+04    1.13599e+03   -2.96074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52986e+03    1.04505e+05    2.80176e+05   -1.71539e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21160e+04   -1.73091e+06    3.50475e+05   -1.38044e+06   -1.13607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14537e+02   -2.11121e+02    2.88957e+01    3.74433e-06

           Step           Time
       38050000    76100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60236e+03    1.85161e+04    1.24805e+04    1.05236e+03   -2.96668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31565e+03    1.04292e+05    2.77999e+05   -1.72057e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17412e+04   -1.72994e+06    3.48663e+05   -1.38128e+06   -1.13603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.12397e+02   -4.33820e+01    3.68623e-06

           Step           Time
       38055000    76110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53707e+03    1.81978e+04    1.24067e+04    1.02694e+03   -2.90213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60651e+03    1.04105e+05    2.78860e+05   -1.71902e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21289e+04   -1.72877e+06    3.49449e+05   -1.37933e+06   -1.13603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.12015e+02    6.35420e+01    3.77771e-06

           Step           Time
       38060000    76120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.09309e+03    1.82823e+04    1.26228e+04    1.03631e+03   -2.92623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52290e+03    1.04218e+05    2.79711e+05   -1.71549e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21998e+04   -1.73059e+06    3.48370e+05   -1.38222e+06   -1.13602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.11146e+02    3.06937e+01    3.61144e-06

           Step           Time
       38065000    76130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74372e+03    1.84032e+04    1.24948e+04    1.11896e+03   -2.91754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49405e+03    1.04206e+05    2.78232e+05   -1.71335e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21842e+04   -1.72721e+06    3.51034e+05   -1.37618e+06   -1.13598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15039e+02   -2.10620e+02   -2.12209e+01    3.59455e-06

           Step           Time
       38070000    76140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62911e+03    1.81655e+04    1.25201e+04    1.01869e+03   -2.95070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40968e+03    1.04080e+05    2.82888e+05   -1.71552e+04   -2.15524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22430e+04   -1.73239e+06    3.46387e+05   -1.38600e+06   -1.13593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10869e+02   -2.11153e+02    1.16383e+02    3.52960e-06

           Step           Time
       38075000    76150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44444e+03    1.79867e+04    1.24510e+04    1.09628e+03   -2.94354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49887e+03    1.04581e+05    2.79067e+05   -1.71742e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20598e+04   -1.72988e+06    3.50213e+05   -1.37966e+06   -1.13598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14302e+02   -2.11620e+02    9.76991e+00    3.63403e-06

           Step           Time
       38080000    76160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62556e+03    1.78475e+04    1.24569e+04    1.15871e+03   -2.99020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47310e+03    1.04182e+05    2.78665e+05   -1.71366e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19978e+04   -1.72986e+06    3.48627e+05   -1.38124e+06   -1.13595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.10695e+02   -6.23462e+01    3.82184e-06

           Step           Time
       38085000    76170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40162e+03    1.82101e+04    1.24686e+04    1.13052e+03   -2.84059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50387e+03    1.04263e+05    2.77959e+05   -1.71809e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21302e+04   -1.73200e+06    3.46947e+05   -1.38505e+06   -1.13587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11371e+02   -2.11785e+02   -8.64506e+01    3.64624e-06

           Step           Time
       38090000    76180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69496e+03    1.86797e+04    1.24851e+04    1.15522e+03   -3.01167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49169e+03    1.03825e+05    2.79402e+05   -1.71615e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19891e+04   -1.72901e+06    3.47649e+05   -1.38136e+06   -1.13576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.11307e+02   -3.24407e+01    3.74979e-06

           Step           Time
       38095000    76190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40667e+03    1.82264e+04    1.23718e+04    1.05990e+03   -2.95887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61032e+03    1.04524e+05    2.80054e+05   -1.71615e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22188e+04   -1.72928e+06    3.46191e+05   -1.38309e+06   -1.13572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.11308e+02    7.74583e+01    3.72038e-06

           Step           Time
       38100000    76200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54064e+03    1.84938e+04    1.25598e+04    1.12685e+03   -2.86318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50971e+03    1.04473e+05    2.77769e+05   -1.71729e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19522e+04   -1.72718e+06    3.47714e+05   -1.37946e+06   -1.13573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.11587e+02    3.98982e+01    3.77783e-06

           Step           Time
       38105000    76210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69884e+03    1.86710e+04    1.26224e+04    1.02756e+03   -2.96418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40168e+03    1.04656e+05    2.80860e+05   -1.71546e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22776e+04   -1.72605e+06    3.48179e+05   -1.37787e+06   -1.13565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11139e+02    8.24912e+01    3.68653e-06

           Step           Time
       38110000    76220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38217e+03    1.84656e+04    1.24404e+04    1.05978e+03   -2.92572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57945e+03    1.04496e+05    2.81065e+05   -1.71591e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21067e+04   -1.72987e+06    3.48939e+05   -1.38093e+06   -1.13566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11248e+02    7.56279e+01    3.89688e-06

           Step           Time
       38115000    76230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75023e+03    1.82299e+04    1.24145e+04    1.15260e+03   -2.93481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58810e+03    1.04364e+05    2.80329e+05   -1.72006e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21878e+04   -1.72964e+06    3.48592e+05   -1.38105e+06   -1.13563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.12270e+02    9.48379e+01    3.51540e-06

           Step           Time
       38120000    76240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60901e+03    1.75457e+04    1.25783e+04    1.07132e+03   -2.90605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63858e+03    1.05006e+05    2.79193e+05   -1.71623e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22137e+04   -1.73167e+06    3.48206e+05   -1.38346e+06   -1.13563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.11328e+02    3.79926e+00    3.80099e-06

           Step           Time
       38125000    76250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63306e+03    1.86638e+04    1.23936e+04    1.00135e+03   -2.93351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41154e+03    1.04075e+05    2.81393e+05   -1.71726e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.72957e+06    3.48872e+05   -1.38069e+06   -1.13557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11581e+02    4.60927e+01    3.68385e-06

           Step           Time
       38130000    76260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46032e+03    1.82638e+04    1.25906e+04    1.09280e+03   -2.89868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60751e+03    1.04746e+05    2.79638e+05   -1.71314e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21643e+04   -1.72935e+06    3.50983e+05   -1.37837e+06   -1.13558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14993e+02   -2.10569e+02    6.78352e+01    3.72166e-06

           Step           Time
       38135000    76270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55950e+03    1.83488e+04    1.26202e+04    1.10938e+03   -3.07402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44398e+03    1.04367e+05    2.80038e+05   -1.71730e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19403e+04   -1.72967e+06    3.50912e+05   -1.37876e+06   -1.13557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14930e+02   -2.11590e+02    1.72334e+01    3.80504e-06

           Step           Time
       38140000    76280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42172e+03    1.83214e+04    1.23868e+04    1.08259e+03   -2.85846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47775e+03    1.04141e+05    2.79758e+05   -1.71660e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20465e+04   -1.73241e+06    3.47909e+05   -1.38450e+06   -1.13551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.11418e+02    2.02621e+01    3.64323e-06

           Step           Time
       38145000    76290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38733e+03    1.79086e+04    1.25095e+04    1.13959e+03   -2.91897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59083e+03    1.04431e+05    2.79877e+05   -1.71922e+04   -2.15291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19631e+04   -1.73321e+06    3.48716e+05   -1.38450e+06   -1.13552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.12063e+02    5.45194e+01    3.59890e-06

           Step           Time
       38150000    76300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68091e+03    1.83128e+04    1.24489e+04    1.15159e+03   -2.90904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47984e+03    1.04003e+05    2.79408e+05   -1.71808e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21282e+04   -1.72896e+06    3.49785e+05   -1.37917e+06   -1.13548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.11782e+02    4.91085e+01    3.94485e-06

           Step           Time
       38155000    76310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70426e+03    1.83838e+04    1.22894e+04    1.08250e+03   -2.89654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55983e+03    1.03644e+05    2.78068e+05   -1.71328e+04   -2.14618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21754e+04   -1.72831e+06    3.47128e+05   -1.38118e+06   -1.13545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11534e+02   -2.10602e+02   -4.73433e+01    3.61022e-06

           Step           Time
       38160000    76320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66504e+03    1.83463e+04    1.24272e+04    1.10977e+03   -2.94992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37722e+03    1.04467e+05    2.79497e+05   -1.71758e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18386e+04   -1.73196e+06    3.48668e+05   -1.38329e+06   -1.13545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11659e+02   -3.23598e-01    3.63837e-06

           Step           Time
       38165000    76330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50480e+03    1.80154e+04    1.26179e+04    1.07385e+03   -2.85877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45584e+03    1.04486e+05    2.80188e+05   -1.72102e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.73155e+06    3.48072e+05   -1.38348e+06   -1.13541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.12508e+02    8.12832e+01    3.66042e-06

           Step           Time
       38170000    76340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23880e+03    1.83036e+04    1.24535e+04    1.13487e+03   -3.06331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62593e+03    1.04580e+05    2.75578e+05   -1.71264e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19778e+04   -1.73206e+06    3.48144e+05   -1.38392e+06   -1.13539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.10444e+02   -7.00763e+01    3.70960e-06

           Step           Time
       38175000    76350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42416e+03    1.82149e+04    1.23683e+04    1.03931e+03   -2.96499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49256e+03    1.04301e+05    2.79931e+05   -1.71339e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20441e+04   -1.73019e+06    3.48825e+05   -1.38137e+06   -1.13536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.10628e+02    5.01872e+01    3.77501e-06

           Step           Time
       38180000    76360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77916e+03    1.81484e+04    1.25848e+04    1.12821e+03   -2.98179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38937e+03    1.03932e+05    2.78149e+05   -1.71371e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20359e+04   -1.73011e+06    3.48002e+05   -1.38211e+06   -1.13531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10709e+02   -1.31304e+02    3.69890e-06

           Step           Time
       38185000    76370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54683e+03    1.83750e+04    1.25517e+04    1.07903e+03   -2.91672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52251e+03    1.04116e+05    2.77208e+05   -1.71540e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20090e+04   -1.72930e+06    3.48209e+05   -1.38109e+06   -1.13528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.11123e+02   -7.66248e+01    3.73707e-06

           Step           Time
       38190000    76380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54862e+03    1.85423e+04    1.23659e+04    1.09176e+03   -3.03749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53636e+03    1.04173e+05    2.78069e+05   -1.71607e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20934e+04   -1.72940e+06    3.50157e+05   -1.37925e+06   -1.13523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14252e+02   -2.11287e+02   -1.40877e+01    3.80528e-06

           Step           Time
       38195000    76390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43307e+03    1.83558e+04    1.27131e+04    1.09477e+03   -2.92912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51191e+03    1.03782e+05    2.78228e+05   -1.71666e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18383e+04   -1.73075e+06    3.49227e+05   -1.38152e+06   -1.13524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11432e+02   -3.85726e+01    3.56749e-06

           Step           Time
       38200000    76400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26204e+03    1.84012e+04    1.24236e+04    1.14200e+03   -2.97005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50528e+03    1.03931e+05    2.79734e+05   -1.71636e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21833e+04   -1.73129e+06    3.50196e+05   -1.38109e+06   -1.13520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14288e+02   -2.11359e+02    2.39176e+01    3.75647e-06

           Step           Time
       38205000    76410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72177e+03    1.82663e+04    1.24255e+04    1.05528e+03   -2.93499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46357e+03    1.03889e+05    2.76512e+05   -1.71307e+04   -2.14562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19407e+04   -1.72941e+06    3.49557e+05   -1.37985e+06   -1.13517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.10550e+02   -4.51544e+01    3.72815e-06

           Step           Time
       38210000    76420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85567e+03    1.85599e+04    1.25544e+04    1.09620e+03   -3.06435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39919e+03    1.03947e+05    2.79950e+05   -1.71650e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21202e+04   -1.72889e+06    3.48374e+05   -1.38052e+06   -1.13509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.11393e+02    2.09142e+01    3.60692e-06

           Step           Time
       38215000    76430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45166e+03    1.82680e+04    1.23415e+04    1.12255e+03   -2.97124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50929e+03    1.04490e+05    2.80855e+05   -1.71738e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20105e+04   -1.73106e+06    3.49088e+05   -1.38197e+06   -1.13509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.11611e+02    3.50786e+01    3.68877e-06

           Step           Time
       38220000    76440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66443e+03    1.81743e+04    1.27685e+04    1.03812e+03   -2.91169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57358e+03    1.04157e+05    2.80676e+05   -1.71465e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22268e+04   -1.72813e+06    3.49232e+05   -1.37890e+06   -1.13503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.10938e+02    9.80035e+01    3.77391e-06

           Step           Time
       38225000    76450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48415e+03    1.80784e+04    1.24747e+04    1.14048e+03   -3.01797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53493e+03    1.04493e+05    2.80378e+05   -1.72239e+04   -2.15387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20005e+04   -1.73352e+06    3.48074e+05   -1.38545e+06   -1.13500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.12846e+02    9.10180e+01    3.79081e-06

           Step           Time
       38230000    76460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73850e+03    1.81691e+04    1.26182e+04    1.03318e+03   -2.96454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54809e+03    1.03974e+05    2.81827e+05   -1.71821e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21520e+04   -1.72892e+06    3.49816e+05   -1.37910e+06   -1.13496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.11814e+02    1.29952e+02    3.78793e-06

           Step           Time
       38235000    76470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70593e+03    1.80567e+04    1.25364e+04    1.12484e+03   -2.92453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60536e+03    1.04268e+05    2.79252e+05   -1.71798e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19190e+04   -1.73216e+06    3.49690e+05   -1.38246e+06   -1.13494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.11757e+02   -5.13464e+01    3.77705e-06

           Step           Time
       38240000    76480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49216e+03    1.83970e+04    1.26668e+04    1.12416e+03   -3.03711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37716e+03    1.04354e+05    2.81478e+05   -1.71852e+04   -2.15258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19583e+04   -1.73095e+06    3.50817e+05   -1.38013e+06   -1.13493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14845e+02   -2.11891e+02    5.92872e+01    3.76284e-06

           Step           Time
       38245000    76490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84671e+03    1.83989e+04    1.27406e+04    1.07445e+03   -2.97644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44766e+03    1.04272e+05    2.77786e+05   -1.71855e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20736e+04   -1.72985e+06    3.49383e+05   -1.38047e+06   -1.13484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.11897e+02   -5.44445e+01    3.68871e-06

           Step           Time
       38250000    76500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43555e+03    1.83131e+04    1.24719e+04    1.05503e+03   -2.97216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50657e+03    1.04518e+05    2.80639e+05   -1.72020e+04   -2.15316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22132e+04   -1.73218e+06    3.48245e+05   -1.38394e+06   -1.13486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.12304e+02    1.17841e+02    3.68095e-06

           Step           Time
       38255000    76510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36124e+03    1.80170e+04    1.23977e+04    1.03223e+03   -2.89573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57518e+03    1.04355e+05    2.79769e+05   -1.70984e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22344e+04   -1.73041e+06    3.47758e+05   -1.38265e+06   -1.13482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.09757e+02    1.82935e+01    3.71361e-06

           Step           Time
       38260000    76520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56918e+03    1.83374e+04    1.23879e+04    1.06791e+03   -2.94611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42845e+03    1.03993e+05    2.79203e+05   -1.71530e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22575e+04   -1.73059e+06    3.47777e+05   -1.38281e+06   -1.13479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.11098e+02   -7.08515e+01    3.80505e-06

           Step           Time
       38265000    76530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46869e+03    1.86873e+04    1.24552e+04    1.06234e+03   -2.81551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53908e+03    1.03800e+05    2.80230e+05   -1.71600e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20686e+04   -1.73164e+06    3.49784e+05   -1.38185e+06   -1.13478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.11271e+02    8.51612e+01    3.64298e-06

           Step           Time
       38270000    76540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62428e+03    1.85660e+04    1.25832e+04    1.10919e+03   -2.86774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51470e+03    1.04126e+05    2.79735e+05   -1.71609e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20580e+04   -1.72840e+06    3.50013e+05   -1.37839e+06   -1.13474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14123e+02   -2.11294e+02    5.87895e+00    3.65816e-06

           Step           Time
       38275000    76550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49374e+03    1.81230e+04    1.22991e+04    1.03487e+03   -3.04097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59066e+03    1.04502e+05    2.78677e+05   -1.71648e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20430e+04   -1.73046e+06    3.49145e+05   -1.38131e+06   -1.13472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.11388e+02    4.45228e+00    3.62664e-06

           Step           Time
       38280000    76560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62634e+03    1.84991e+04    1.26583e+04    1.08248e+03   -2.97391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52697e+03    1.04315e+05    2.80045e+05   -1.71985e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20675e+04   -1.73076e+06    3.49196e+05   -1.38156e+06   -1.13468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.12219e+02    4.68583e+01    3.70546e-06

           Step           Time
       38285000    76570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40840e+03    1.84014e+04    1.24835e+04    1.03500e+03   -2.93510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53631e+03    1.04635e+05    2.78589e+05   -1.71391e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21797e+04   -1.72709e+06    3.50451e+05   -1.37664e+06   -1.13467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14517e+02   -2.10756e+02    6.19341e+00    3.76047e-06

           Step           Time
       38290000    76580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60578e+03    1.82500e+04    1.24744e+04    1.10949e+03   -2.93558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38293e+03    1.04203e+05    2.78399e+05   -1.71813e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20459e+04   -1.73035e+06    3.49926e+05   -1.38042e+06   -1.13467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14045e+02   -2.11795e+02   -3.67314e+01    3.65011e-06

           Step           Time
       38295000    76590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23524e+03    1.85750e+04    1.26145e+04    1.08373e+03   -2.95088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.72217e+03    1.05098e+05    2.78468e+05   -1.71007e+04   -2.14599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23369e+04   -1.72591e+06    3.50020e+05   -1.37589e+06   -1.13456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14130e+02   -2.09815e+02   -1.20533e+00    3.79848e-06

           Step           Time
       38300000    76600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42098e+03    1.84817e+04    1.24624e+04    1.05224e+03   -2.93083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47707e+03    1.04345e+05    2.77146e+05   -1.71590e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20574e+04   -1.72990e+06    3.50149e+05   -1.37976e+06   -1.13458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14245e+02   -2.11246e+02   -5.74808e+01    3.83457e-06

           Step           Time
       38305000    76610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61061e+03    1.85152e+04    1.25420e+04    1.04806e+03   -3.00420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57224e+03    1.04079e+05    2.78805e+05   -1.71757e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21422e+04   -1.72877e+06    3.48611e+05   -1.38016e+06   -1.13452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11656e+02   -4.82832e+00    3.76131e-06

           Step           Time
       38310000    76620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36933e+03    1.87451e+04    1.24085e+04    1.11711e+03   -3.00361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50571e+03    1.04450e+05    2.82504e+05   -1.71654e+04   -2.15373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20803e+04   -1.73072e+06    3.49308e+05   -1.38141e+06   -1.13449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.11404e+02    1.66495e+02    3.61484e-06

           Step           Time
       38315000    76630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62025e+03    1.85395e+04    1.23708e+04    1.12244e+03   -2.90782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36182e+03    1.04022e+05    2.79895e+05   -1.71668e+04   -2.15126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21059e+04   -1.73129e+06    3.47208e+05   -1.38408e+06   -1.13448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11606e+02   -2.11438e+02   -9.96297e-02    3.67284e-06

           Step           Time
       38320000    76640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27964e+03    1.84364e+04    1.23256e+04    1.03241e+03   -2.97365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50508e+03    1.04641e+05    2.77879e+05   -1.71689e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21923e+04   -1.72966e+06    3.49098e+05   -1.38056e+06   -1.13450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11489e+02    6.78232e+01    3.75601e-06

           Step           Time
       38325000    76650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60212e+03    1.81708e+04    1.21887e+04    1.07039e+03   -2.84791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48110e+03    1.04694e+05    2.79849e+05   -1.71494e+04   -2.15246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21396e+04   -1.73226e+06    3.49677e+05   -1.38259e+06   -1.13446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11010e+02   -3.37849e+01    3.82007e-06

           Step           Time
       38330000    76660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51772e+03    1.82446e+04    1.24237e+04    1.04642e+03   -2.96384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58345e+03    1.05288e+05    2.79796e+05   -1.71570e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20071e+04   -1.72984e+06    3.50188e+05   -1.37965e+06   -1.13441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14280e+02   -2.11195e+02    3.87883e+01    3.69473e-06

           Step           Time
       38335000    76670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48788e+03    1.82672e+04    1.24004e+04    1.08528e+03   -2.92373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44982e+03    1.04547e+05    2.79141e+05   -1.71718e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24298e+04   -1.72914e+06    3.49561e+05   -1.37958e+06   -1.13440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.11560e+02    6.98494e+01    3.85195e-06

           Step           Time
       38340000    76680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53825e+03    1.82487e+04    1.25576e+04    1.07266e+03   -3.02094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59214e+03    1.04362e+05    2.79084e+05   -1.71834e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22849e+04   -1.73013e+06    3.48134e+05   -1.38200e+06   -1.13436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11845e+02    1.21534e+01    3.89844e-06

           Step           Time
       38345000    76690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55672e+03    1.81793e+04    1.23736e+04    1.10486e+03   -2.86654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36208e+03    1.04769e+05    2.81105e+05   -1.72060e+04   -2.15412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20753e+04   -1.73267e+06    3.49825e+05   -1.38284e+06   -1.13432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.12403e+02    6.28040e+01    3.88852e-06

           Step           Time
       38350000    76700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42493e+03    1.84459e+04    1.26399e+04    1.08745e+03   -2.97642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50388e+03    1.04623e+05    2.77901e+05   -1.71405e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21827e+04   -1.73041e+06    3.50339e+05   -1.38007e+06   -1.13426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14415e+02   -2.10790e+02   -1.02132e+02    3.87749e-06

           Step           Time
       38355000    76710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48420e+03    1.84629e+04    1.25804e+04    1.12899e+03   -2.98561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52328e+03    1.04424e+05    2.77277e+05   -1.71562e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19602e+04   -1.73049e+06    3.49157e+05   -1.38133e+06   -1.13425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11177e+02   -5.56952e+01    3.51430e-06

           Step           Time
       38360000    76720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60053e+03    1.83866e+04    1.24308e+04    1.05551e+03   -2.86861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44839e+03    1.04441e+05    2.77588e+05   -1.71358e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21634e+04   -1.72825e+06    3.47992e+05   -1.38026e+06   -1.13419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12309e+02   -2.10676e+02   -9.87989e+01    3.74788e-06

           Step           Time
       38365000    76730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51310e+03    1.80704e+04    1.23578e+04    1.09489e+03   -2.80687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49997e+03    1.04367e+05    2.80435e+05   -1.71828e+04   -2.15272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21110e+04   -1.73226e+06    3.48792e+05   -1.38347e+06   -1.13417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11831e+02    4.10987e+01    3.74555e-06

           Step           Time
       38370000    76740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60032e+03    1.83314e+04    1.23261e+04    1.08706e+03   -2.88671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32339e+03    1.04421e+05    2.78089e+05   -1.71347e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21124e+04   -1.73141e+06    3.47976e+05   -1.38343e+06   -1.13412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.10648e+02   -1.01131e+02    3.76327e-06

           Step           Time
       38375000    76750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35399e+03    1.82169e+04    1.24386e+04    1.06829e+03   -2.93355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43419e+03    1.04549e+05    2.77149e+05   -1.71512e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21145e+04   -1.73119e+06    3.47751e+05   -1.38344e+06   -1.13408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12093e+02   -2.11053e+02   -1.60259e+02    3.59962e-06

           Step           Time
       38380000    76760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47000e+03    1.82025e+04    1.24180e+04    1.07821e+03   -2.93264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58676e+03    1.04199e+05    2.80838e+05   -1.71743e+04   -2.15281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21112e+04   -1.73201e+06    3.49498e+05   -1.38251e+06   -1.13408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.11622e+02    3.93920e+01    3.78607e-06

           Step           Time
       38385000    76770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63414e+03    1.78676e+04    1.23289e+04    1.16239e+03   -2.96897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53229e+03    1.04924e+05    2.78403e+05   -1.71748e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23176e+04   -1.73044e+06    3.48167e+05   -1.38227e+06   -1.13403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11634e+02    8.13889e-01    3.56881e-06

           Step           Time
       38390000    76780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38810e+03    1.84931e+04    1.24698e+04    1.10432e+03   -2.83777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44672e+03    1.04484e+05    2.82593e+05   -1.72217e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21763e+04   -1.72926e+06    3.45818e+05   -1.38344e+06   -1.13395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.12790e+02    1.62652e+02    3.64974e-06

           Step           Time
       38395000    76790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51497e+03    1.89101e+04    1.24910e+04    1.14887e+03   -2.97903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52368e+03    1.04104e+05    2.80470e+05   -1.71594e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20332e+04   -1.72749e+06    3.50729e+05   -1.37676e+06   -1.13400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14766e+02   -2.11255e+02    1.02780e+02    3.80012e-06

           Step           Time
       38400000    76800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39585e+03    1.84077e+04    1.23096e+04    1.08316e+03   -2.96771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44201e+03    1.04348e+05    2.81015e+05   -1.71544e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20638e+04   -1.73000e+06    3.48901e+05   -1.38110e+06   -1.13398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11134e+02    9.13374e+01    3.77708e-06

           Step           Time
       38405000    76810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57610e+03    1.78161e+04    1.25517e+04    1.06637e+03   -2.96413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52484e+03    1.04325e+05    2.80488e+05   -1.71834e+04   -2.15300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22678e+04   -1.73253e+06    3.49319e+05   -1.38322e+06   -1.13394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.11847e+02    2.36842e+01    3.86055e-06

           Step           Time
       38410000    76820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52401e+03    1.87130e+04    1.24629e+04    1.16306e+03   -2.98572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49805e+03    1.04348e+05    2.77934e+05   -1.71516e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22671e+04   -1.72933e+06    3.50695e+05   -1.37863e+06   -1.13389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14735e+02   -2.11063e+02   -6.11586e+01    3.71984e-06

           Step           Time
       38415000    76830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73521e+03    1.87460e+04    1.25134e+04    1.08864e+03   -2.86576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48749e+03    1.04207e+05    2.78651e+05   -1.71608e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22030e+04   -1.72860e+06    3.48903e+05   -1.37970e+06   -1.13384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11291e+02   -1.50172e+01    3.63429e-06

           Step           Time
       38420000    76840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60167e+03    1.83506e+04    1.24136e+04    1.07920e+03   -2.85605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41829e+03    1.04119e+05    2.82391e+05   -1.71648e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.72910e+06    3.48461e+05   -1.38064e+06   -1.13382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.11388e+02    1.00581e+02    3.59163e-06

           Step           Time
       38425000    76850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70779e+03    1.80541e+04    1.24662e+04    1.06837e+03   -3.02410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50760e+03    1.04544e+05    2.81048e+05   -1.71615e+04   -2.15122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21048e+04   -1.72991e+06    3.48288e+05   -1.38162e+06   -1.13380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.11306e+02    2.74045e+01    3.73730e-06

           Step           Time
       38430000    76860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83569e+03    1.82556e+04    1.24439e+04    1.15911e+03   -2.96283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41276e+03    1.04417e+05    2.77538e+05   -1.71501e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20621e+04   -1.72990e+06    3.48899e+05   -1.38101e+06   -1.13377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.11028e+02   -1.28098e+02    3.80507e-06

           Step           Time
       38435000    76870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38935e+03    1.82554e+04    1.25480e+04    1.16753e+03   -3.02082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56420e+03    1.04240e+05    2.77882e+05   -1.71808e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22350e+04   -1.72888e+06    3.49778e+05   -1.37910e+06   -1.13378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13912e+02   -2.11783e+02    1.63867e+01    3.65612e-06

           Step           Time
       38440000    76880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58136e+03    1.86891e+04    1.25551e+04    1.06664e+03   -2.97513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45751e+03    1.04302e+05    2.78844e+05   -1.71682e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22317e+04   -1.72683e+06    3.49759e+05   -1.37707e+06   -1.13372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.11473e+02    1.03448e+01    4.04482e-06

           Step           Time
       38445000    76890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49252e+03    1.84637e+04    1.25357e+04    1.10560e+03   -2.95830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65200e+03    1.03960e+05    2.78117e+05   -1.71544e+04   -2.14567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20364e+04   -1.72742e+06    3.48068e+05   -1.37936e+06   -1.13367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.11134e+02   -5.29397e+00    3.75343e-06

           Step           Time
       38450000    76900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49566e+03    1.83231e+04    1.27048e+04    1.10330e+03   -2.91183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48310e+03    1.04074e+05    2.82113e+05   -1.71635e+04   -2.15258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20857e+04   -1.73027e+06    3.47291e+05   -1.38298e+06   -1.13361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11680e+02   -2.11355e+02    6.82508e+01    3.56421e-06

           Step           Time
       38455000    76910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58838e+03    1.85053e+04    1.25491e+04    1.18298e+03   -3.00646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51944e+03    1.04273e+05    2.81291e+05   -1.71946e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21280e+04   -1.72993e+06    3.48136e+05   -1.38179e+06   -1.13356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.12123e+02    8.51696e+01    3.76932e-06

           Step           Time
       38460000    76920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59018e+03    1.85319e+04    1.24219e+04    1.12098e+03   -2.98998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50187e+03    1.04412e+05    2.80156e+05   -1.71445e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21097e+04   -1.72998e+06    3.47681e+05   -1.38230e+06   -1.13358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.10889e+02   -1.59682e+00    3.72238e-06

           Step           Time
       38465000    76930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64678e+03    1.83030e+04    1.22963e+04    1.15127e+03   -2.99778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45526e+03    1.04656e+05    2.79466e+05   -1.71729e+04   -2.15277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19590e+04   -1.73300e+06    3.48739e+05   -1.38427e+06   -1.13358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11587e+02   -1.10094e+01    3.59683e-06

Writing checkpoint, step 38467400 at Thu Dec 14 05:44:24 2023


           Step           Time
       38470000    76940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30473e+03    1.80325e+04    1.24940e+04    1.06953e+03   -2.98601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42955e+03    1.04066e+05    2.78605e+05   -1.71261e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21305e+04   -1.73141e+06    3.48047e+05   -1.38336e+06   -1.13353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.10438e+02   -8.01711e+01    3.67962e-06

           Step           Time
       38475000    76950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33560e+03    1.83247e+04    1.24083e+04    1.11070e+03   -2.92178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37995e+03    1.04369e+05    2.78322e+05   -1.71716e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20902e+04   -1.72940e+06    3.48254e+05   -1.38115e+06   -1.13352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11555e+02   -2.91633e+01    3.87248e-06

           Step           Time
       38480000    76960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75580e+03    1.83358e+04    1.23423e+04    1.08978e+03   -2.94635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38856e+03    1.03687e+05    2.80395e+05   -1.71681e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21001e+04   -1.72762e+06    3.48185e+05   -1.37944e+06   -1.13342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11469e+02    2.98445e+01    3.82621e-06

           Step           Time
       38485000    76970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29752e+03    1.82536e+04    1.22679e+04    1.09686e+03   -2.97777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61821e+03    1.04364e+05    2.78539e+05   -1.71546e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21707e+04   -1.73234e+06    3.48031e+05   -1.38431e+06   -1.13343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.11136e+02   -4.30517e+01    3.60502e-06

           Step           Time
       38490000    76980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73806e+03    1.86470e+04    1.24572e+04    9.84374e+02   -2.95855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39280e+03    1.04551e+05    2.78056e+05   -1.71725e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21462e+04   -1.72878e+06    3.48950e+05   -1.37983e+06   -1.13337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.11579e+02   -2.60129e+01    3.63051e-06

           Step           Time
       38495000    76990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64741e+03    1.83657e+04    1.24999e+04    1.10577e+03   -3.04673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51839e+03    1.04463e+05    2.80371e+05   -1.71729e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19773e+04   -1.72880e+06    3.48614e+05   -1.38019e+06   -1.13336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11587e+02    8.78406e+01    3.75775e-06

           Step           Time
       38500000    77000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69431e+03    1.85379e+04    1.25801e+04    1.02717e+03   -2.93238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49527e+03    1.04329e+05    2.77949e+05   -1.71669e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22666e+04   -1.73064e+06    3.48828e+05   -1.38181e+06   -1.13332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11439e+02   -4.50149e+01    3.79456e-06

           Step           Time
       38505000    77010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41309e+03    1.85886e+04    1.24748e+04    1.12550e+03   -3.03212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55347e+03    1.04723e+05    2.77720e+05   -1.71318e+04   -2.14551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20561e+04   -1.72702e+06    3.49540e+05   -1.37748e+06   -1.13330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10577e+02   -2.89364e+01    3.69399e-06

           Step           Time
       38510000    77020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45851e+03    1.83544e+04    1.24985e+04    1.15147e+03   -2.97821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45707e+03    1.04488e+05    2.79191e+05   -1.71674e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21653e+04   -1.73004e+06    3.48974e+05   -1.38106e+06   -1.13326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11452e+02   -5.32609e+01    3.57369e-06

           Step           Time
       38515000    77030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47328e+03    1.82893e+04    1.25647e+04    1.22703e+03   -2.99817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52131e+03    1.04370e+05    2.77668e+05   -1.71015e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21359e+04   -1.72968e+06    3.47483e+05   -1.38220e+06   -1.13322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.09833e+02   -1.40718e+02    3.75886e-06

           Step           Time
       38520000    77040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52018e+03    1.85328e+04    1.23396e+04    1.04510e+03   -2.90609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49232e+03    1.03939e+05    2.81477e+05   -1.71676e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22176e+04   -1.72945e+06    3.48704e+05   -1.38074e+06   -1.13317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11457e+02    1.71975e+02    3.80568e-06

           Step           Time
       38525000    77050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24316e+03    1.83519e+04    1.25047e+04    1.11354e+03   -2.81004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60382e+03    1.04508e+05    2.76855e+05   -1.71410e+04   -2.14545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21217e+04   -1.72810e+06    3.47183e+05   -1.38092e+06   -1.13318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11583e+02   -2.10803e+02   -2.09754e+01    3.69473e-06

           Step           Time
       38530000    77060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57122e+03    1.82461e+04    1.24748e+04    1.01035e+03   -2.97568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49163e+03    1.04560e+05    2.76686e+05   -1.71807e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19008e+04   -1.73225e+06    3.48135e+05   -1.38411e+06   -1.13315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11779e+02   -1.37509e+02    3.72302e-06

           Step           Time
       38535000    77070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40925e+03    1.87517e+04    1.24602e+04    1.08132e+03   -2.99945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55683e+03    1.04630e+05    2.78802e+05   -1.71945e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20011e+04   -1.72984e+06    3.49619e+05   -1.38022e+06   -1.13310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13770e+02   -2.12119e+02    4.20426e+01    3.72904e-06

           Step           Time
       38540000    77080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61093e+03    1.83190e+04    1.24138e+04    1.06017e+03   -2.95513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47319e+03    1.04777e+05    2.81013e+05   -1.71741e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21218e+04   -1.72982e+06    3.49538e+05   -1.38028e+06   -1.13309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.11618e+02    1.18325e+02    3.64203e-06

           Step           Time
       38545000    77090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32225e+03    1.82011e+04    1.23439e+04    1.10165e+03   -2.87679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57447e+03    1.04462e+05    2.79358e+05   -1.71759e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21767e+04   -1.72950e+06    3.49088e+05   -1.38041e+06   -1.13307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11663e+02    5.64338e+01    3.73555e-06

           Step           Time
       38550000    77100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40941e+03    1.83399e+04    1.24494e+04    1.07310e+03   -2.96463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60252e+03    1.04556e+05    2.79641e+05   -1.71852e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20913e+04   -1.72967e+06    3.48414e+05   -1.38126e+06   -1.13304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.11892e+02    1.64299e+02    3.64513e-06

           Step           Time
       38555000    77110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44181e+03    1.79976e+04    1.24115e+04    1.16732e+03   -2.86291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58789e+03    1.04792e+05    2.80879e+05   -1.71673e+04   -2.15174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21285e+04   -1.73036e+06    3.48902e+05   -1.38146e+06   -1.13305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11449e+02    1.01806e+02    3.73044e-06

           Step           Time
       38560000    77120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70651e+03    1.82416e+04    1.25462e+04    1.11427e+03   -2.88312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52618e+03    1.04755e+05    2.78791e+05   -1.71751e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20864e+04   -1.72812e+06    3.46631e+05   -1.38148e+06   -1.13300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11088e+02   -2.11641e+02   -1.57153e+01    3.66078e-06

           Step           Time
       38565000    77130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48817e+03    1.82450e+04    1.24774e+04    1.05215e+03   -2.89962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51685e+03    1.04231e+05    2.80455e+05   -1.71863e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21906e+04   -1.72982e+06    3.48687e+05   -1.38114e+06   -1.13300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11917e+02    8.02795e+00    3.78259e-06

           Step           Time
       38570000    77140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42753e+03    1.84655e+04    1.23650e+04    1.08932e+03   -2.98092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38341e+03    1.04217e+05    2.79004e+05   -1.71806e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21840e+04   -1.73059e+06    3.49096e+05   -1.38150e+06   -1.13295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11778e+02   -6.42905e+00    3.79155e-06

           Step           Time
       38575000    77150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47395e+03    1.82211e+04    1.24033e+04    1.05021e+03   -2.87660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48837e+03    1.04481e+05    2.78868e+05   -1.71619e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19109e+04   -1.73101e+06    3.47941e+05   -1.38307e+06   -1.13291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12264e+02   -2.11317e+02   -6.69874e+01    3.88345e-06

           Step           Time
       38580000    77160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41225e+03    1.82860e+04    1.23870e+04    1.10264e+03   -2.85430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60416e+03    1.04461e+05    2.77510e+05   -1.71736e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20394e+04   -1.73048e+06    3.49237e+05   -1.38124e+06   -1.13290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11605e+02    2.33009e+01    3.61130e-06

           Step           Time
       38585000    77170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74359e+03    1.81296e+04    1.23538e+04    1.08864e+03   -2.98128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37915e+03    1.04096e+05    2.79001e+05   -1.71919e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20904e+04   -1.73167e+06    3.48216e+05   -1.38346e+06   -1.13285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.12055e+02   -1.02013e+01    3.69652e-06

           Step           Time
       38590000    77180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67327e+03    1.84528e+04    1.24875e+04    1.10690e+03   -2.97765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53867e+03    1.04159e+05    2.80166e+05   -1.71729e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21662e+04   -1.73011e+06    3.47928e+05   -1.38218e+06   -1.13278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11588e+02    8.46959e+01    3.74395e-06

           Step           Time
       38595000    77190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51512e+03    1.82644e+04    1.24302e+04    1.05721e+03   -3.05364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58773e+03    1.04653e+05    2.77519e+05   -1.71615e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21759e+04   -1.72871e+06    3.49576e+05   -1.37914e+06   -1.13282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13730e+02   -2.11308e+02   -2.43096e+01    3.64116e-06

           Step           Time
       38600000    77200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28380e+03    1.80716e+04    1.23660e+04    1.12817e+03   -2.96428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54721e+03    1.04381e+05    2.80214e+05   -1.71794e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19238e+04   -1.73189e+06    3.48733e+05   -1.38316e+06   -1.13277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11748e+02    6.50095e+01    3.94315e-06

           Step           Time
       38605000    77210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73981e+03    1.83998e+04    1.22552e+04    1.14939e+03   -2.92719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60048e+03    1.03875e+05    2.76906e+05   -1.71823e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20596e+04   -1.73002e+06    3.47300e+05   -1.38272e+06   -1.13269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11689e+02   -2.11819e+02   -7.70591e+01    3.72245e-06

           Step           Time
       38610000    77220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56400e+03    1.85973e+04    1.25864e+04    1.15477e+03   -2.91993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43766e+03    1.04279e+05    2.77580e+05   -1.71434e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22553e+04   -1.72693e+06    3.49336e+05   -1.37760e+06   -1.13268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.10863e+02   -4.66623e+01    3.93820e-06

           Step           Time
       38615000    77230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57519e+03    1.82430e+04    1.23856e+04    1.06491e+03   -2.89920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41386e+03    1.04169e+05    2.79580e+05   -1.71788e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20233e+04   -1.73010e+06    3.48564e+05   -1.38153e+06   -1.13266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11732e+02    2.71087e+01    3.68874e-06

           Step           Time
       38620000    77240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63698e+03    1.84018e+04    1.22531e+04    1.01621e+03   -2.94211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47001e+03    1.04087e+05    2.78869e+05   -1.71328e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21384e+04   -1.72859e+06    3.48504e+05   -1.38008e+06   -1.13261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.10602e+02   -6.33777e+00    3.54891e-06

           Step           Time
       38625000    77250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49966e+03    1.86125e+04    1.25052e+04    1.12525e+03   -3.04073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44290e+03    1.03759e+05    2.79307e+05   -1.71854e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20547e+04   -1.73154e+06    3.48683e+05   -1.38286e+06   -1.13256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11895e+02    2.06250e+01    3.68084e-06

           Step           Time
       38630000    77260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56074e+03    1.84492e+04    1.25010e+04    1.08161e+03   -2.92518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50339e+03    1.04236e+05    2.79285e+05   -1.71437e+04   -2.14621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22189e+04   -1.72644e+06    3.47841e+05   -1.37860e+06   -1.13255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.10869e+02   -2.09125e+01    3.70377e-06

           Step           Time
       38635000    77270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59119e+03    1.81924e+04    1.26727e+04    1.03178e+03   -2.89451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49320e+03    1.04221e+05    2.80948e+05   -1.71295e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21621e+04   -1.72802e+06    3.48195e+05   -1.37983e+06   -1.13253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.10522e+02    1.16637e+01    3.73788e-06

           Step           Time
       38640000    77280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62246e+03    1.85061e+04    1.25829e+04    1.17963e+03   -2.88577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53519e+03    1.03956e+05    2.78085e+05   -1.72281e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22227e+04   -1.72812e+06    3.50706e+05   -1.37742e+06   -1.13251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14745e+02   -2.12949e+02    2.08595e+01    3.73672e-06

           Step           Time
       38645000    77290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05476e+03    1.82500e+04    1.24110e+04    1.07860e+03   -2.96503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62759e+03    1.04360e+05    2.79192e+05   -1.71891e+04   -2.15308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18704e+04   -1.73439e+06    3.47264e+05   -1.38713e+06   -1.13248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11656e+02   -2.11986e+02    7.09396e+00    3.62463e-06

           Step           Time
       38650000    77300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77042e+03    1.82193e+04    1.25418e+04    1.04813e+03   -2.85068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42864e+03    1.03705e+05    2.76556e+05   -1.71340e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20373e+04   -1.73043e+06    3.49588e+05   -1.38084e+06   -1.13247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.10631e+02   -2.27218e+02    3.85144e-06

           Step           Time
       38655000    77310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32177e+03    1.83647e+04    1.22817e+04    1.09107e+03   -2.82556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46559e+03    1.04041e+05    2.80113e+05   -1.71481e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22684e+04   -1.72824e+06    3.48440e+05   -1.37980e+06   -1.13245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10978e+02    9.89393e+01    3.86086e-06

           Step           Time
       38660000    77320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57328e+03    1.78166e+04    1.25710e+04    1.07994e+03   -2.91551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56479e+03    1.04444e+05    2.80477e+05   -1.72116e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20019e+04   -1.73011e+06    3.49335e+05   -1.38077e+06   -1.13240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.12542e+02    7.39223e+01    3.76089e-06

           Step           Time
       38665000    77330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41977e+03    1.83218e+04    1.24116e+04    1.08643e+03   -2.92013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48127e+03    1.04289e+05    2.79192e+05   -1.71746e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20534e+04   -1.72908e+06    3.47697e+05   -1.38138e+06   -1.13231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.11630e+02    3.21810e+01    3.75015e-06

           Step           Time
       38670000    77340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59307e+03    1.84461e+04    1.24227e+04    1.13987e+03   -2.94396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45730e+03    1.04131e+05    2.80651e+05   -1.71862e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18411e+04   -1.73018e+06    3.49238e+05   -1.38094e+06   -1.13231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11915e+02    7.67099e+01    3.64465e-06

           Step           Time
       38675000    77350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79188e+03    1.79430e+04    1.25090e+04    1.10444e+03   -2.81986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61509e+03    1.04015e+05    2.79615e+05   -1.71578e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22069e+04   -1.72779e+06    3.48197e+05   -1.37960e+06   -1.13226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.11217e+02    2.86736e+01    4.01776e-06

           Step           Time
       38680000    77360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55104e+03    1.84709e+04    1.23217e+04    1.09441e+03   -2.92932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57586e+03    1.03853e+05    2.76518e+05   -1.71745e+04   -2.14526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21019e+04   -1.72888e+06    3.47572e+05   -1.38131e+06   -1.13222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.11627e+02   -8.85260e+01    3.96629e-06

           Step           Time
       38685000    77370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71010e+03    1.82934e+04    1.23748e+04    1.09642e+03   -2.86484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41364e+03    1.04092e+05    2.79140e+05   -1.71600e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22360e+04   -1.72827e+06    3.48370e+05   -1.37990e+06   -1.13218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.11269e+02    1.50103e+00    3.71655e-06

           Step           Time
       38690000    77380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51833e+03    1.84025e+04    1.22001e+04    1.03278e+03   -2.91790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49438e+03    1.04064e+05    2.76399e+05   -1.71638e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.73127e+06    3.47720e+05   -1.38355e+06   -1.13217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.11363e+02   -1.30487e+02    3.74849e-06

           Step           Time
       38695000    77390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91250e+03    1.83808e+04    1.24099e+04    1.04441e+03   -2.91561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46411e+03    1.04059e+05    2.81037e+05   -1.71778e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19810e+04   -1.72935e+06    3.48823e+05   -1.38052e+06   -1.13211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11710e+02    6.16598e+01    3.80186e-06

           Step           Time
       38700000    77400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41969e+03    1.81960e+04    1.21636e+04    1.09831e+03   -2.85012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49732e+03    1.04085e+05    2.78611e+05   -1.71581e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20626e+04   -1.73160e+06    3.47725e+05   -1.38387e+06   -1.13210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.11223e+02   -9.32323e+00    3.81569e-06

           Step           Time
       38705000    77410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52191e+03    1.82755e+04    1.23337e+04    1.06320e+03   -2.93781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65843e+03    1.04343e+05    2.78215e+05   -1.71870e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19909e+04   -1.73016e+06    3.50153e+05   -1.38001e+06   -1.13209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14249e+02   -2.11934e+02    3.42919e+01    3.82759e-06

           Step           Time
       38710000    77420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52052e+03    1.86211e+04    1.21898e+04    1.06667e+03   -2.89262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51031e+03    1.04123e+05    2.81383e+05   -1.71866e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20777e+04   -1.73189e+06    3.48775e+05   -1.38311e+06   -1.13201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11926e+02    1.60855e+02    3.84241e-06

           Step           Time
       38715000    77430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89849e+03    1.82113e+04    1.23754e+04    1.07281e+03   -2.86136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57604e+03    1.04496e+05    2.78336e+05   -1.71358e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21191e+04   -1.72738e+06    3.49333e+05   -1.37805e+06   -1.13196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10677e+02    2.66115e+01    3.80444e-06

           Step           Time
       38720000    77440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75967e+03    1.83022e+04    1.23343e+04    1.04860e+03   -2.99513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48568e+03    1.03704e+05    2.82003e+05   -1.71992e+04   -2.15403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22455e+04   -1.73235e+06    3.49127e+05   -1.38322e+06   -1.13193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.12236e+02    6.87421e+01    3.85077e-06

           Step           Time
       38725000    77450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55969e+03    1.82340e+04    1.25116e+04    1.10850e+03   -2.90999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50480e+03    1.04066e+05    2.80613e+05   -1.72070e+04   -2.15364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19983e+04   -1.73316e+06    3.46789e+05   -1.38637e+06   -1.13193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11230e+02   -2.12428e+02    1.60895e+01    3.85444e-06

           Step           Time
       38730000    77460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64493e+03    1.83992e+04    1.23802e+04    1.03218e+03   -2.93185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50448e+03    1.04237e+05    2.76857e+05   -1.71377e+04   -2.14534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20022e+04   -1.72835e+06    3.49990e+05   -1.37836e+06   -1.13192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.10723e+02   -6.93772e+01    3.80849e-06

           Step           Time
       38735000    77470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67932e+03    1.83914e+04    1.24626e+04    1.13871e+03   -3.01394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48919e+03    1.04170e+05    2.78882e+05   -1.71792e+04   -2.15285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19712e+04   -1.73386e+06    3.47969e+05   -1.38589e+06   -1.13185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11742e+02   -7.11809e+01    3.75500e-06

           Step           Time
       38740000    77480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60661e+03    1.83334e+04    1.21552e+04    1.09293e+03   -2.93178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34089e+03    1.04083e+05    2.77616e+05   -1.71416e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23171e+04   -1.73006e+06    3.47066e+05   -1.38299e+06   -1.13185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11479e+02   -2.10819e+02   -1.63268e+02    3.67813e-06

           Step           Time
       38745000    77490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47932e+03    1.86592e+04    1.22741e+04    1.08804e+03   -2.93982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50161e+03    1.04171e+05    2.78614e+05   -1.71488e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22772e+04   -1.72846e+06    3.48342e+05   -1.38012e+06   -1.13182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10996e+02    2.55327e+01    3.87065e-06

           Step           Time
       38750000    77500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51152e+03    1.84847e+04    1.24660e+04    1.10414e+03   -2.90927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56292e+03    1.04257e+05    2.79777e+05   -1.71888e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22901e+04   -1.72853e+06    3.48578e+05   -1.37995e+06   -1.13178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.11979e+02    9.69284e+01    3.80178e-06

           Step           Time
       38755000    77510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35048e+03    1.83114e+04    1.23576e+04    1.14845e+03   -2.86591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61659e+03    1.04281e+05    2.81194e+05   -1.71140e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20123e+04   -1.73061e+06    3.47495e+05   -1.38312e+06   -1.13178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11863e+02   -2.10140e+02    5.73521e+01    3.63799e-06

           Step           Time
       38760000    77520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45370e+03    1.84278e+04    1.24480e+04    1.11568e+03   -2.92504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65012e+03    1.04267e+05    2.79409e+05   -1.72325e+04   -2.15148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20890e+04   -1.73178e+06    3.50285e+05   -1.38149e+06   -1.13175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14367e+02   -2.13056e+02    1.07568e+02    3.87977e-06

           Step           Time
       38765000    77530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70624e+03    1.85639e+04    1.26117e+04    1.11275e+03   -2.91631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43787e+03    1.04649e+05    2.79036e+05   -1.71928e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21762e+04   -1.73024e+06    3.49680e+05   -1.38056e+06   -1.13168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.12079e+02   -1.97826e+01    3.65653e-06

           Step           Time
       38770000    77540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77646e+03    1.82788e+04    1.25359e+04    1.02996e+03   -2.87589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46028e+03    1.04389e+05    2.78541e+05   -1.71912e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22153e+04   -1.72885e+06    3.48490e+05   -1.38036e+06   -1.13167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.12039e+02   -5.92722e+01    3.69110e-06

           Step           Time
       38775000    77550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30795e+03    1.86658e+04    1.23119e+04    1.11975e+03   -2.89090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52919e+03    1.03966e+05    2.78839e+05   -1.71843e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20227e+04   -1.73002e+06    3.46733e+05   -1.38329e+06   -1.13167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11180e+02   -2.11868e+02    2.76797e+01    3.89692e-06

           Step           Time
       38780000    77560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32392e+03    1.85499e+04    1.25797e+04    1.08872e+03   -2.82401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57220e+03    1.04149e+05    2.79871e+05   -1.71452e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.72880e+06    3.49733e+05   -1.37906e+06   -1.13163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.10907e+02    8.90720e+01    3.92538e-06

           Step           Time
       38785000    77570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52989e+03    1.80863e+04    1.24509e+04    1.15727e+03   -2.95865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49213e+03    1.04171e+05    2.77516e+05   -1.71303e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20058e+04   -1.73142e+06    3.49103e+05   -1.38232e+06   -1.13164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.10541e+02   -9.58573e+01    3.83984e-06

           Step           Time
       38790000    77580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51591e+03    1.81178e+04    1.24687e+04    1.02372e+03   -2.85624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48845e+03    1.04246e+05    2.78343e+05   -1.71442e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23089e+04   -1.72904e+06    3.47837e+05   -1.38120e+06   -1.13160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12171e+02   -2.10883e+02   -9.63558e+01    3.81124e-06

           Step           Time
       38795000    77590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47931e+03    1.81988e+04    1.23436e+04    1.07774e+03   -2.87285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55344e+03    1.04109e+05    2.80070e+05   -1.71527e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20854e+04   -1.73000e+06    3.48504e+05   -1.38149e+06   -1.13154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11092e+02    2.54679e+01    3.74546e-06

           Step           Time
       38800000    77600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56665e+03    1.85047e+04    1.25154e+04    1.06684e+03   -2.93614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46994e+03    1.03882e+05    2.79281e+05   -1.71347e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22012e+04   -1.72930e+06    3.49933e+05   -1.37937e+06   -1.13154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14051e+02   -2.10649e+02   -1.00353e+01    3.80384e-06

           Step           Time
       38805000    77610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64233e+03    1.80274e+04    1.24043e+04    1.07782e+03   -2.91668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53216e+03    1.04496e+05    2.80970e+05   -1.71704e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.72868e+06    3.50808e+05   -1.37787e+06   -1.13149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14837e+02   -2.11525e+02    5.90018e+01    3.90953e-06

           Step           Time
       38810000    77620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34778e+03    1.79145e+04    1.24611e+04    1.04603e+03   -2.89073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52883e+03    1.04589e+05    2.78480e+05   -1.71397e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20447e+04   -1.73080e+06    3.46918e+05   -1.38388e+06   -1.13146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11345e+02   -2.10771e+02   -2.34393e+01    3.74482e-06

           Step           Time
       38815000    77630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57892e+03    1.85396e+04    1.25507e+04    1.09065e+03   -3.05364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69651e+03    1.04362e+05    2.78268e+05   -1.71575e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21544e+04   -1.72760e+06    3.49992e+05   -1.37760e+06   -1.13140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14104e+02   -2.11208e+02    7.53349e+01    3.88575e-06

           Step           Time
       38820000    77640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88538e+03    1.86167e+04    1.24254e+04    1.04616e+03   -2.88093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44446e+03    1.03919e+05    2.79886e+05   -1.71697e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.72833e+06    3.48554e+05   -1.37977e+06   -1.13140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11508e+02   -3.84425e+01    3.95238e-06

           Step           Time
       38825000    77650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63358e+03    1.84480e+04    1.23776e+04    1.10320e+03   -2.94366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46131e+03    1.04752e+05    2.81426e+05   -1.71823e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20897e+04   -1.72951e+06    3.47897e+05   -1.38162e+06   -1.13134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.11819e+02    6.36920e+01    3.70082e-06

           Step           Time
       38830000    77660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30581e+03    1.82823e+04    1.25635e+04    1.09567e+03   -2.92309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56157e+03    1.04584e+05    2.78882e+05   -1.71750e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21854e+04   -1.72924e+06    3.49250e+05   -1.37999e+06   -1.13136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11640e+02    1.30884e+01    3.60827e-06

           Step           Time
       38835000    77670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54153e+03    1.84547e+04    1.23271e+04    1.10646e+03   -3.01750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66395e+03    1.04577e+05    2.76644e+05   -1.71430e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20668e+04   -1.72776e+06    3.49662e+05   -1.37810e+06   -1.13130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13808e+02   -2.10854e+02   -3.47750e+01    3.91858e-06

           Step           Time
       38840000    77680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52917e+03    1.81411e+04    1.24970e+04    1.12140e+03   -2.86754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49271e+03    1.04310e+05    2.78553e+05   -1.72005e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19709e+04   -1.73074e+06    3.45663e+05   -1.38508e+06   -1.13126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10219e+02   -2.12268e+02    6.83316e+00    3.86469e-06

           Step           Time
       38845000    77690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33801e+03    1.84642e+04    1.23367e+04    1.16380e+03   -2.89310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59263e+03    1.04169e+05    2.79262e+05   -1.72363e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19893e+04   -1.73035e+06    3.47936e+05   -1.38241e+06   -1.13124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.13151e+02    7.41378e+01    3.83686e-06

           Step           Time
       38850000    77700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58319e+03    1.84496e+04    1.25376e+04    1.06196e+03   -2.89428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57880e+03    1.03867e+05    2.77275e+05   -1.71944e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21024e+04   -1.72951e+06    3.49335e+05   -1.38017e+06   -1.13122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.12118e+02   -5.22803e+01    3.83198e-06

           Step           Time
       38855000    77710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66423e+03    1.85495e+04    1.24342e+04    1.09634e+03   -2.88430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53697e+03    1.03901e+05    2.81428e+05   -1.71852e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21526e+04   -1.72837e+06    3.48414e+05   -1.37996e+06   -1.13116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.11890e+02    1.33863e+02    3.85226e-06

           Step           Time
       38860000    77720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43098e+03    1.85246e+04    1.24119e+04    1.10110e+03   -2.87173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47897e+03    1.03967e+05    2.78167e+05   -1.71147e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20546e+04   -1.72968e+06    3.47984e+05   -1.38169e+06   -1.13117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.10157e+02   -8.27250e+01    3.85019e-06

           Step           Time
       38865000    77730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51712e+03    1.83326e+04    1.24077e+04    1.12326e+03   -2.80910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43522e+03    1.04296e+05    2.79347e+05   -1.71929e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20061e+04   -1.73093e+06    3.49109e+05   -1.38182e+06   -1.13119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.12081e+02    2.40142e+01    3.90353e-06

           Step           Time
       38870000    77740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67331e+03    1.85417e+04    1.23008e+04    1.22513e+03   -2.80690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44334e+03    1.04418e+05    2.76226e+05   -1.71623e+04   -2.14467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21071e+04   -1.72771e+06    3.49909e+05   -1.37780e+06   -1.13112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14029e+02   -2.11327e+02   -6.92266e+01    3.92516e-06

           Step           Time
       38875000    77750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46868e+03    1.84209e+04    1.23701e+04    1.03575e+03   -2.89070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41322e+03    1.03993e+05    2.76664e+05   -1.71458e+04   -2.14502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.72856e+06    3.48866e+05   -1.37970e+06   -1.13114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10921e+02   -1.15029e+02    3.78096e-06

           Step           Time
       38880000    77760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68377e+03    1.83540e+04    1.25828e+04    1.02040e+03   -2.87221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38069e+03    1.04171e+05    2.77598e+05   -1.71464e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20343e+04   -1.72903e+06    3.50496e+05   -1.37854e+06   -1.13110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14556e+02   -2.10936e+02   -5.66583e+01    3.99130e-06

           Step           Time
       38885000    77770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50344e+03    1.84020e+04    1.25042e+04    1.09048e+03   -2.84475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50008e+03    1.03958e+05    2.79347e+05   -1.71732e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19843e+04   -1.72994e+06    3.48496e+05   -1.38145e+06   -1.13107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11595e+02    4.32608e+00    3.94404e-06

           Step           Time
       38890000    77780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57031e+03    1.82042e+04    1.24684e+04    1.01924e+03   -2.98288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53152e+03    1.04155e+05    2.80788e+05   -1.71538e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20144e+04   -1.73023e+06    3.47112e+05   -1.38311e+06   -1.13100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11519e+02   -2.11119e+02    8.67440e+01    3.94393e-06

           Step           Time
       38895000    77790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45868e+03    1.85829e+04    1.25699e+04    1.11098e+03   -2.87514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52125e+03    1.04091e+05    2.82748e+05   -1.71776e+04   -2.15268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20337e+04   -1.72961e+06    3.51349e+05   -1.37826e+06   -1.13102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15322e+02   -2.11704e+02    1.33841e+02    3.94043e-06

           Step           Time
       38900000    77800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44509e+03    1.83750e+04    1.24704e+04    1.07377e+03   -2.98015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59209e+03    1.04385e+05    2.79281e+05   -1.71860e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21210e+04   -1.73197e+06    3.48509e+05   -1.38346e+06   -1.13095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.11911e+02    7.77576e+01    3.81093e-06

           Step           Time
       38905000    77810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64963e+03    1.83321e+04    1.25264e+04    1.14912e+03   -2.97938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52742e+03    1.04281e+05    2.80187e+05   -1.71809e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21985e+04   -1.72912e+06    3.47818e+05   -1.38130e+06   -1.13093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12153e+02   -2.11785e+02    7.33221e+01    3.78777e-06

           Step           Time
       38910000    77820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77646e+03    1.83218e+04    1.24230e+04    1.06979e+03   -2.93092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43992e+03    1.04202e+05    2.79431e+05   -1.72175e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21700e+04   -1.72945e+06    3.48555e+05   -1.38089e+06   -1.13090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.12688e+02    2.85762e+01    3.79803e-06

           Step           Time
       38915000    77830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31590e+03    1.81595e+04    1.23544e+04    1.11797e+03   -2.86980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66080e+03    1.04696e+05    2.81612e+05   -1.71461e+04   -2.15356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21756e+04   -1.73148e+06    3.48175e+05   -1.38331e+06   -1.13081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10929e+02    1.20694e+02    3.83786e-06

           Step           Time
       38920000    77840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49041e+03    1.84804e+04    1.24844e+04    1.08129e+03   -2.91932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55041e+03    1.04599e+05    2.80158e+05   -1.71731e+04   -2.15139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21068e+04   -1.73053e+06    3.51058e+05   -1.37947e+06   -1.13082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15061e+02   -2.11593e+02    1.09227e+02    3.99727e-06

           Step           Time
       38925000    77850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48674e+03    1.85836e+04    1.25002e+04    1.11842e+03   -2.87662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45766e+03    1.04473e+05    2.76641e+05   -1.71690e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.73032e+06    3.49156e+05   -1.38116e+06   -1.13076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11493e+02   -5.52599e+01    3.85489e-06

           Step           Time
       38930000    77860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56604e+03    1.83032e+04    1.23756e+04    1.03629e+03   -2.85455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41358e+03    1.04209e+05    2.78604e+05   -1.71635e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19015e+04   -1.73083e+06    3.48737e+05   -1.38209e+06   -1.13078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11356e+02   -1.47831e+01    3.74283e-06

           Step           Time
       38935000    77870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59158e+03    1.82776e+04    1.23129e+04    1.11130e+03   -3.00117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47056e+03    1.04731e+05    2.82811e+05   -1.71763e+04   -2.15438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22511e+04   -1.73100e+06    3.48477e+05   -1.38252e+06   -1.13070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11672e+02    1.16664e+02    4.17242e-06

           Step           Time
       38940000    77880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65487e+03    1.81447e+04    1.24816e+04    1.16309e+03   -2.97203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49911e+03    1.03993e+05    2.81301e+05   -1.71912e+04   -2.15273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20924e+04   -1.73156e+06    3.48848e+05   -1.38271e+06   -1.13070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.12039e+02    9.36822e+01    3.83574e-06

           Step           Time
       38945000    77890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37136e+03    1.84486e+04    1.24014e+04    1.06861e+03   -2.85738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49156e+03    1.04184e+05    2.78881e+05   -1.72007e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20491e+04   -1.73055e+06    3.46482e+05   -1.38407e+06   -1.13068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10954e+02   -2.12272e+02    7.13920e+01    3.94709e-06

           Step           Time
       38950000    77900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51168e+03    1.83418e+04    1.25170e+04    1.13716e+03   -2.98906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47736e+03    1.04398e+05    2.76862e+05   -1.71594e+04   -2.14620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20069e+04   -1.72910e+06    3.49818e+05   -1.37928e+06   -1.13065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.11255e+02   -4.17143e+01    3.79679e-06

           Step           Time
       38955000    77910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52754e+03    1.83422e+04    1.23951e+04    1.14330e+03   -2.90219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51488e+03    1.04255e+05    2.76788e+05   -1.71586e+04   -2.14571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19999e+04   -1.72881e+06    3.49908e+05   -1.37890e+06   -1.13064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14028e+02   -2.11236e+02   -2.06200e+01    3.77075e-06

           Step           Time
       38960000    77920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43671e+03    1.84297e+04    1.25798e+04    1.11838e+03   -2.95839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64659e+03    1.04424e+05    2.77460e+05   -1.71812e+04   -2.14535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20600e+04   -1.72733e+06    3.49197e+05   -1.37813e+06   -1.13059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11791e+02    5.63997e+01    3.77488e-06

           Step           Time
       38965000    77930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69651e+03    1.79352e+04    1.26883e+04    1.13827e+03   -2.89926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50219e+03    1.04638e+05    2.79010e+05   -1.71551e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21312e+04   -1.72904e+06    3.50045e+05   -1.37899e+06   -1.13053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14152e+02   -2.11150e+02   -4.03352e+01    3.91961e-06

           Step           Time
       38970000    77940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54439e+03    1.82879e+04    1.25860e+04    1.12564e+03   -3.00918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49996e+03    1.05086e+05    2.80763e+05   -1.71443e+04   -2.15284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21661e+04   -1.73093e+06    3.48725e+05   -1.38221e+06   -1.13048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.10884e+02    9.37589e+00    3.80491e-06

           Step           Time
       38975000    77950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48747e+03    1.86184e+04    1.23892e+04    1.07269e+03   -2.92616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62263e+03    1.04629e+05    2.77522e+05   -1.71593e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24310e+04   -1.72786e+06    3.49403e+05   -1.37846e+06   -1.13043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13575e+02   -2.11252e+02   -1.43061e+01    4.00047e-06

           Step           Time
       38980000    77960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67131e+03    1.83850e+04    1.24512e+04    1.13948e+03   -2.81194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50618e+03    1.04361e+05    2.78925e+05   -1.71410e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20462e+04   -1.72930e+06    3.50981e+05   -1.37832e+06   -1.13040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14992e+02   -2.10803e+02    2.65073e+00    3.79530e-06

           Step           Time
       38985000    77970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71892e+03    1.81257e+04    1.26560e+04    1.17838e+03   -2.97607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49194e+03    1.03792e+05    2.81712e+05   -1.71680e+04   -2.15381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18646e+04   -1.73241e+06    3.46552e+05   -1.38586e+06   -1.13034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11017e+02   -2.11466e+02    9.28014e+01    3.84759e-06

           Step           Time
       38990000    77980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64588e+03    1.81581e+04    1.25166e+04    1.17552e+03   -2.95682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40180e+03    1.04078e+05    2.79982e+05   -1.71394e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21037e+04   -1.72972e+06    3.50484e+05   -1.37923e+06   -1.13035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14545e+02   -2.10763e+02    3.68952e+00    3.97375e-06

           Step           Time
       38995000    77990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30823e+03    1.81205e+04    1.25957e+04    1.14287e+03   -2.94339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55190e+03    1.04211e+05    2.79452e+05   -1.71537e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20349e+04   -1.73145e+06    3.47420e+05   -1.38403e+06   -1.13030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.11115e+02    2.61659e+01    3.72395e-06

           Step           Time
       39000000    78000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56059e+03    1.81313e+04    1.23637e+04    1.07256e+03   -2.82636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52628e+03    1.04444e+05    2.81277e+05   -1.71729e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19487e+04   -1.72913e+06    3.46395e+05   -1.38273e+06   -1.13024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10876e+02   -2.11588e+02    1.24196e+02    3.90639e-06

           Step           Time
       39005000    78010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68946e+03    1.87589e+04    1.23305e+04    1.07798e+03   -2.94876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43187e+03    1.03951e+05    2.78950e+05   -1.71411e+04   -2.14487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23227e+04   -1.72544e+06    3.49943e+05   -1.37550e+06   -1.13022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14060e+02   -2.10806e+02   -1.67684e+01    3.92548e-06

           Step           Time
       39010000    78020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85668e+03    1.82611e+04    1.23852e+04    1.07923e+03   -2.88883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42816e+03    1.04142e+05    2.80702e+05   -1.71820e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20328e+04   -1.73154e+06    3.46503e+05   -1.38504e+06   -1.13015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10973e+02   -2.11813e+02   -2.42471e+01    3.79017e-06

           Step           Time
       39015000    78030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61231e+03    1.80693e+04    1.24507e+04    1.08428e+03   -2.97635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43867e+03    1.04792e+05    2.78739e+05   -1.71626e+04   -2.15160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22237e+04   -1.73233e+06    3.48364e+05   -1.38396e+06   -1.13016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11333e+02   -7.43399e+01    3.91718e-06

           Step           Time
       39020000    78040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58969e+03    1.87464e+04    1.23970e+04    1.09851e+03   -2.91483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41385e+03    1.04130e+05    2.79642e+05   -1.71473e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20686e+04   -1.72860e+06    3.47771e+05   -1.38082e+06   -1.13007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.10958e+02   -3.84618e+01    3.92923e-06

           Step           Time
       39025000    78050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55392e+03    1.83933e+04    1.26288e+04    1.06552e+03   -2.94439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51616e+03    1.04538e+05    2.78192e+05   -1.71881e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21942e+04   -1.73100e+06    3.45394e+05   -1.38561e+06   -1.13005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09977e+02   -2.11961e+02   -2.51617e+01    3.73354e-06

           Step           Time
       39030000    78060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40838e+03    1.83854e+04    1.23493e+04    1.07778e+03   -2.87000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59599e+03    1.04631e+05    2.77951e+05   -1.71079e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72800e+06    3.47578e+05   -1.38042e+06   -1.13006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.09992e+02   -6.51021e+01    3.95010e-06

           Step           Time
       39035000    78070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63068e+03    1.83352e+04    1.23975e+04    1.12984e+03   -2.94475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55062e+03    1.04503e+05    2.79468e+05   -1.71355e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22832e+04   -1.72891e+06    3.49399e+05   -1.37951e+06   -1.13000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.10669e+02    2.73638e+01    3.97365e-06

           Step           Time
       39040000    78080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66630e+03    1.81770e+04    1.24236e+04    1.10940e+03   -2.84031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53356e+03    1.04306e+05    2.81216e+05   -1.71750e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21334e+04   -1.73063e+06    3.48912e+05   -1.38172e+06   -1.12997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11640e+02    2.51248e+01    4.01302e-06

           Step           Time
       39045000    78090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57773e+03    1.83053e+04    1.25520e+04    1.12420e+03   -2.91737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53573e+03    1.04226e+05    2.80270e+05   -1.71532e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19823e+04   -1.72852e+06    3.48903e+05   -1.37962e+06   -1.12992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11103e+02    6.98762e+00    3.91320e-06

           Step           Time
       39050000    78100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50232e+03    1.86947e+04    1.23477e+04    1.06690e+03   -3.02709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40726e+03    1.04192e+05    2.80545e+05   -1.71670e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19741e+04   -1.73079e+06    3.49113e+05   -1.38167e+06   -1.12985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11444e+02   -4.76167e+01    3.91695e-06

           Step           Time
       39055000    78110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54682e+03    1.87505e+04    1.23002e+04    1.17362e+03   -2.99884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48628e+03    1.04167e+05    2.79144e+05   -1.71198e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20925e+04   -1.72849e+06    3.50795e+05   -1.37769e+06   -1.12986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14825e+02   -2.10284e+02   -2.76697e+01    3.88817e-06

           Step           Time
       39060000    78120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51479e+03    1.83025e+04    1.25685e+04    1.08224e+03   -3.03324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54723e+03    1.04416e+05    2.79310e+05   -1.71331e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20363e+04   -1.72950e+06    3.49430e+05   -1.38007e+06   -1.12983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10609e+02   -1.47765e+00    3.91956e-06

           Step           Time
       39065000    78130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48178e+03    1.84779e+04    1.23670e+04    1.04512e+03   -2.99092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49602e+03    1.04021e+05    2.76792e+05   -1.71439e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21930e+04   -1.72956e+06    3.49200e+05   -1.38036e+06   -1.12983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10876e+02   -9.68397e+01    4.08254e-06

           Step           Time
       39070000    78140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50182e+03    1.87641e+04    1.23508e+04    1.00883e+03   -2.92001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40979e+03    1.04619e+05    2.79580e+05   -1.71845e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19706e+04   -1.73107e+06    3.48581e+05   -1.38249e+06   -1.12979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.11872e+02   -2.42287e+01    3.99661e-06

           Step           Time
       39075000    78150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37966e+03    1.79301e+04    1.25142e+04    1.10066e+03   -2.90460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58905e+03    1.04470e+05    2.79386e+05   -1.71859e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19438e+04   -1.73082e+06    3.48107e+05   -1.38271e+06   -1.12975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11907e+02    2.47496e+01    3.92372e-06

           Step           Time
       39080000    78160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64463e+03    1.83275e+04    1.24042e+04    1.09295e+03   -2.79360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66030e+03    1.03981e+05    2.78505e+05   -1.71795e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20269e+04   -1.73008e+06    3.50022e+05   -1.38005e+06   -1.12973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.11751e+02   -4.68463e+00    3.86587e-06

           Step           Time
       39085000    78170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54792e+03    1.83947e+04    1.25032e+04    1.09737e+03   -2.93824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49258e+03    1.04061e+05    2.79644e+05   -1.71531e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18945e+04   -1.72938e+06    3.48918e+05   -1.38046e+06   -1.12970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11101e+02    3.87518e+01    4.03145e-06

           Step           Time
       39090000    78180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73768e+03    1.83311e+04    1.23070e+04    1.08062e+03   -2.81281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39662e+03    1.03980e+05    2.80295e+05   -1.71997e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20584e+04   -1.73109e+06    3.48901e+05   -1.38219e+06   -1.12965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.12249e+02    1.99819e+01    4.09263e-06

           Step           Time
       39095000    78190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69444e+03    1.80927e+04    1.25573e+04    1.07978e+03   -2.92225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34841e+03    1.04702e+05    2.80206e+05   -1.71533e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19165e+04   -1.72829e+06    3.49207e+05   -1.37908e+06   -1.12964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11105e+02    2.43931e+01    3.93634e-06

           Step           Time
       39100000    78200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70510e+03    1.84577e+04    1.26112e+04    1.09080e+03   -2.97168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53531e+03    1.03868e+05    2.79909e+05   -1.71584e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21205e+04   -1.72866e+06    3.49416e+05   -1.37924e+06   -1.12955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.11231e+02    8.59769e+01    3.77696e-06

           Step           Time
       39105000    78210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39496e+03    1.82818e+04    1.24665e+04    1.11479e+03   -2.97658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62810e+03    1.04391e+05    2.81194e+05   -1.71962e+04   -2.15360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21692e+04   -1.73213e+06    3.47747e+05   -1.38438e+06   -1.12955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.12162e+02    1.39144e+02    3.93662e-06

           Step           Time
       39110000    78220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37555e+03    1.84050e+04    1.24422e+04    1.12117e+03   -2.85332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54827e+03    1.04467e+05    2.80356e+05   -1.71703e+04   -2.15307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21210e+04   -1.73226e+06    3.49427e+05   -1.38283e+06   -1.12951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.11523e+02    1.04495e+02    3.83123e-06

           Step           Time
       39115000    78230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62138e+03    1.85180e+04    1.23784e+04    1.19377e+03   -2.93560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45839e+03    1.04960e+05    2.78070e+05   -1.71462e+04   -2.14630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21001e+04   -1.72709e+06    3.48453e+05   -1.37863e+06   -1.12950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.10931e+02   -4.78901e+00    3.88631e-06

           Step           Time
       39120000    78240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58058e+03    1.83240e+04    1.23006e+04    1.01377e+03   -3.01661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42333e+03    1.04806e+05    2.80229e+05   -1.71683e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21050e+04   -1.72879e+06    3.48599e+05   -1.38019e+06   -1.12948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.11475e+02    1.02359e+02    3.86719e-06

           Step           Time
       39125000    78250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57038e+03    1.80271e+04    1.21351e+04    1.09124e+03   -2.78127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54557e+03    1.04496e+05    2.77893e+05   -1.71376e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20240e+04   -1.72854e+06    3.47683e+05   -1.38085e+06   -1.12946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.10719e+02   -6.67945e+01    3.99652e-06

           Step           Time
       39130000    78260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58094e+03    1.81127e+04    1.23626e+04    1.12422e+03   -2.93732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49157e+03    1.04666e+05    2.76712e+05   -1.71390e+04   -2.14419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21032e+04   -1.72711e+06    3.47526e+05   -1.37958e+06   -1.12942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11891e+02   -2.10755e+02   -1.17206e+02    3.84479e-06

           Step           Time
       39135000    78270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53227e+03    1.81197e+04    1.25473e+04    1.14430e+03   -2.91141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58596e+03    1.04466e+05    2.78508e+05   -1.71570e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21893e+04   -1.72953e+06    3.49996e+05   -1.37954e+06   -1.12939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14107e+02   -2.11196e+02   -3.26199e+01    3.93526e-06

           Step           Time
       39140000    78280.00000

Writing checkpoint, step 39140000 at Thu Dec 14 05:59:24 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65744e+03    1.85313e+04    1.24396e+04    1.04397e+03   -2.90332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45056e+03    1.03983e+05    2.80262e+05   -1.71865e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21388e+04   -1.72845e+06    3.50701e+05   -1.37775e+06   -1.12937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14741e+02   -2.11923e+02    6.75093e+01    3.83621e-06

           Step           Time
       39145000    78290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64858e+03    1.83305e+04    1.24591e+04    1.20832e+03   -2.88509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46172e+03    1.04430e+05    2.75613e+05   -1.71313e+04   -2.14312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22106e+04   -1.72677e+06    3.50333e+05   -1.37644e+06   -1.12934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14410e+02   -2.10564e+02   -1.19026e+02    3.91573e-06

           Step           Time
       39150000    78300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50978e+03    1.76257e+04    1.24571e+04    1.08154e+03   -2.82323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48321e+03    1.04950e+05    2.78664e+05   -1.71600e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19670e+04   -1.73130e+06    3.47097e+05   -1.38420e+06   -1.12935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11506e+02   -2.11269e+02   -9.03904e+01    3.95066e-06

           Step           Time
       39155000    78310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61923e+03    1.79287e+04    1.26897e+04    1.02657e+03   -2.91566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48193e+03    1.04445e+05    2.78164e+05   -1.71427e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20768e+04   -1.73078e+06    3.48075e+05   -1.38271e+06   -1.12931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.10846e+02   -8.31134e+01    3.76587e-06

           Step           Time
       39160000    78320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36109e+03    1.86244e+04    1.24646e+04    1.14346e+03   -2.86903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56608e+03    1.04490e+05    2.79164e+05   -1.71463e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20409e+04   -1.72804e+06    3.50385e+05   -1.37765e+06   -1.12924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14457e+02   -2.10933e+02    3.76077e+01    3.81311e-06

           Step           Time
       39165000    78330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58864e+03    1.84256e+04    1.26611e+04    1.10759e+03   -2.88638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39479e+03    1.04164e+05    2.77777e+05   -1.71676e+04   -2.14666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20886e+04   -1.72850e+06    3.48238e+05   -1.38027e+06   -1.12920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.11458e+02   -3.83421e+01    3.99964e-06

           Step           Time
       39170000    78340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48576e+03    1.83103e+04    1.24026e+04    1.05796e+03   -2.96448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47631e+03    1.04852e+05    2.78324e+05   -1.71732e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21476e+04   -1.73077e+06    3.49686e+05   -1.38108e+06   -1.12921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.11596e+02   -1.15909e+01    3.96050e-06

           Step           Time
       39175000    78350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46890e+03    1.85417e+04    1.24119e+04    1.08164e+03   -3.00711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58766e+03    1.04516e+05    2.75555e+05   -1.70959e+04   -2.14559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22180e+04   -1.72931e+06    3.49045e+05   -1.38027e+06   -1.12915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.09697e+02   -1.50433e+02    3.73029e-06

           Step           Time
       39180000    78360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56777e+03    1.80899e+04    1.25364e+04    1.09549e+03   -2.97051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55777e+03    1.04831e+05    2.79415e+05   -1.71620e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18984e+04   -1.73003e+06    3.49141e+05   -1.38089e+06   -1.12914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11321e+02    5.71703e+01    3.73056e-06

           Step           Time
       39185000    78370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40921e+03    1.80037e+04    1.25334e+04    1.05213e+03   -2.82452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53379e+03    1.04752e+05    2.77276e+05   -1.71316e+04   -2.14553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20813e+04   -1.72784e+06    3.48486e+05   -1.37936e+06   -1.12913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.10573e+02   -9.12666e+01    3.81415e-06

           Step           Time
       39190000    78380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42834e+03    1.85713e+04    1.25024e+04    1.05743e+03   -2.94485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53941e+03    1.04654e+05    2.79302e+05   -1.72012e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20839e+04   -1.73103e+06    3.49643e+05   -1.38138e+06   -1.12907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.12284e+02    2.14813e+01    3.81815e-06

           Step           Time
       39195000    78390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39533e+03    1.83774e+04    1.23132e+04    1.07215e+03   -2.81816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49298e+03    1.04353e+05    2.78918e+05   -1.71508e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21943e+04   -1.73018e+06    3.49140e+05   -1.38104e+06   -1.12909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11044e+02   -2.76708e+00    3.70831e-06

           Step           Time
       39200000    78400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64721e+03    1.81708e+04    1.25425e+04    1.08316e+03   -3.05051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51763e+03    1.04662e+05    2.79654e+05   -1.71726e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20754e+04   -1.73117e+06    3.50033e+05   -1.38113e+06   -1.12904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14141e+02   -2.11581e+02   -1.94310e+00    3.72699e-06

           Step           Time
       39205000    78410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33949e+03    1.80450e+04    1.22374e+04    1.03811e+03   -2.87549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57660e+03    1.04929e+05    2.81953e+05   -1.71781e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21227e+04   -1.72964e+06    3.48609e+05   -1.38103e+06   -1.12901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11717e+02    1.51212e+02    3.83116e-06

           Step           Time
       39210000    78420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78620e+03    1.81753e+04    1.22989e+04    1.05199e+03   -2.83661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61993e+03    1.04172e+05    2.79946e+05   -1.71458e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20241e+04   -1.73148e+06    3.48829e+05   -1.38265e+06   -1.12896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.10920e+02   -3.94218e+01    3.82407e-06

           Step           Time
       39215000    78430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67500e+03    1.78890e+04    1.22075e+04    1.04009e+03   -2.85015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46758e+03    1.04732e+05    2.79240e+05   -1.71816e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19970e+04   -1.73274e+06    3.48138e+05   -1.38460e+06   -1.12895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.11801e+02   -3.78672e+01    3.79218e-06

           Step           Time
       39220000    78440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51443e+03    1.84023e+04    1.24368e+04    1.09558e+03   -2.98921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37221e+03    1.04607e+05    2.77938e+05   -1.71799e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20815e+04   -1.72880e+06    3.50197e+05   -1.37861e+06   -1.12894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14289e+02   -2.11759e+02   -2.63173e+00    3.84388e-06

           Step           Time
       39225000    78450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37336e+03    1.82995e+04    1.21676e+04    1.02819e+03   -2.92063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50135e+03    1.04500e+05    2.81231e+05   -1.71552e+04   -2.15323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20597e+04   -1.73215e+06    3.47398e+05   -1.38475e+06   -1.12894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11776e+02   -2.11153e+02    8.70607e+01    3.65561e-06

           Step           Time
       39230000    78460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54083e+03    1.83526e+04    1.25363e+04    1.15080e+03   -2.86839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61400e+03    1.03906e+05    2.77705e+05   -1.71495e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21855e+04   -1.72786e+06    3.50354e+05   -1.37750e+06   -1.12888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14429e+02   -2.11013e+02    1.00547e+01    3.86398e-06

           Step           Time
       39235000    78470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34337e+03    1.83959e+04    1.24760e+04    1.03948e+03   -2.97464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66106e+03    1.04291e+05    2.77754e+05   -1.71524e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19622e+04   -1.72918e+06    3.49385e+05   -1.37980e+06   -1.12886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.11084e+02    2.66080e+01    3.84838e-06

           Step           Time
       39240000    78480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42034e+03    1.82210e+04    1.25029e+04    1.14550e+03   -2.94281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64421e+03    1.04573e+05    2.77406e+05   -1.71095e+04   -2.14467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20029e+04   -1.72680e+06    3.48320e+05   -1.37848e+06   -1.12882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10031e+02   -3.26623e+01    3.81918e-06

           Step           Time
       39245000    78490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52649e+03    1.85183e+04    1.25569e+04    1.19359e+03   -2.92999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49001e+03    1.04326e+05    2.80024e+05   -1.71704e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21216e+04   -1.72887e+06    3.48662e+05   -1.38021e+06   -1.12882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11526e+02    6.62639e+01    3.83109e-06

           Step           Time
       39250000    78500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79345e+03    1.82028e+04    1.24768e+04    1.10510e+03   -2.93997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51908e+03    1.04350e+05    2.77944e+05   -1.71478e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21318e+04   -1.72981e+06    3.49103e+05   -1.38071e+06   -1.12877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10970e+02   -8.64783e+01    3.73019e-06

           Step           Time
       39255000    78510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47664e+03    1.84848e+04    1.23435e+04    1.05716e+03   -2.84462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51712e+03    1.04284e+05    2.79685e+05   -1.71815e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22329e+04   -1.72966e+06    3.47775e+05   -1.38189e+06   -1.12872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.11800e+02    8.33539e+01    3.74092e-06

           Step           Time
       39260000    78520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72284e+03    1.85439e+04    1.23299e+04    1.11718e+03   -2.80126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38620e+03    1.04165e+05    2.80230e+05   -1.71605e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20761e+04   -1.72735e+06    3.46941e+05   -1.38041e+06   -1.12872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11366e+02   -2.11284e+02    1.68885e+01    3.91063e-06

           Step           Time
       39265000    78530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46441e+03    1.84201e+04    1.23368e+04    1.01377e+03   -2.89174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60171e+03    1.04726e+05    2.79643e+05   -1.71702e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21919e+04   -1.73123e+06    3.49425e+05   -1.38180e+06   -1.12870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.11521e+02    1.52863e+01    3.85893e-06

           Step           Time
       39270000    78540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55683e+03    1.88191e+04    1.24194e+04    9.87409e+02   -2.97102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53593e+03    1.04043e+05    2.77088e+05   -1.71478e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21607e+04   -1.72973e+06    3.49914e+05   -1.37981e+06   -1.12866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.10970e+02   -1.18088e+02    3.73938e-06

           Step           Time
       39275000    78550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64971e+03    1.81969e+04    1.24538e+04    1.07683e+03   -2.85069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49539e+03    1.04276e+05    2.78135e+05   -1.71514e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21172e+04   -1.72984e+06    3.50688e+05   -1.37916e+06   -1.12868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14729e+02   -2.11058e+02   -5.73079e+01    3.73422e-06

           Step           Time
       39280000    78560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36713e+03    1.84688e+04    1.25226e+04    1.14735e+03   -2.88154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55455e+03    1.03964e+05    2.82267e+05   -1.70971e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21251e+04   -1.72974e+06    3.47973e+05   -1.38177e+06   -1.12860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.09727e+02    9.90913e+01    3.70645e-06

           Step           Time
       39285000    78570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54216e+03    1.85078e+04    1.24820e+04    1.09063e+03   -3.06237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53142e+03    1.04436e+05    2.80301e+05   -1.71690e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21365e+04   -1.73136e+06    3.49361e+05   -1.38200e+06   -1.12860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11491e+02   -3.59094e+01    3.52802e-06

           Step           Time
       39290000    78580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55102e+03    1.83139e+04    1.24563e+04    1.02147e+03   -2.97932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47145e+03    1.04495e+05    2.78716e+05   -1.71250e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21589e+04   -1.73101e+06    3.47042e+05   -1.38397e+06   -1.12855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11457e+02   -2.10410e+02   -5.13298e+01    3.62062e-06

           Step           Time
       39295000    78590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50926e+03    1.84789e+04    1.22838e+04    1.11993e+03   -2.90607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53002e+03    1.04477e+05    2.80174e+05   -1.71934e+04   -2.15294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21711e+04   -1.73229e+06    3.49030e+05   -1.38326e+06   -1.12850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.12093e+02    3.77391e+01    3.66567e-06

           Step           Time
       39300000    78600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71219e+03    1.86808e+04    1.24785e+04    1.11201e+03   -2.91783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35434e+03    1.04010e+05    2.82271e+05   -1.71858e+04   -2.15423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20838e+04   -1.73163e+06    3.48098e+05   -1.38353e+06   -1.12846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11905e+02    9.78813e+01    3.81506e-06

           Step           Time
       39305000    78610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50499e+03    1.87301e+04    1.22524e+04    1.06584e+03   -3.00905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34830e+03    1.04359e+05    2.81088e+05   -1.71478e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20927e+04   -1.72999e+06    3.45855e+05   -1.38413e+06   -1.12842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.10971e+02    5.27003e+01    3.75987e-06

           Step           Time
       39310000    78620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70648e+03    1.87751e+04    1.23861e+04    1.00240e+03   -2.90628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45528e+03    1.04146e+05    2.80395e+05   -1.71670e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23474e+04   -1.72824e+06    3.49859e+05   -1.37838e+06   -1.12836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13985e+02   -2.11444e+02    1.56034e+01    3.78997e-06

           Step           Time
       39315000    78630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40631e+03    1.82477e+04    1.25404e+04    1.09871e+03   -2.89886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45493e+03    1.04663e+05    2.80436e+05   -1.71302e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19275e+04   -1.72950e+06    3.49474e+05   -1.38003e+06   -1.12839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.10539e+02    7.18105e+01    3.64981e-06

           Step           Time
       39320000    78640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54505e+03    1.81954e+04    1.27247e+04    1.10621e+03   -2.86014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49048e+03    1.04627e+05    2.82468e+05   -1.71932e+04   -2.15649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19283e+04   -1.73346e+06    3.48484e+05   -1.38497e+06   -1.12831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.12087e+02    4.34373e+01    3.69940e-06

           Step           Time
       39325000    78650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66284e+03    1.83657e+04    1.24565e+04    1.13877e+03   -2.96139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53917e+03    1.04552e+05    2.76808e+05   -1.71254e+04   -2.14420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19084e+04   -1.72686e+06    3.49919e+05   -1.37694e+06   -1.12826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.10421e+02   -6.17706e+01    3.74773e-06

           Step           Time
       39330000    78660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89314e+03    1.83621e+04    1.22672e+04    1.05150e+03   -2.79280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48651e+03    1.04057e+05    2.79092e+05   -1.71722e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20837e+04   -1.72845e+06    3.48349e+05   -1.38010e+06   -1.12822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11570e+02    2.11584e+00    3.69739e-06

           Step           Time
       39335000    78670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77754e+03    1.84181e+04    1.24678e+04    1.10771e+03   -2.81415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49279e+03    1.03571e+05    2.78784e+05   -1.71533e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20695e+04   -1.72852e+06    3.49228e+05   -1.37929e+06   -1.12821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.11105e+02   -3.07464e+01    3.54469e-06

           Step           Time
       39340000    78680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71043e+03    1.81375e+04    1.24968e+04    1.14912e+03   -2.78457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44773e+03    1.03776e+05    2.79917e+05   -1.71609e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21460e+04   -1.72909e+06    3.49841e+05   -1.37925e+06   -1.12822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13968e+02   -2.11293e+02    4.93344e+01    3.63073e-06

           Step           Time
       39345000    78690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71122e+03    1.83697e+04    1.24207e+04    1.01387e+03   -2.79277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51776e+03    1.04393e+05    2.78894e+05   -1.71730e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18997e+04   -1.73038e+06    3.47479e+05   -1.38291e+06   -1.12814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11849e+02   -2.11591e+02   -2.67064e+01    3.82014e-06

           Step           Time
       39350000    78700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48272e+03    1.85777e+04    1.22332e+04    1.09557e+03   -2.89940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46334e+03    1.04175e+05    2.80062e+05   -1.71628e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20919e+04   -1.73017e+06    3.47996e+05   -1.38217e+06   -1.12812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.11339e+02    4.56101e+01    3.76789e-06

           Step           Time
       39355000    78710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78723e+03    1.86188e+04    1.23501e+04    1.01519e+03   -3.02757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40497e+03    1.04080e+05    2.79969e+05   -1.71640e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19817e+04   -1.72855e+06    3.50003e+05   -1.37855e+06   -1.12809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14114e+02   -2.11368e+02   -4.59723e+00    3.83016e-06

           Step           Time
       39360000    78720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57274e+03    1.84867e+04    1.24593e+04    1.06800e+03   -3.03520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54275e+03    1.04578e+05    2.78764e+05   -1.71532e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21090e+04   -1.72945e+06    3.48275e+05   -1.38117e+06   -1.12811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11104e+02    3.78021e+01    3.75808e-06

           Step           Time
       39365000    78730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83299e+03    1.84311e+04    1.23431e+04    1.03848e+03   -2.94944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62399e+03    1.04235e+05    2.79974e+05   -1.71408e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20897e+04   -1.72800e+06    3.50231e+05   -1.37777e+06   -1.12810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14318e+02   -2.10799e+02    5.31005e+01    3.70251e-06

           Step           Time
       39370000    78740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79706e+03    1.82882e+04    1.24604e+04    1.10384e+03   -2.88833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29779e+03    1.04417e+05    2.80537e+05   -1.71793e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20285e+04   -1.72940e+06    3.49237e+05   -1.38017e+06   -1.12808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11746e+02    1.78205e+01    3.71003e-06

           Step           Time
       39375000    78750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56662e+03    1.83294e+04    1.23655e+04    1.03416e+03   -2.81752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62510e+03    1.04185e+05    2.78448e+05   -1.71539e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20695e+04   -1.72916e+06    3.50256e+05   -1.37890e+06   -1.12803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14341e+02   -2.11121e+02   -3.53873e+01    3.65539e-06

           Step           Time
       39380000    78760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45300e+03    1.82891e+04    1.26173e+04    1.08622e+03   -2.97923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52795e+03    1.04514e+05    2.77352e+05   -1.71390e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21327e+04   -1.72852e+06    3.49183e+05   -1.37934e+06   -1.12797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10753e+02   -7.41084e+01    3.75529e-06

           Step           Time
       39385000    78770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45877e+03    1.82639e+04    1.24540e+04    1.08147e+03   -2.89014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44551e+03    1.04495e+05    2.79517e+05   -1.71799e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21287e+04   -1.73073e+06    3.49133e+05   -1.38160e+06   -1.12796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.11760e+02    1.40777e+01    3.76579e-06

           Step           Time
       39390000    78780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55573e+03    1.83242e+04    1.25547e+04    1.17706e+03   -2.92907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47303e+03    1.03882e+05    2.78213e+05   -1.71558e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21105e+04   -1.73023e+06    3.50057e+05   -1.38018e+06   -1.12795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14162e+02   -2.11166e+02   -1.69823e+01    3.71246e-06

           Step           Time
       39395000    78790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34052e+03    1.85893e+04    1.25635e+04    1.08849e+03   -2.95947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56349e+03    1.04327e+05    2.79793e+05   -1.71648e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20841e+04   -1.73089e+06    3.48298e+05   -1.38259e+06   -1.12788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11387e+02    7.91338e+01    3.64817e-06

           Step           Time
       39400000    78800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64415e+03    1.86921e+04    1.24254e+04    1.08097e+03   -2.91818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44335e+03    1.03829e+05    2.80599e+05   -1.71556e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21808e+04   -1.72850e+06    3.49009e+05   -1.37950e+06   -1.12788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11163e+02    6.24724e+01    3.58237e-06

           Step           Time
       39405000    78810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42433e+03    1.81391e+04    1.22863e+04    1.09299e+03   -3.03933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59558e+03    1.04579e+05    2.76620e+05   -1.71592e+04   -2.14645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19810e+04   -1.72993e+06    3.46249e+05   -1.38368e+06   -1.12786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.11251e+02   -1.10533e+02    3.50926e-06

           Step           Time
       39410000    78820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38683e+03    1.81638e+04    1.22781e+04    1.09031e+03   -3.00339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51979e+03    1.04482e+05    2.79143e+05   -1.71799e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21400e+04   -1.73154e+06    3.47668e+05   -1.38388e+06   -1.12782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12019e+02   -2.11761e+02   -3.61899e+01    3.67322e-06

           Step           Time
       39415000    78830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58763e+03    1.83290e+04    1.25187e+04    1.08024e+03   -2.86349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50955e+03    1.04390e+05    2.77944e+05   -1.71597e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20631e+04   -1.73010e+06    3.48912e+05   -1.38118e+06   -1.12779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11263e+02   -8.23880e+01    3.51996e-06

           Step           Time
       39420000    78840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43135e+03    1.81094e+04    1.25730e+04    1.14972e+03   -2.95475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47114e+03    1.04260e+05    2.81544e+05   -1.71274e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19859e+04   -1.73079e+06    3.45954e+05   -1.38484e+06   -1.12779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10480e+02   -2.10469e+02    4.57799e+01    3.61810e-06

           Step           Time
       39425000    78850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76754e+03    1.84923e+04    1.24179e+04    1.15672e+03   -2.85469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47573e+03    1.03754e+05    2.77859e+05   -1.71508e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21227e+04   -1.72838e+06    3.49923e+05   -1.37846e+06   -1.12776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14042e+02   -2.11043e+02   -1.10845e+01    3.79138e-06

           Step           Time
       39430000    78860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57740e+03    1.85618e+04    1.25003e+04    1.16531e+03   -2.88942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50097e+03    1.04003e+05    2.80358e+05   -1.71706e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20941e+04   -1.72875e+06    3.50291e+05   -1.37846e+06   -1.12770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14373e+02   -2.11532e+02    5.39775e+01    3.65928e-06

           Step           Time
       39435000    78870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61642e+03    1.85807e+04    1.24345e+04    1.14160e+03   -2.99269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45517e+03    1.04293e+05    2.78214e+05   -1.71638e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21963e+04   -1.72967e+06    3.49193e+05   -1.38048e+06   -1.12763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.11364e+02   -4.20910e+01    3.82783e-06

           Step           Time
       39440000    78880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68832e+03    1.79977e+04    1.24346e+04    1.10261e+03   -2.89510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50787e+03    1.04137e+05    2.78154e+05   -1.71544e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21437e+04   -1.72926e+06    3.48138e+05   -1.38113e+06   -1.12762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.11133e+02   -8.73736e+01    3.56656e-06

           Step           Time
       39445000    78890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44648e+03    1.79538e+04    1.24904e+04    1.10237e+03   -2.95109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48536e+03    1.03968e+05    2.77423e+05   -1.71573e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19263e+04   -1.73220e+06    3.48180e+05   -1.38402e+06   -1.12761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11205e+02   -3.52699e+01    3.76838e-06

           Step           Time
       39450000    78900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53748e+03    1.82853e+04    1.25662e+04    1.10086e+03   -3.07267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54658e+03    1.04035e+05    2.78376e+05   -1.71782e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20421e+04   -1.73113e+06    3.49483e+05   -1.38165e+06   -1.12761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.11719e+02   -3.45613e+01    3.69356e-06

           Step           Time
       39455000    78910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42102e+03    1.87474e+04    1.23606e+04    1.09864e+03   -2.92721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49152e+03    1.04004e+05    2.80389e+05   -1.71795e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22448e+04   -1.72926e+06    3.49350e+05   -1.37991e+06   -1.12754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13528e+02   -2.11750e+02    4.67298e+01    3.64923e-06

           Step           Time
       39460000    78920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51301e+03    1.84061e+04    1.23825e+04    1.05553e+03   -2.84976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59131e+03    1.03837e+05    2.80812e+05   -1.71409e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22615e+04   -1.72927e+06    3.48935e+05   -1.38034e+06   -1.12753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10801e+02    9.63061e+01    3.94110e-06

           Step           Time
       39465000    78930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44757e+03    1.84720e+04    1.25407e+04    1.15972e+03   -2.88190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56005e+03    1.04277e+05    2.79275e+05   -1.71538e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22045e+04   -1.72810e+06    3.48107e+05   -1.37999e+06   -1.12744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11117e+02    5.17096e+01    3.83067e-06

           Step           Time
       39470000    78940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48887e+03    1.85335e+04    1.25260e+04    1.14334e+03   -2.98759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56248e+03    1.04063e+05    2.78220e+05   -1.71368e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22622e+04   -1.72877e+06    3.49509e+05   -1.37926e+06   -1.12741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.10699e+02   -5.28727e+01    3.59467e-06

           Step           Time
       39475000    78950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45387e+03    1.82352e+04    1.21740e+04    1.05922e+03   -2.83887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52185e+03    1.04109e+05    2.76182e+05   -1.71579e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21306e+04   -1.73183e+06    3.48723e+05   -1.38311e+06   -1.12744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.11218e+02   -1.30389e+02    3.60147e-06

           Step           Time
       39480000    78960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60656e+03    1.80832e+04    1.25612e+04    1.17322e+03   -2.92026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46320e+03    1.04323e+05    2.77035e+05   -1.71599e+04   -2.14467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20546e+04   -1.72745e+06    3.47786e+05   -1.37966e+06   -1.12737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.11268e+02   -7.63180e+01    3.72775e-06

           Step           Time
       39485000    78970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50026e+03    1.82647e+04    1.25159e+04    1.10983e+03   -2.92411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52883e+03    1.04630e+05    2.79239e+05   -1.71890e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22354e+04   -1.72845e+06    3.47206e+05   -1.38124e+06   -1.12732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11604e+02   -2.11985e+02    8.72074e+01    3.70912e-06

           Step           Time
       39490000    78980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47595e+03    1.81541e+04    1.23087e+04    1.11433e+03   -2.90594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50200e+03    1.04107e+05    2.79568e+05   -1.71668e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20464e+04   -1.73012e+06    3.47352e+05   -1.38277e+06   -1.12730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11735e+02   -2.11437e+02    3.47420e+01    3.68144e-06

           Step           Time
       39495000    78990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52764e+03    1.79094e+04    1.25329e+04    1.03969e+03   -3.02390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57274e+03    1.04062e+05    2.78886e+05   -1.71325e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21804e+04   -1.72932e+06    3.49718e+05   -1.37960e+06   -1.12729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.10596e+02    6.84652e+01    3.77846e-06

           Step           Time
       39500000    79000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57706e+03    1.83254e+04    1.24274e+04    1.19403e+03   -3.00042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44158e+03    1.04071e+05    2.79199e+05   -1.71705e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22459e+04   -1.72883e+06    3.50453e+05   -1.37837e+06   -1.12729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14518e+02   -2.11529e+02   -4.88359e+00    3.76491e-06

           Step           Time
       39505000    79010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63588e+03    1.81035e+04    1.26275e+04    1.05779e+03   -2.86280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54046e+03    1.03910e+05    2.79938e+05   -1.71549e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19826e+04   -1.72933e+06    3.47877e+05   -1.38145e+06   -1.12716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11144e+02    5.49994e+01    3.70392e-06

           Step           Time
       39510000    79020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50580e+03    1.82504e+04    1.25224e+04    1.14135e+03   -2.92314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42748e+03    1.04381e+05    2.78489e+05   -1.71735e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21153e+04   -1.72935e+06    3.48544e+05   -1.38080e+06   -1.12722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.11602e+02   -5.97523e+01    3.69284e-06

           Step           Time
       39515000    79030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34805e+03    1.83516e+04    1.26469e+04    1.13321e+03   -3.01473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59560e+03    1.04262e+05    2.76148e+05   -1.71506e+04   -2.14421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20456e+04   -1.72785e+06    3.47523e+05   -1.38032e+06   -1.12714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.11039e+02   -1.36455e+02    3.90786e-06

           Step           Time
       39520000    79040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49204e+03    1.79627e+04    1.24225e+04    1.06633e+03   -2.96054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57379e+03    1.04411e+05    2.76904e+05   -1.71734e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.73169e+06    3.46798e+05   -1.38490e+06   -1.12714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11238e+02   -2.11601e+02   -3.43065e+01    3.68077e-06

           Step           Time
       39525000    79050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53738e+03    1.85592e+04    1.25825e+04    1.10634e+03   -3.03387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50155e+03    1.04016e+05    2.77787e+05   -1.71561e+04   -2.14503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21826e+04   -1.72695e+06    3.49238e+05   -1.37771e+06   -1.12708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11174e+02   -3.86536e+01    3.85774e-06

           Step           Time
       39530000    79060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55264e+03    1.82949e+04    1.24783e+04    1.07397e+03   -2.90718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60160e+03    1.04068e+05    2.81209e+05   -1.71919e+04   -2.15345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21285e+04   -1.73214e+06    3.49630e+05   -1.38251e+06   -1.12701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.12055e+02    1.17471e+02    3.60600e-06

           Step           Time
       39535000    79070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75510e+03    1.82393e+04    1.25422e+04    1.06809e+03   -2.99191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45614e+03    1.03730e+05    2.78549e+05   -1.71378e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22276e+04   -1.72993e+06    3.48893e+05   -1.38104e+06   -1.12702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10724e+02   -1.05174e+02    3.62295e-06

           Step           Time
       39540000    79080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53101e+03    1.81281e+04    1.25941e+04    1.14102e+03   -3.00175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65638e+03    1.04014e+05    2.78344e+05   -1.71803e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20442e+04   -1.72962e+06    3.50018e+05   -1.37960e+06   -1.12703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14127e+02   -2.11770e+02   -3.02403e+00    3.75401e-06

           Step           Time
       39545000    79090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55164e+03    1.85389e+04    1.23963e+04    1.12010e+03   -2.86224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43050e+03    1.04713e+05    2.79069e+05   -1.71555e+04   -2.14775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20867e+04   -1.72787e+06    3.48774e+05   -1.37909e+06   -1.12695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11160e+02   -1.12646e+00    3.75117e-06

           Step           Time
       39550000    79100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79844e+03    1.89120e+04    1.24975e+04    1.05306e+03   -2.91673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44914e+03    1.03776e+05    2.77984e+05   -1.71564e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19942e+04   -1.72920e+06    3.52903e+05   -1.37629e+06   -1.12693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16716e+02   -2.11181e+02   -6.51529e-01    3.71724e-06

           Step           Time
       39555000    79110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38041e+03    1.80230e+04    1.24518e+04    1.08539e+03   -2.90801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60615e+03    1.04706e+05    2.79291e+05   -1.71364e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21757e+04   -1.73025e+06    3.48357e+05   -1.38189e+06   -1.12695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10689e+02    3.86054e+00    3.66938e-06

           Step           Time
       39560000    79120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37070e+03    1.81559e+04    1.25456e+04    1.15084e+03   -2.93827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55770e+03    1.04337e+05    2.80221e+05   -1.71572e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23066e+04   -1.73021e+06    3.48965e+05   -1.38124e+06   -1.12691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11201e+02    3.34693e+01    3.64153e-06

           Step           Time
       39565000    79130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40947e+03    1.83498e+04    1.24865e+04    1.04791e+03   -2.89847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52385e+03    1.03748e+05    2.80631e+05   -1.72117e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21682e+04   -1.73238e+06    3.48611e+05   -1.38377e+06   -1.12686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.12543e+02    8.55502e+01    3.48587e-06

           Step           Time
       39570000    79140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49207e+03    1.84033e+04    1.26289e+04    1.04602e+03   -2.91292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60543e+03    1.04455e+05    2.78249e+05   -1.71740e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20407e+04   -1.72860e+06    3.49098e+05   -1.37951e+06   -1.12685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11615e+02    5.07969e+01    3.76839e-06

           Step           Time
       39575000    79150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47929e+03    1.81532e+04    1.24072e+04    1.10730e+03   -2.91844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51288e+03    1.04085e+05    2.79207e+05   -1.71677e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21548e+04   -1.73181e+06    3.46858e+05   -1.38495e+06   -1.12681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11292e+02   -2.11460e+02   -4.07963e+01    3.59213e-06

           Step           Time
       39580000    79160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43542e+03    1.81998e+04    1.24435e+04    1.11502e+03   -2.93503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50211e+03    1.04332e+05    2.80237e+05   -1.71656e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22861e+04   -1.72983e+06    3.47921e+05   -1.38191e+06   -1.12674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.11409e+02    4.97811e+01    3.57203e-06

           Step           Time
       39585000    79170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47433e+03    1.86523e+04    1.25681e+04    1.08469e+03   -2.92586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56057e+03    1.04369e+05    2.80381e+05   -1.71654e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23769e+04   -1.72829e+06    3.48638e+05   -1.37965e+06   -1.12671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.11403e+02    7.35552e+01    3.68847e-06

           Step           Time
       39590000    79180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64994e+03    1.80237e+04    1.24140e+04    1.01853e+03   -2.95288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56327e+03    1.04502e+05    2.80026e+05   -1.71741e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19493e+04   -1.73140e+06    3.48731e+05   -1.38267e+06   -1.12672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.11619e+02   -1.02600e+01    3.79071e-06

           Step           Time
       39595000    79190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51163e+03    1.85448e+04    1.24036e+04    1.15089e+03   -2.92044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54001e+03    1.04430e+05    2.78997e+05   -1.71345e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22716e+04   -1.72779e+06    3.48626e+05   -1.37916e+06   -1.12664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10643e+02    3.32895e+01    3.62693e-06

           Step           Time
       39600000    79200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46118e+03    1.84906e+04    1.24131e+04    1.07573e+03   -2.96965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57334e+03    1.04576e+05    2.78850e+05   -1.71609e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20851e+04   -1.72903e+06    3.50234e+05   -1.37880e+06   -1.12668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14321e+02   -2.11293e+02    2.58098e+01    3.47802e-06

           Step           Time
       39605000    79210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59902e+03    1.82293e+04    1.28965e+04    1.14959e+03   -2.94239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51930e+03    1.04229e+05    2.81519e+05   -1.71844e+04   -2.15363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21633e+04   -1.73146e+06    3.50453e+05   -1.38100e+06   -1.12661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14518e+02   -2.11871e+02    1.00267e+02    3.64185e-06

           Step           Time
       39610000    79220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57991e+03    1.80967e+04    1.25670e+04    1.20203e+03   -2.99684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46290e+03    1.04084e+05    2.77873e+05   -1.71438e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19905e+04   -1.73136e+06    3.49069e+05   -1.38229e+06   -1.12659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10873e+02   -8.23115e+01    3.75256e-06

           Step           Time
       39615000    79230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44200e+03    1.83005e+04    1.25769e+04    1.17775e+03   -2.92993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51557e+03    1.04627e+05    2.78039e+05   -1.71491e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22995e+04   -1.73141e+06    3.48745e+05   -1.38266e+06   -1.12650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11004e+02   -9.22923e+01    3.64451e-06

           Step           Time
       39620000    79240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66592e+03    1.83594e+04    1.23912e+04    1.07028e+03   -2.97667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45656e+03    1.04338e+05    2.79125e+05   -1.71703e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20237e+04   -1.73102e+06    3.47075e+05   -1.38394e+06   -1.12649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11486e+02   -2.11524e+02   -8.09925e+01    3.71820e-06

           Step           Time
       39625000    79250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62715e+03    1.85999e+04    1.26135e+04    1.17079e+03   -2.92863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48639e+03    1.04251e+05    2.77956e+05   -1.71686e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22030e+04   -1.72817e+06    3.50472e+05   -1.37770e+06   -1.12646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14535e+02   -2.11483e+02   -1.09176e+01    3.63030e-06

           Step           Time
       39630000    79260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03105e+03    1.82710e+04    1.24284e+04    1.07914e+03   -2.91549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60595e+03    1.04189e+05    2.80088e+05   -1.71725e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21350e+04   -1.72823e+06    3.47645e+05   -1.38059e+06   -1.12635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11998e+02   -2.11577e+02    2.54349e+01    3.51467e-06

           Step           Time
       39635000    79270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44170e+03    1.83345e+04    1.24291e+04    1.14412e+03   -2.88632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45647e+03    1.04406e+05    2.79460e+05   -1.71705e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.73185e+06    3.48517e+05   -1.38334e+06   -1.12635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.11530e+02   -2.03034e+00    3.56184e-06

           Step           Time
       39640000    79280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48447e+03    1.85424e+04    1.25912e+04    1.04546e+03   -3.03840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58161e+03    1.04356e+05    2.81211e+05   -1.71830e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22368e+04   -1.72945e+06    3.47767e+05   -1.38168e+06   -1.12630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.11836e+02    1.72251e+02    3.50960e-06

           Step           Time
       39645000    79290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44578e+03    1.82339e+04    1.25832e+04    1.04291e+03   -2.94358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66881e+03    1.04317e+05    2.80311e+05   -1.71908e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21135e+04   -1.73009e+06    3.48814e+05   -1.38128e+06   -1.12630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.12030e+02    1.67946e+02    3.45319e-06

           Step           Time
       39650000    79300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57699e+03    1.83941e+04    1.25009e+04    9.91772e+02   -2.93087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48293e+03    1.03991e+05    2.81005e+05   -1.71485e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21422e+04   -1.72892e+06    3.49294e+05   -1.37963e+06   -1.12626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.10988e+02    1.02793e+02    3.67422e-06

           Step           Time
       39655000    79310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69475e+03    1.85155e+04    1.24404e+04    1.15904e+03   -2.79591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43678e+03    1.04299e+05    2.78518e+05   -1.71442e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19454e+04   -1.72796e+06    3.48724e+05   -1.37923e+06   -1.12619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10883e+02   -2.24475e+01    3.48308e-06

           Step           Time
       39660000    79320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42912e+03    1.83830e+04    1.25092e+04    1.12802e+03   -2.86100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46507e+03    1.04487e+05    2.78309e+05   -1.71596e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20508e+04   -1.72959e+06    3.48151e+05   -1.38144e+06   -1.12620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.11259e+02   -6.72992e+01    3.51809e-06

           Step           Time
       39665000    79330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57989e+03    1.82558e+04    1.23570e+04    1.04869e+03   -2.84798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37673e+03    1.04196e+05    2.78259e+05   -1.71641e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21349e+04   -1.72980e+06    3.49013e+05   -1.38079e+06   -1.12621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11371e+02   -7.66621e+01    3.56351e-06

           Step           Time
       39670000    79340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54575e+03    1.83948e+04    1.25566e+04    1.11023e+03   -2.98505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51400e+03    1.04416e+05    2.78659e+05   -1.71494e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20495e+04   -1.73008e+06    3.47098e+05   -1.38298e+06   -1.12610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11507e+02   -2.11009e+02   -5.39512e+01    3.57257e-06

           Step           Time
       39675000    79350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63452e+03    1.85840e+04    1.27141e+04    1.08564e+03   -2.98676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50813e+03    1.04397e+05    2.80440e+05   -1.71521e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21292e+04   -1.72795e+06    3.49353e+05   -1.37860e+06   -1.12611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11077e+02    5.05318e+01    3.56090e-06

           Step           Time
       39680000    79360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66700e+03    1.83678e+04    1.24730e+04    1.19501e+03   -2.93825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57232e+03    1.04911e+05    2.80564e+05   -1.71787e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.73061e+06    3.50299e+05   -1.38031e+06   -1.12607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14380e+02   -2.11730e+02    1.27194e+02    3.48016e-06

           Step           Time
       39685000    79370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51311e+03    1.84504e+04    1.25201e+04    1.16924e+03   -2.83799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52049e+03    1.04377e+05    2.78224e+05   -1.71312e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21393e+04   -1.72744e+06    3.47746e+05   -1.37969e+06   -1.12605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.10562e+02   -1.28463e+01    3.69978e-06

           Step           Time
       39690000    79380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68692e+03    1.83747e+04    1.24427e+04    1.06405e+03   -3.01689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61355e+03    1.04852e+05    2.78927e+05   -1.71564e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21463e+04   -1.72805e+06    3.48620e+05   -1.37943e+06   -1.12599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11183e+02    6.87605e+00    3.46213e-06

           Step           Time
       39695000    79390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26964e+03    1.84032e+04    1.25701e+04    1.12280e+03   -2.89844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54129e+03    1.04604e+05    2.75715e+05   -1.71495e+04   -2.14573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19147e+04   -1.72964e+06    3.49305e+05   -1.38034e+06   -1.12600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11012e+02   -1.18803e+02    3.63045e-06

           Step           Time
       39700000    79400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54790e+03    1.82908e+04    1.22902e+04    1.08816e+03   -2.88842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37437e+03    1.04266e+05    2.79677e+05   -1.71383e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.72898e+06    3.48764e+05   -1.38021e+06   -1.12594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10738e+02   -4.74787e+01    3.54533e-06

           Step           Time
       39705000    79410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51223e+03    1.82507e+04    1.22891e+04    1.03849e+03   -2.90913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48900e+03    1.04039e+05    2.80165e+05   -1.71433e+04   -2.14910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21431e+04   -1.72922e+06    3.48018e+05   -1.38121e+06   -1.12591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.10860e+02    3.72010e+01    3.63088e-06

           Step           Time
       39710000    79420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58950e+03    1.86648e+04    1.24497e+04    1.01175e+03   -2.90083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60197e+03    1.04845e+05    2.81402e+05   -1.71668e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21296e+04   -1.72980e+06    3.49971e+05   -1.37983e+06   -1.12586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14086e+02   -2.11437e+02    7.76202e+01    3.57179e-06

           Step           Time
       39715000    79430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58104e+03    1.80809e+04    1.26614e+04    1.13964e+03   -2.92371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62927e+03    1.04087e+05    2.79833e+05   -1.71829e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20427e+04   -1.73051e+06    3.47938e+05   -1.38257e+06   -1.12583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.11833e+02    8.39699e+01    3.74776e-06

           Step           Time
       39720000    79440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48960e+03    1.85241e+04    1.24733e+04    1.05257e+03   -2.92569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47723e+03    1.04489e+05    2.78259e+05   -1.71904e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18839e+04   -1.73033e+06    3.46953e+05   -1.38338e+06   -1.12580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11377e+02   -2.12019e+02   -3.04886e+01    3.68639e-06

           Step           Time
       39725000    79450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80152e+03    1.82419e+04    1.23359e+04    1.08291e+03   -3.00982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49952e+03    1.04535e+05    2.80079e+05   -1.71603e+04   -2.15219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20011e+04   -1.73179e+06    3.48254e+05   -1.38353e+06   -1.12575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11277e+02   -4.52263e+01    3.49489e-06

           Step           Time
       39730000    79460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45664e+03    1.80355e+04    1.26176e+04    1.04566e+03   -2.88162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54763e+03    1.04440e+05    2.77235e+05   -1.71656e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23377e+04   -1.72909e+06    3.47249e+05   -1.38184e+06   -1.12575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11643e+02   -2.11408e+02   -2.20871e+01    3.60708e-06

           Step           Time
       39735000    79470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32890e+03    1.79638e+04    1.23326e+04    1.10642e+03   -2.96979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49744e+03    1.04833e+05    2.79639e+05   -1.71824e+04   -2.15387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18833e+04   -1.73444e+06    3.48363e+05   -1.38608e+06   -1.12574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11823e+02   -1.02575e+01    3.60807e-06

           Step           Time
       39740000    79480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52558e+03    1.81682e+04    1.25344e+04    1.12039e+03   -2.82442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40274e+03    1.04266e+05    2.78100e+05   -1.71440e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20182e+04   -1.72976e+06    3.46931e+05   -1.38282e+06   -1.12567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11357e+02   -2.10878e+02   -5.85028e+01    3.52580e-06

           Step           Time
       39745000    79490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61009e+03    1.88182e+04    1.25138e+04    1.14619e+03   -2.98053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51337e+03    1.04276e+05    2.79732e+05   -1.71834e+04   -2.15231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22817e+04   -1.73158e+06    3.47892e+05   -1.38369e+06   -1.12562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11847e+02    5.38323e+01    3.43882e-06

           Step           Time
       39750000    79500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24113e+03    1.80480e+04    1.24881e+04    1.16953e+03   -2.94284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60855e+03    1.04615e+05    2.79035e+05   -1.71778e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21256e+04   -1.73099e+06    3.49265e+05   -1.38173e+06   -1.12566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11707e+02    8.19060e+01    3.70215e-06

           Step           Time
       39755000    79510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66755e+03    1.83427e+04    1.25399e+04    1.05419e+03   -2.98576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59041e+03    1.03829e+05    2.80120e+05   -1.71663e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21720e+04   -1.73054e+06    3.48488e+05   -1.38205e+06   -1.12558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11426e+02    4.59645e+01    3.74869e-06

           Step           Time
       39760000    79520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70284e+03    1.85262e+04    1.22886e+04    1.03505e+03   -2.95195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38022e+03    1.04618e+05    2.77653e+05   -1.71595e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21696e+04   -1.72966e+06    3.49565e+05   -1.38010e+06   -1.12556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.11259e+02   -1.74492e+02    3.60895e-06

           Step           Time
       39765000    79530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44720e+03    1.80985e+04    1.23922e+04    1.15497e+03   -2.97748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57715e+03    1.04126e+05    2.78367e+05   -1.71892e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.73163e+06    3.49854e+05   -1.38178e+06   -1.12555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.11989e+02    5.21050e+00    3.39984e-06

           Step           Time
       39770000    79540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57744e+03    1.85041e+04    1.25584e+04    1.07013e+03   -2.78462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56043e+03    1.04402e+05    2.76521e+05   -1.71637e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20600e+04   -1.72990e+06    3.49050e+05   -1.38085e+06   -1.12551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11361e+02   -1.97863e+01    3.47094e-06

           Step           Time
       39775000    79550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76271e+03    1.82762e+04    1.26003e+04    1.04553e+03   -3.06815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52058e+03    1.03417e+05    2.78678e+05   -1.71754e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21415e+04   -1.72992e+06    3.50358e+05   -1.37956e+06   -1.12552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14433e+02   -2.11650e+02   -3.03901e+01    3.57030e-06

           Step           Time
       39780000    79560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57071e+03    1.80535e+04    1.23774e+04    1.09884e+03   -2.77337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61127e+03    1.04317e+05    2.78964e+05   -1.71382e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.73172e+06    3.48931e+05   -1.38279e+06   -1.12548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.10734e+02   -3.09191e+01    3.49120e-06

           Step           Time
       39785000    79570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64121e+03    1.87128e+04    1.24801e+04    1.04125e+03   -2.92979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47099e+03    1.04131e+05    2.76802e+05   -1.71757e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20715e+04   -1.72950e+06    3.49556e+05   -1.37994e+06   -1.12541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.11656e+02   -4.73464e+01    3.45603e-06

           Step           Time
       39790000    79580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68114e+03    1.81892e+04    1.24145e+04    1.05268e+03   -2.91906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47412e+03    1.04332e+05    2.76989e+05   -1.71198e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21779e+04   -1.72998e+06    3.49629e+05   -1.38035e+06   -1.12543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.10284e+02   -1.69622e+02    3.69643e-06

           Step           Time
       39795000    79590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20073e+03    1.85938e+04    1.26402e+04    1.18559e+03   -2.95127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59164e+03    1.04828e+05    2.76403e+05   -1.71950e+04   -2.14527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.72792e+06    3.50237e+05   -1.37768e+06   -1.12543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14324e+02   -2.12132e+02   -3.51390e+00    3.77059e-06

           Step           Time
       39800000    79600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59381e+03    1.87391e+04    1.23338e+04    1.03561e+03   -2.85465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47286e+03    1.04144e+05    2.77687e+05   -1.71987e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22105e+04   -1.72968e+06    3.48274e+05   -1.38140e+06   -1.12532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.12224e+02    1.43124e+01    3.48545e-06

           Step           Time
       39805000    79610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46083e+03    1.82422e+04    1.25168e+04    1.10923e+03   -2.87942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54479e+03    1.04330e+05    2.79782e+05   -1.71858e+04   -2.15127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21141e+04   -1.73123e+06    3.50550e+05   -1.38068e+06   -1.12533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14605e+02   -2.11906e+02    3.82347e+01    3.58650e-06

Writing checkpoint, step 39806000 at Thu Dec 14 06:14:24 2023


           Step           Time
       39810000    79620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61138e+03    1.79601e+04    1.25130e+04    1.07147e+03   -2.92497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53426e+03    1.04342e+05    2.78605e+05   -1.72148e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19272e+04   -1.73261e+06    3.47735e+05   -1.38487e+06   -1.12525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12078e+02   -2.12621e+02   -4.32448e+01    3.68810e-06

           Step           Time
       39815000    79630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57181e+03    1.82719e+04    1.24568e+04    1.12700e+03   -2.85334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47288e+03    1.04065e+05    2.80738e+05   -1.71889e+04   -2.15379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19911e+04   -1.73313e+06    3.48327e+05   -1.38481e+06   -1.12521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11983e+02    3.78248e+01    3.65204e-06

           Step           Time
       39820000    79640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45499e+03    1.80064e+04    1.23208e+04    1.03503e+03   -2.98639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42963e+03    1.04984e+05    2.80037e+05   -1.71601e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22081e+04   -1.73096e+06    3.47061e+05   -1.38390e+06   -1.12518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11474e+02   -2.11273e+02   -4.00864e+00    3.66660e-06

           Step           Time
       39825000    79650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75093e+03    1.80509e+04    1.24054e+04    1.01817e+03   -2.92650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47484e+03    1.04136e+05    2.78283e+05   -1.71763e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22616e+04   -1.73286e+06    3.48013e+05   -1.38485e+06   -1.12512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12328e+02   -2.11670e+02   -6.51354e+01    3.53477e-06

           Step           Time
       39830000    79660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56826e+03    1.79778e+04    1.26060e+04    1.10184e+03   -3.00631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41003e+03    1.04297e+05    2.81847e+05   -1.71533e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20245e+04   -1.73055e+06    3.48678e+05   -1.38188e+06   -1.12509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11105e+02    3.71269e+01    3.65309e-06

           Step           Time
       39835000    79670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54864e+03    1.83429e+04    1.25143e+04    1.17494e+03   -2.83540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52752e+03    1.04031e+05    2.79099e+05   -1.71252e+04   -2.14652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21109e+04   -1.72713e+06    3.48692e+05   -1.37844e+06   -1.12507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.10416e+02    2.16290e+01    3.56300e-06

           Step           Time
       39840000    79680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69917e+03    1.80186e+04    1.23738e+04    1.07536e+03   -2.92497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45645e+03    1.03829e+05    2.78317e+05   -1.71806e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19273e+04   -1.73171e+06    3.48323e+05   -1.38339e+06   -1.12506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11778e+02   -7.18845e+01    3.82269e-06

           Step           Time
       39845000    79690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73047e+03    1.78589e+04    1.24973e+04    1.16016e+03   -2.99293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49477e+03    1.04630e+05    2.77444e+05   -1.71252e+04   -2.14626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21090e+04   -1.72846e+06    3.47607e+05   -1.38085e+06   -1.12502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.10416e+02   -8.34477e+01    3.67064e-06

           Step           Time
       39850000    79700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44080e+03    1.83274e+04    1.23556e+04    1.02923e+03   -2.80328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53873e+03    1.04518e+05    2.80009e+05   -1.71425e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.73022e+06    3.48860e+05   -1.38136e+06   -1.12497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10840e+02    6.76047e+01    3.54467e-06

           Step           Time
       39855000    79710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45071e+03    1.83974e+04    1.26204e+04    1.09423e+03   -2.99475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57249e+03    1.04674e+05    2.79946e+05   -1.71607e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21954e+04   -1.72794e+06    3.49604e+05   -1.37834e+06   -1.12494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.11287e+02    1.06114e+02    3.51679e-06

           Step           Time
       39860000    79720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40776e+03    1.83559e+04    1.24454e+04    1.16143e+03   -2.87153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41998e+03    1.04478e+05    2.79661e+05   -1.71846e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22752e+04   -1.73007e+06    3.47163e+05   -1.38290e+06   -1.12486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11565e+02   -2.11875e+02   -1.81352e+01    3.62398e-06

           Step           Time
       39865000    79730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32138e+03    1.80564e+04    1.22621e+04    1.11887e+03   -2.84536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49790e+03    1.04401e+05    2.79065e+05   -1.71577e+04   -2.15296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22709e+04   -1.73397e+06    3.47249e+05   -1.38672e+06   -1.12486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11642e+02   -2.11214e+02    3.26807e+01    3.63192e-06

           Step           Time
       39870000    79740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52591e+03    1.87412e+04    1.24941e+04    1.14026e+03   -2.88382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57466e+03    1.04702e+05    2.77933e+05   -1.71544e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20965e+04   -1.72823e+06    3.48730e+05   -1.37950e+06   -1.12478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.11132e+02   -2.94157e+01    3.54033e-06

           Step           Time
       39875000    79750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62460e+03    1.85356e+04    1.24814e+04    1.12219e+03   -2.93631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41442e+03    1.04910e+05    2.77939e+05   -1.71428e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22429e+04   -1.72672e+06    3.47588e+05   -1.37913e+06   -1.12480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.10847e+02   -4.77722e+01    3.64804e-06

           Step           Time
       39880000    79760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50728e+03    1.83754e+04    1.23844e+04    1.17679e+03   -2.87853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55606e+03    1.04480e+05    2.77148e+05   -1.71597e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20761e+04   -1.73193e+06    3.50257e+05   -1.38167e+06   -1.12477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14342e+02   -2.11263e+02   -8.74650e+01    3.66236e-06

           Step           Time
       39885000    79770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49634e+03    1.83228e+04    1.23638e+04    1.18740e+03   -2.85447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47866e+03    1.04506e+05    2.79049e+05   -1.71644e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22008e+04   -1.73065e+06    3.48756e+05   -1.38190e+06   -1.12470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11378e+02   -2.97050e+01    3.74193e-06

           Step           Time
       39890000    79780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47299e+03    1.80979e+04    1.24370e+04    1.15575e+03   -3.00631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44807e+03    1.04222e+05    2.77681e+05   -1.71592e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19569e+04   -1.73003e+06    3.47647e+05   -1.38238e+06   -1.12467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.11250e+02   -9.62760e+01    3.67016e-06

           Step           Time
       39895000    79790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59915e+03    1.82593e+04    1.24739e+04    1.09334e+03   -2.84692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50794e+03    1.04133e+05    2.78594e+05   -1.71506e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22182e+04   -1.72851e+06    3.48772e+05   -1.37974e+06   -1.12464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11040e+02   -4.40318e+01    3.66010e-06

           Step           Time
       39900000    79800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61940e+03    1.87954e+04    1.23466e+04    1.06895e+03   -3.02862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48227e+03    1.04290e+05    2.75522e+05   -1.71465e+04   -2.14493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22095e+04   -1.72878e+06    3.50737e+05   -1.37804e+06   -1.12462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14773e+02   -2.10939e+02   -1.42381e+02    3.71859e-06

           Step           Time
       39905000    79810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51422e+03    1.82884e+04    1.24908e+04    1.11662e+03   -2.96879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55034e+03    1.04701e+05    2.79491e+05   -1.71392e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22193e+04   -1.72939e+06    3.48072e+05   -1.38132e+06   -1.12460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.10760e+02   -2.31227e+01    3.65613e-06

           Step           Time
       39910000    79820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43975e+03    1.83576e+04    1.25753e+04    1.05628e+03   -2.83709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58035e+03    1.04638e+05    2.79130e+05   -1.71617e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20302e+04   -1.73001e+06    3.49188e+05   -1.38082e+06   -1.12456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.11313e+02    1.07444e+01    3.54821e-06

           Step           Time
       39915000    79830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58064e+03    1.81716e+04    1.23676e+04    1.14025e+03   -2.96528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51864e+03    1.04467e+05    2.78949e+05   -1.71590e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20014e+04   -1.72996e+06    3.48778e+05   -1.38118e+06   -1.12453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11246e+02   -2.31865e+01    3.65880e-06

           Step           Time
       39920000    79840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52669e+03    1.83433e+04    1.26551e+04    1.12139e+03   -2.91018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69034e+03    1.04519e+05    2.80233e+05   -1.71874e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20363e+04   -1.72945e+06    3.48554e+05   -1.38089e+06   -1.12450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11944e+02    1.16688e+02    3.66925e-06

           Step           Time
       39925000    79850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71759e+03    1.79723e+04    1.24692e+04    1.06364e+03   -2.87717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58303e+03    1.03927e+05    2.80736e+05   -1.71788e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19930e+04   -1.73130e+06    3.49715e+05   -1.38158e+06   -1.12446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.11732e+02    5.49776e+01    3.60586e-06

           Step           Time
       39930000    79860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54007e+03    1.80401e+04    1.25325e+04    1.09105e+03   -2.86973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64828e+03    1.04410e+05    2.81444e+05   -1.71765e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21946e+04   -1.72932e+06    3.48635e+05   -1.38068e+06   -1.12442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11677e+02    1.48583e+02    3.57843e-06

           Step           Time
       39935000    79870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55039e+03    1.82210e+04    1.25675e+04    1.10116e+03   -2.92553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43775e+03    1.03870e+05    2.78642e+05   -1.71625e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21025e+04   -1.73149e+06    3.47481e+05   -1.38401e+06   -1.12438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11851e+02   -2.11331e+02   -6.44637e+01    3.74022e-06

           Step           Time
       39940000    79880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78590e+03    1.79177e+04    1.24932e+04    1.02689e+03   -2.93192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42730e+03    1.03658e+05    2.78749e+05   -1.71821e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18236e+04   -1.73272e+06    3.49802e+05   -1.38291e+06   -1.12440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13934e+02   -2.11815e+02   -7.10620e+01    3.53064e-06

           Step           Time
       39945000    79890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31491e+03    1.84132e+04    1.24244e+04    1.07967e+03   -2.96059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56844e+03    1.04934e+05    2.76330e+05   -1.71500e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23090e+04   -1.72771e+06    3.48076e+05   -1.37964e+06   -1.12435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.11025e+02   -9.52496e+01    3.81331e-06

           Step           Time
       39950000    79900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29105e+03    1.82588e+04    1.26215e+04    1.04157e+03   -2.91301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53959e+03    1.04640e+05    2.80497e+05   -1.72117e+04   -2.15312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22783e+04   -1.73208e+06    3.49889e+05   -1.38219e+06   -1.12435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.12544e+02    1.13956e+02    3.70630e-06

           Step           Time
       39955000    79910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52005e+03    1.84040e+04    1.24781e+04    1.06499e+03   -3.01011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56058e+03    1.04704e+05    2.78563e+05   -1.71658e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22025e+04   -1.72888e+06    3.47751e+05   -1.38113e+06   -1.12432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12093e+02   -2.11414e+02    8.14873e-01    3.66874e-06

           Step           Time
       39960000    79920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51916e+03    1.83754e+04    1.23653e+04    9.99236e+02   -2.92672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49648e+03    1.04124e+05    2.79460e+05   -1.71788e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21778e+04   -1.73084e+06    3.49229e+05   -1.38161e+06   -1.12431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11732e+02    5.31034e+01    3.68316e-06

           Step           Time
       39965000    79930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30432e+03    1.84672e+04    1.24394e+04    1.03932e+03   -2.77048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52550e+03    1.04495e+05    2.77162e+05   -1.71737e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20664e+04   -1.73094e+06    3.49015e+05   -1.38192e+06   -1.12422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.11608e+02   -1.74725e+01    3.69604e-06

           Step           Time
       39970000    79940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45162e+03    1.83079e+04    1.22935e+04    1.08077e+03   -2.89971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60153e+03    1.04464e+05    2.79702e+05   -1.72039e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22303e+04   -1.72794e+06    3.49356e+05   -1.37858e+06   -1.12420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.12352e+02    1.40381e+02    3.78422e-06

           Step           Time
       39975000    79950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45870e+03    1.80562e+04    1.25142e+04    1.14204e+03   -2.85022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51850e+03    1.04257e+05    2.80218e+05   -1.71574e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22171e+04   -1.73066e+06    3.48681e+05   -1.38197e+06   -1.12418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11207e+02    1.08710e+01    3.64670e-06

           Step           Time
       39980000    79960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62001e+03    1.79768e+04    1.25382e+04    1.16687e+03   -2.85864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47015e+03    1.04918e+05    2.77004e+05   -1.71362e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22035e+04   -1.73029e+06    3.47867e+05   -1.38242e+06   -1.12417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10684e+02   -1.37180e+02    3.50946e-06

           Step           Time
       39985000    79970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58178e+03    1.84842e+04    1.23314e+04    1.06173e+03   -2.86174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53556e+03    1.04320e+05    2.79504e+05   -1.71860e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19513e+04   -1.73193e+06    3.50285e+05   -1.38164e+06   -1.12414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14367e+02   -2.11911e+02    1.81327e+01    3.87167e-06

           Step           Time
       39990000    79980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81249e+03    1.82817e+04    1.24079e+04    1.07958e+03   -2.97215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51475e+03    1.04338e+05    2.80409e+05   -1.71902e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20454e+04   -1.72918e+06    3.48624e+05   -1.38055e+06   -1.12406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.12014e+02    7.75373e+01    3.72212e-06

           Step           Time
       39995000    79990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39930e+03    1.78269e+04    1.25396e+04    1.07674e+03   -2.83860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52033e+03    1.05049e+05    2.78168e+05   -1.71652e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20920e+04   -1.72992e+06    3.48988e+05   -1.38093e+06   -1.12409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.11399e+02    1.47575e+01    3.48354e-06

           Step           Time
       40000000    80000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80043e+03    1.84282e+04    1.24788e+04    1.09065e+03   -2.97996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48330e+03    1.04560e+05    2.78599e+05   -1.71158e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.72835e+06    3.47160e+05   -1.38119e+06   -1.12399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11563e+02   -2.10184e+02   -5.85659e+01    3.62016e-06

           Step           Time
       40005000    80010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58452e+03    1.84652e+04    1.25170e+04    1.07985e+03   -3.01957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46437e+03    1.04509e+05    2.75524e+05   -1.71441e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21611e+04   -1.72954e+06    3.49459e+05   -1.38008e+06   -1.12400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.10880e+02   -1.83851e+02    3.65270e-06

           Step           Time
       40010000    80020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43363e+03    1.84356e+04    1.25667e+04    1.06550e+03   -2.99940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70543e+03    1.04970e+05    2.78583e+05   -1.71468e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20679e+04   -1.73018e+06    3.46670e+05   -1.38351e+06   -1.12396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11122e+02   -2.10946e+02    1.27922e+01    3.71392e-06

           Step           Time
       40015000    80030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58030e+03    1.79637e+04    1.24503e+04    1.07100e+03   -2.97203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50994e+03    1.04677e+05    2.81354e+05   -1.72091e+04   -2.15406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20167e+04   -1.73262e+06    3.49185e+05   -1.38343e+06   -1.12396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.12480e+02    8.07543e+01    3.73092e-06

           Step           Time
       40020000    80040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75967e+03    1.84110e+04    1.24939e+04    1.11261e+03   -3.02725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49841e+03    1.04261e+05    2.78742e+05   -1.71711e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20603e+04   -1.73065e+06    3.48897e+05   -1.38175e+06   -1.12392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11544e+02   -5.84615e+01    3.76280e-06

           Step           Time
       40025000    80050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21500e+03    1.81122e+04    1.26152e+04    1.08969e+03   -2.99399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54002e+03    1.05024e+05    2.78339e+05   -1.71300e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20361e+04   -1.73086e+06    3.48537e+05   -1.38233e+06   -1.12393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10533e+02   -5.13328e+01    3.66851e-06

           Step           Time
       40030000    80060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74197e+03    1.82216e+04    1.23746e+04    1.08299e+03   -2.91244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45150e+03    1.04018e+05    2.79010e+05   -1.71364e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22656e+04   -1.72887e+06    3.48009e+05   -1.38086e+06   -1.12387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.10692e+02   -5.23355e+01    3.72966e-06

           Step           Time
       40035000    80070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64854e+03    1.84815e+04    1.25353e+04    1.15572e+03   -3.00018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54481e+03    1.04314e+05    2.76049e+05   -1.71675e+04   -2.14667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.72992e+06    3.51589e+05   -1.37833e+06   -1.12390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15538e+02   -2.11455e+02   -1.41469e+02    3.73432e-06

           Step           Time
       40040000    80080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48930e+03    1.86368e+04    1.24140e+04    1.05194e+03   -2.95017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60831e+03    1.04389e+05    2.78561e+05   -1.71712e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19521e+04   -1.72962e+06    3.49841e+05   -1.37978e+06   -1.12383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13969e+02   -2.11547e+02    5.09191e+01    3.72269e-06

           Step           Time
       40045000    80090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52158e+03    1.83549e+04    1.22799e+04    1.13523e+03   -2.87894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51553e+03    1.04264e+05    2.80250e+05   -1.71361e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20802e+04   -1.73023e+06    3.47138e+05   -1.38310e+06   -1.12381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11543e+02   -2.10683e+02    4.39393e+01    3.75386e-06

           Step           Time
       40050000    80100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28598e+03    1.83247e+04    1.26102e+04    9.99977e+02   -3.00126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63933e+03    1.04701e+05    2.76877e+05   -1.71462e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21394e+04   -1.73067e+06    3.47796e+05   -1.38287e+06   -1.12381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.10932e+02   -4.94452e+01    3.70216e-06

           Step           Time
       40055000    80110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37363e+03    1.83774e+04    1.24142e+04    1.10643e+03   -2.88942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63134e+03    1.04080e+05    2.78498e+05   -1.71627e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20592e+04   -1.73096e+06    3.49011e+05   -1.38195e+06   -1.12375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11336e+02    1.44227e+01    3.61766e-06

           Step           Time
       40060000    80120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60032e+03    1.83724e+04    1.24236e+04    1.10041e+03   -2.75805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54010e+03    1.04496e+05    2.79691e+05   -1.71899e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20358e+04   -1.72902e+06    3.50412e+05   -1.37861e+06   -1.12372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14481e+02   -2.12007e+02    1.44941e+02    3.79303e-06

           Step           Time
       40065000    80130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54370e+03    1.84500e+04    1.24669e+04    1.15759e+03   -3.02331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43848e+03    1.04590e+05    2.79757e+05   -1.71463e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22313e+04   -1.72893e+06    3.48392e+05   -1.38053e+06   -1.12368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10933e+02    5.18841e+01    3.77285e-06

           Step           Time
       40070000    80140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58979e+03    1.86971e+04    1.25685e+04    1.12820e+03   -3.04932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52301e+03    1.03949e+05    2.79881e+05   -1.71382e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21554e+04   -1.72856e+06    3.49385e+05   -1.37917e+06   -1.12364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.10735e+02   -1.03793e+01    3.72642e-06

           Step           Time
       40075000    80150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85146e+03    1.79906e+04    1.26965e+04    1.11351e+03   -3.01653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47200e+03    1.04353e+05    2.80303e+05   -1.71918e+04   -2.15292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21590e+04   -1.73219e+06    3.48073e+05   -1.38411e+06   -1.12362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.12052e+02    2.73124e+01    3.71876e-06

           Step           Time
       40080000    80160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27443e+03    1.86493e+04    1.22746e+04    1.02586e+03   -2.78752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51117e+03    1.04168e+05    2.78243e+05   -1.71421e+04   -2.14543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22061e+04   -1.72701e+06    3.47177e+05   -1.37983e+06   -1.12358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11578e+02   -2.10830e+02   -1.71397e+01    3.73457e-06

           Step           Time
       40085000    80170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61597e+03    1.83226e+04    1.25556e+04    1.14317e+03   -2.93189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59913e+03    1.04741e+05    2.77000e+05   -1.71642e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21361e+04   -1.72831e+06    3.48646e+05   -1.37966e+06   -1.12355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11373e+02   -3.91095e+01    3.58169e-06

           Step           Time
       40090000    80180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27809e+03    1.83363e+04    1.23595e+04    1.03590e+03   -2.78652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70429e+03    1.04413e+05    2.79708e+05   -1.71866e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20378e+04   -1.73008e+06    3.48411e+05   -1.38167e+06   -1.12356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11925e+02    1.11893e+02    3.70809e-06

           Step           Time
       40095000    80190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79194e+03    1.82437e+04    1.24642e+04    1.11848e+03   -2.88425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40715e+03    1.04431e+05    2.78419e+05   -1.71386e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20171e+04   -1.73019e+06    3.49033e+05   -1.38116e+06   -1.12354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.10744e+02   -9.66339e+01    3.64803e-06

           Step           Time
       40100000    80200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40491e+03    1.84860e+04    1.24346e+04    9.91487e+02   -2.82083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51859e+03    1.04670e+05    2.74393e+05   -1.71731e+04   -2.14371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21436e+04   -1.72867e+06    3.48081e+05   -1.38058e+06   -1.12352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.11593e+02   -1.95452e+02    3.73485e-06

           Step           Time
       40105000    80210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36767e+03    1.82477e+04    1.24284e+04    1.02712e+03   -3.00269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56258e+03    1.04502e+05    2.79928e+05   -1.71923e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20277e+04   -1.73243e+06    3.48269e+05   -1.38416e+06   -1.12352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.12065e+02    6.38487e+01    3.50299e-06

           Step           Time
       40110000    80220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57833e+03    1.87229e+04    1.24135e+04    1.01659e+03   -2.96733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51833e+03    1.04327e+05    2.77329e+05   -1.71731e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20073e+04   -1.73100e+06    3.49441e+05   -1.38156e+06   -1.12344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11593e+02   -4.88939e+01    3.54883e-06

           Step           Time
       40115000    80230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49836e+03    1.83086e+04    1.26545e+04    1.17335e+03   -3.02827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43208e+03    1.04585e+05    2.78657e+05   -1.71890e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22830e+04   -1.72820e+06    3.48721e+05   -1.37948e+06   -1.12340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11984e+02    2.26712e+01    3.72829e-06

           Step           Time
       40120000    80240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67797e+03    1.81614e+04    1.26966e+04    1.15618e+03   -3.01514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43554e+03    1.04595e+05    2.80406e+05   -1.72043e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18836e+04   -1.73022e+06    3.47474e+05   -1.38274e+06   -1.12336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11844e+02   -2.12361e+02    3.89615e+01    3.65693e-06

           Step           Time
       40125000    80250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64752e+03    1.84986e+04    1.25453e+04    1.07501e+03   -2.87288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55479e+03    1.04256e+05    2.76165e+05   -1.71571e+04   -2.14427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20478e+04   -1.72751e+06    3.49435e+05   -1.37807e+06   -1.12330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.11200e+02   -6.81041e+01    3.74635e-06

           Step           Time
       40130000    80260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39714e+03    1.84149e+04    1.25380e+04    1.07640e+03   -2.89458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63580e+03    1.04624e+05    2.78775e+05   -1.71794e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21082e+04   -1.72985e+06    3.47924e+05   -1.38193e+06   -1.12327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.11749e+02    1.87831e+01    3.67469e-06

           Step           Time
       40135000    80270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65082e+03    1.84956e+04    1.23246e+04    1.09231e+03   -2.95512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42552e+03    1.04396e+05    2.79230e+05   -1.71569e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22078e+04   -1.72877e+06    3.50956e+05   -1.37782e+06   -1.12330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14970e+02   -2.11194e+02   -3.32753e+00    3.75625e-06

           Step           Time
       40140000    80280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54740e+03    1.84384e+04    1.26612e+04    1.12232e+03   -2.98489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43438e+03    1.04463e+05    2.79311e+05   -1.71809e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.72891e+06    3.49203e+05   -1.37971e+06   -1.12323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11784e+02    5.55820e+01    3.79165e-06

           Step           Time
       40145000    80290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68694e+03    1.83329e+04    1.22295e+04    1.02380e+03   -2.80057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53923e+03    1.03824e+05    2.80000e+05   -1.71428e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20544e+04   -1.72825e+06    3.48359e+05   -1.37989e+06   -1.12320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.10847e+02    2.78128e+01    3.71018e-06

           Step           Time
       40150000    80300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52776e+03    1.87810e+04    1.22836e+04    1.06539e+03   -2.92854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42641e+03    1.03888e+05    2.79006e+05   -1.71473e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20455e+04   -1.73029e+06    3.50483e+05   -1.37981e+06   -1.12323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14545e+02   -2.10959e+02   -1.25475e+01    3.59749e-06

           Step           Time
       40155000    80310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58350e+03    1.80284e+04    1.23948e+04    1.10941e+03   -3.04813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44169e+03    1.04598e+05    2.80845e+05   -1.71314e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23143e+04   -1.72941e+06    3.45731e+05   -1.38368e+06   -1.12316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10280e+02   -2.10567e+02    7.48886e+00    3.44111e-06

           Step           Time
       40160000    80320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47655e+03    1.84711e+04    1.23923e+04    1.09864e+03   -2.83299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59193e+03    1.04508e+05    2.80973e+05   -1.71812e+04   -2.15219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22667e+04   -1.73043e+06    3.49767e+05   -1.38066e+06   -1.12309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.11793e+02    1.24770e+02    3.81979e-06

           Step           Time
       40165000    80330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58978e+03    1.81702e+04    1.23765e+04    1.06380e+03   -2.85109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52168e+03    1.04034e+05    2.81050e+05   -1.72124e+04   -2.15356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23084e+04   -1.73251e+06    3.48244e+05   -1.38426e+06   -1.12306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.12562e+02    5.41627e+01    3.67912e-06

           Step           Time
       40170000    80340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62448e+03    1.81790e+04    1.23755e+04    1.14510e+03   -2.86831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44079e+03    1.04832e+05    2.77749e+05   -1.71384e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20287e+04   -1.72814e+06    3.47365e+05   -1.38078e+06   -1.12302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11746e+02   -2.10740e+02   -9.52110e+00    3.59547e-06

           Step           Time
       40175000    80350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48073e+03    1.83001e+04    1.24040e+04    1.17937e+03   -2.80225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53249e+03    1.04447e+05    2.79965e+05   -1.71234e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22281e+04   -1.72872e+06    3.50076e+05   -1.37864e+06   -1.12299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14179e+02   -2.10372e+02    2.22159e+01    3.71770e-06

           Step           Time
       40180000    80360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57305e+03    1.82805e+04    1.25416e+04    1.13536e+03   -2.96669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64289e+03    1.04574e+05    2.77123e+05   -1.71257e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21145e+04   -1.72973e+06    3.50290e+05   -1.37944e+06   -1.12297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14372e+02   -2.10427e+02   -8.34034e+01    3.68386e-06

           Step           Time
       40185000    80370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40046e+03    1.81841e+04    1.23358e+04    1.08561e+03   -2.85127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55482e+03    1.04298e+05    2.79012e+05   -1.71708e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21207e+04   -1.73259e+06    3.47369e+05   -1.38522e+06   -1.12289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.11536e+02   -3.41347e+00    3.60234e-06

           Step           Time
       40190000    80380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41165e+03    1.82191e+04    1.23228e+04    1.08017e+03   -3.01531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48444e+03    1.04548e+05    2.75037e+05   -1.71198e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21202e+04   -1.73009e+06    3.49161e+05   -1.38093e+06   -1.12287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.10283e+02   -2.20425e+02    3.66582e-06

           Step           Time
       40195000    80390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65072e+03    1.82555e+04    1.24645e+04    1.07512e+03   -2.97380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44633e+03    1.04508e+05    2.79719e+05   -1.71531e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20126e+04   -1.73008e+06    3.48079e+05   -1.38200e+06   -1.12282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.11101e+02    1.25377e+01    3.62545e-06

           Step           Time
       40200000    80400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71115e+03    1.82962e+04    1.24700e+04    1.02178e+03   -2.88034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57649e+03    1.04526e+05    2.80501e+05   -1.71279e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20561e+04   -1.72873e+06    3.49365e+05   -1.37937e+06   -1.12278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.10482e+02    5.40796e+01    3.64019e-06

           Step           Time
       40205000    80410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61417e+03    1.86825e+04    1.23664e+04    1.15903e+03   -2.87401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44113e+03    1.04743e+05    2.77425e+05   -1.71747e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23554e+04   -1.72751e+06    3.49885e+05   -1.37762e+06   -1.12281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.11632e+02   -1.00191e+02    3.70989e-06

           Step           Time
       40210000    80420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59488e+03    1.85016e+04    1.23443e+04    1.14327e+03   -2.87821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54591e+03    1.04502e+05    2.79527e+05   -1.71968e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20781e+04   -1.73024e+06    3.48971e+05   -1.38127e+06   -1.12272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.12176e+02    2.52397e+01    3.66340e-06

           Step           Time
       40215000    80430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80501e+03    1.87264e+04    1.23273e+04    1.05502e+03   -3.03671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47643e+03    1.04262e+05    2.77160e+05   -1.71393e+04   -2.14547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21623e+04   -1.72767e+06    3.49556e+05   -1.37811e+06   -1.12266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.10762e+02   -9.09874e+01    3.53085e-06

           Step           Time
       40220000    80440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60069e+03    1.83758e+04    1.22630e+04    1.00555e+03   -2.91725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53530e+03    1.04225e+05    2.78277e+05   -1.71577e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20482e+04   -1.72969e+06    3.47518e+05   -1.38217e+06   -1.12266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11883e+02   -2.11214e+02   -7.67990e+00    3.67897e-06

           Step           Time
       40225000    80450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51064e+03    1.81713e+04    1.25731e+04    1.19320e+03   -2.87667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59522e+03    1.05330e+05    2.83085e+05   -1.71664e+04   -2.15563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.73119e+06    3.48628e+05   -1.38256e+06   -1.12263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11428e+02    1.68279e+02    3.75249e-06

           Step           Time
       40230000    80460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42821e+03    1.80368e+04    1.23254e+04    1.06971e+03   -2.86352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58525e+03    1.04354e+05    2.82372e+05   -1.71781e+04   -2.15513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20510e+04   -1.73295e+06    3.49009e+05   -1.38394e+06   -1.12264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11715e+02    1.03558e+02    3.55617e-06

           Step           Time
       40235000    80470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92196e+03    1.84784e+04    1.25717e+04    1.00400e+03   -2.99061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61184e+03    1.04468e+05    2.77104e+05   -1.71568e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21288e+04   -1.72889e+06    3.48874e+05   -1.38002e+06   -1.12256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11191e+02   -1.11442e+02    3.72080e-06

           Step           Time
       40240000    80480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38618e+03    1.84319e+04    1.22948e+04    1.04596e+03   -3.00752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57000e+03    1.04467e+05    2.79399e+05   -1.71467e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21106e+04   -1.73064e+06    3.50262e+05   -1.38038e+06   -1.12259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14346e+02   -2.10944e+02    9.47719e+00    3.44782e-06

           Step           Time
       40245000    80490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64211e+03    1.83504e+04    1.23934e+04    1.04029e+03   -2.95736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40955e+03    1.04663e+05    2.78059e+05   -1.72093e+04   -2.15016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18836e+04   -1.73189e+06    3.48925e+05   -1.38296e+06   -1.12257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.12484e+02   -7.24853e+01    3.57192e-06

           Step           Time
       40250000    80500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69418e+03    1.86155e+04    1.23527e+04    1.12053e+03   -2.98215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55007e+03    1.04453e+05    2.78042e+05   -1.71909e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20990e+04   -1.73076e+06    3.48825e+05   -1.38193e+06   -1.12249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.12031e+02   -3.00161e+01    3.71700e-06

           Step           Time
       40255000    80510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82779e+03    1.83731e+04    1.25425e+04    1.12280e+03   -2.95475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54304e+03    1.04144e+05    2.79552e+05   -1.72008e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19344e+04   -1.72961e+06    3.50376e+05   -1.37923e+06   -1.12247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14449e+02   -2.12274e+02    8.93610e+00    3.62608e-06

           Step           Time
       40260000    80520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59533e+03    1.84070e+04    1.25009e+04    1.03737e+03   -2.93698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57099e+03    1.04474e+05    2.79989e+05   -1.71583e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21558e+04   -1.72833e+06    3.50128e+05   -1.37820e+06   -1.12250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14227e+02   -2.11229e+02    8.82670e+01    3.62674e-06

           Step           Time
       40265000    80530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61879e+03    1.86662e+04    1.26345e+04    1.02824e+03   -2.92348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48918e+03    1.03957e+05    2.78784e+05   -1.71824e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18546e+04   -1.72997e+06    3.49841e+05   -1.38013e+06   -1.12245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13968e+02   -2.11821e+02   -8.66614e+00    3.72452e-06

           Step           Time
       40270000    80540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60104e+03    1.83511e+04    1.25686e+04    1.09622e+03   -2.95909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53796e+03    1.04552e+05    2.77185e+05   -1.71616e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21932e+04   -1.72748e+06    3.49743e+05   -1.37773e+06   -1.12238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13881e+02   -2.11311e+02    7.61643e+01    3.79638e-06

           Step           Time
       40275000    80550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60557e+03    1.82754e+04    1.23482e+04    1.06667e+03   -3.05296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50756e+03    1.04214e+05    2.77313e+05   -1.71947e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20735e+04   -1.73035e+06    3.48092e+05   -1.38226e+06   -1.12238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.12124e+02   -4.66893e+01    3.55557e-06

           Step           Time
       40280000    80560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74211e+03    1.83705e+04    1.24125e+04    9.84071e+02   -2.95683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49195e+03    1.04408e+05    2.81595e+05   -1.72131e+04   -2.15278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.73090e+06    3.47466e+05   -1.38343e+06   -1.12227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11837e+02   -2.12579e+02    5.37030e+01    3.60248e-06

           Step           Time
       40285000    80570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34139e+03    1.83804e+04    1.25748e+04    1.08941e+03   -2.91060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52690e+03    1.04532e+05    2.79210e+05   -1.71477e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21002e+04   -1.72944e+06    3.48617e+05   -1.38083e+06   -1.12232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10968e+02    1.36450e+01    3.73267e-06

           Step           Time
       40290000    80580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49370e+03    1.78722e+04    1.24611e+04    1.07257e+03   -2.98263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62927e+03    1.04828e+05    2.79693e+05   -1.71531e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.73023e+06    3.49626e+05   -1.38060e+06   -1.12228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.11102e+02    3.06293e+01    3.67832e-06

           Step           Time
       40295000    80590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49319e+03    1.82320e+04    1.26065e+04    1.11152e+03   -3.01446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52461e+03    1.04027e+05    2.80262e+05   -1.71806e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19811e+04   -1.73115e+06    3.47610e+05   -1.38354e+06   -1.12225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.11778e+02    6.59001e+01    3.80529e-06

           Step           Time
       40300000    80600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41773e+03    1.87348e+04    1.25388e+04    1.12253e+03   -2.97965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52963e+03    1.04123e+05    2.80346e+05   -1.71458e+04   -2.14660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20592e+04   -1.72585e+06    3.48482e+05   -1.37737e+06   -1.12218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.10922e+02    9.57337e+01    3.57477e-06

           Step           Time
       40305000    80610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35844e+03    1.82240e+04    1.24095e+04    1.09381e+03   -3.08356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54602e+03    1.04273e+05    2.79143e+05   -1.71702e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22534e+04   -1.73028e+06    3.48956e+05   -1.38132e+06   -1.12222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.11520e+02   -2.72914e+01    3.74634e-06

           Step           Time
       40310000    80620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60745e+03    1.84419e+04    1.23263e+04    1.09273e+03   -2.81713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61443e+03    1.04513e+05    2.80115e+05   -1.71415e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19339e+04   -1.72850e+06    3.49541e+05   -1.37896e+06   -1.12215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.10816e+02    9.48110e+01    3.72392e-06

           Step           Time
       40315000    80630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18490e+03    1.83413e+04    1.23811e+04    1.11802e+03   -2.95134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65407e+03    1.05033e+05    2.77989e+05   -1.71628e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21435e+04   -1.72938e+06    3.50110e+05   -1.37927e+06   -1.12211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14210e+02   -2.11338e+02    2.15920e+01    3.79436e-06

           Step           Time
       40320000    80640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49622e+03    1.83157e+04    1.27087e+04    1.14096e+03   -2.91694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69473e+03    1.04753e+05    2.78545e+05   -1.71336e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21605e+04   -1.72852e+06    3.47982e+05   -1.38054e+06   -1.12207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.10622e+02    2.12888e+01    3.58447e-06

           Step           Time
       40325000    80650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47386e+03    1.84163e+04    1.26521e+04    1.07649e+03   -3.00834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56620e+03    1.04172e+05    2.76797e+05   -1.71525e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21760e+04   -1.73002e+06    3.49036e+05   -1.38099e+06   -1.12206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.11085e+02   -8.67350e+01    3.66274e-06

           Step           Time
       40330000    80660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73946e+03    1.82293e+04    1.25594e+04    1.07562e+03   -2.89933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45428e+03    1.04526e+05    2.76161e+05   -1.71605e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20338e+04   -1.72868e+06    3.49408e+05   -1.37928e+06   -1.12207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.11283e+02   -9.79689e+01    3.57947e-06

           Step           Time
       40335000    80670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33000e+03    1.85756e+04    1.24246e+04    1.13953e+03   -2.99273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54835e+03    1.04573e+05    2.77938e+05   -1.71181e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21475e+04   -1.72902e+06    3.48654e+05   -1.38036e+06   -1.12202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10241e+02   -1.19143e+02    3.70038e-06

           Step           Time
       40340000    80680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38702e+03    1.84350e+04    1.25555e+04    1.04789e+03   -3.03202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45663e+03    1.04299e+05    2.80429e+05   -1.71767e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20091e+04   -1.73126e+06    3.50026e+05   -1.38124e+06   -1.12203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14135e+02   -2.11680e+02    7.09536e+01    3.57920e-06

           Step           Time
       40345000    80690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51192e+03    1.86876e+04    1.23652e+04    1.05214e+03   -3.01275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44471e+03    1.04171e+05    2.80479e+05   -1.71438e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20982e+04   -1.73139e+06    3.48030e+05   -1.38336e+06   -1.12199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.10873e+02    7.23387e+00    3.62951e-06

           Step           Time
       40350000    80700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78913e+03    1.84115e+04    1.24855e+04    1.05609e+03   -3.00647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51310e+03    1.04078e+05    2.81562e+05   -1.71729e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20543e+04   -1.72884e+06    3.49016e+05   -1.37982e+06   -1.12194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11588e+02    6.63291e+01    3.56313e-06

           Step           Time
       40355000    80710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63062e+03    1.82092e+04    1.24375e+04    1.08078e+03   -2.97896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45788e+03    1.04634e+05    2.79180e+05   -1.71255e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22067e+04   -1.73032e+06    3.47791e+05   -1.38253e+06   -1.12190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12129e+02   -2.10424e+02   -8.77491e+01    3.63444e-06

           Step           Time
       40360000    80720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62083e+03    1.84428e+04    1.23337e+04    1.14381e+03   -2.85263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44053e+03    1.04169e+05    2.77497e+05   -1.71373e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22323e+04   -1.72876e+06    3.48806e+05   -1.37995e+06   -1.12186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.10714e+02   -6.16360e+01    3.64575e-06

           Step           Time
       40365000    80730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39550e+03    1.82877e+04    1.25768e+04    1.09541e+03   -2.97928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54546e+03    1.04494e+05    2.77734e+05   -1.71430e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21461e+04   -1.73175e+06    3.49334e+05   -1.38241e+06   -1.12185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10852e+02   -1.06870e+02    3.53821e-06

           Step           Time
       40370000    80740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74098e+03    1.85455e+04    1.24656e+04    1.12809e+03   -2.96726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48007e+03    1.04452e+05    2.79829e+05   -1.71814e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20724e+04   -1.72731e+06    3.49109e+05   -1.37821e+06   -1.12175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11798e+02    8.97044e+01    3.71843e-06

           Step           Time
       40375000    80750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73787e+03    1.88046e+04    1.24424e+04    1.13153e+03   -2.92717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59518e+03    1.04521e+05    2.79801e+05   -1.71556e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20459e+04   -1.72653e+06    3.48286e+05   -1.37825e+06   -1.12171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11162e+02    5.11444e+01    3.46043e-06

           Step           Time
       40380000    80760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66907e+03    1.82203e+04    1.25332e+04    1.01801e+03   -3.01344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51783e+03    1.03651e+05    2.77478e+05   -1.71665e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21144e+04   -1.73020e+06    3.47748e+05   -1.38246e+06   -1.12176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.11431e+02   -8.51934e+01    3.39970e-06

           Step           Time
       40385000    80770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72801e+03    1.78723e+04    1.25483e+04    1.12446e+03   -2.94358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41487e+03    1.04295e+05    2.78920e+05   -1.71697e+04   -2.15077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22084e+04   -1.73177e+06    3.46315e+05   -1.38546e+06   -1.12173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10804e+02   -2.11508e+02   -6.55012e+01    3.39961e-06

           Step           Time
       40390000    80780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35159e+03    1.81819e+04    1.23596e+04    1.17391e+03   -3.02138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60027e+03    1.04258e+05    2.80080e+05   -1.71226e+04   -2.15209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21584e+04   -1.73207e+06    3.47656e+05   -1.38441e+06   -1.12169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12008e+02   -2.10351e+02    1.46051e+00    3.48164e-06

           Step           Time
       40395000    80790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60867e+03    1.85189e+04    1.25111e+04    1.14846e+03   -2.97567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43655e+03    1.04754e+05    2.78260e+05   -1.71825e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21421e+04   -1.72815e+06    3.49462e+05   -1.37869e+06   -1.12166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.11824e+02    5.54150e+00    3.47246e-06

           Step           Time
       40400000    80800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54971e+03    1.83413e+04    1.24942e+04    1.10262e+03   -2.87518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47370e+03    1.04410e+05    2.80642e+05   -1.71858e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20134e+04   -1.72964e+06    3.50010e+05   -1.37963e+06   -1.12167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14120e+02   -2.11905e+02    6.71332e+01    3.54753e-06

           Step           Time
       40405000    80810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26660e+03    1.83886e+04    1.24938e+04    1.09171e+03   -2.88384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64014e+03    1.04459e+05    2.76889e+05   -1.71590e+04   -2.14634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21469e+04   -1.72901e+06    3.47670e+05   -1.38134e+06   -1.12164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.11245e+02   -2.60262e+01    3.82935e-06

           Step           Time
       40410000    80820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55048e+03    1.82766e+04    1.26133e+04    1.06047e+03   -2.93221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47257e+03    1.04581e+05    2.79003e+05   -1.71679e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19228e+04   -1.73071e+06    3.47300e+05   -1.38341e+06   -1.12158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11689e+02   -2.11464e+02   -2.56352e+01    3.69000e-06

           Step           Time
       40415000    80830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55840e+03    1.82825e+04    1.25993e+04    1.07622e+03   -2.88842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63970e+03    1.04438e+05    2.79416e+05   -1.71782e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21293e+04   -1.73085e+06    3.48011e+05   -1.38284e+06   -1.12155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.11718e+02    3.49663e+01    3.48156e-06

           Step           Time
       40420000    80840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39445e+03    1.86115e+04    1.23638e+04    1.10105e+03   -2.97021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50573e+03    1.04651e+05    2.78937e+05   -1.71450e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18098e+04   -1.72954e+06    3.49716e+05   -1.37982e+06   -1.12154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13857e+02   -2.10902e+02   -9.93760e-01    3.68864e-06

           Step           Time
       40425000    80850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60670e+03    1.81488e+04    1.23773e+04    1.11757e+03   -2.92974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51297e+03    1.04529e+05    2.79449e+05   -1.71508e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22637e+04   -1.72843e+06    3.49201e+05   -1.37923e+06   -1.12148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11044e+02    1.09994e+01    3.75132e-06

           Step           Time
       40430000    80860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53447e+03    1.83603e+04    1.23929e+04    1.08710e+03   -2.95805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50155e+03    1.04385e+05    2.79551e+05   -1.71704e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20149e+04   -1.72964e+06    3.48795e+05   -1.38085e+06   -1.12145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11526e+02    1.86101e+01    3.53662e-06

           Step           Time
       40435000    80870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43040e+03    1.81980e+04    1.24507e+04    1.05090e+03   -2.95187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52704e+03    1.04151e+05    2.79017e+05   -1.71858e+04   -2.15271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19986e+04   -1.73402e+06    3.49018e+05   -1.38501e+06   -1.12139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11906e+02   -6.20765e+00    3.76984e-06

           Step           Time
       40440000    80880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39032e+03    1.81557e+04    1.24714e+04    1.15787e+03   -2.96554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56594e+03    1.04225e+05    2.78156e+05   -1.71807e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18723e+04   -1.73241e+06    3.48634e+05   -1.38377e+06   -1.12139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11781e+02   -1.95369e+01    3.52942e-06

           Step           Time
       40445000    80890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72284e+03    1.82058e+04    1.25247e+04    1.02799e+03   -2.94490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51785e+03    1.04499e+05    2.80550e+05   -1.71107e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.72800e+06    3.49371e+05   -1.37863e+06   -1.12135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.10058e+02   -9.96830e+00    3.66123e-06

           Step           Time
       40450000    80900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64008e+03    1.85443e+04    1.25662e+04    1.09170e+03   -2.95725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62562e+03    1.04007e+05    2.80873e+05   -1.71710e+04   -2.15348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21036e+04   -1.73215e+06    3.49264e+05   -1.38289e+06   -1.12126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11541e+02    5.84447e+01    3.61427e-06

Writing checkpoint, step 40452600 at Thu Dec 14 06:29:24 2023


           Step           Time
       40455000    80910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46323e+03    1.83302e+04    1.23352e+04    1.10688e+03   -2.91467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32325e+03    1.04257e+05    2.80700e+05   -1.71799e+04   -2.15408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21934e+04   -1.73346e+06    3.48162e+05   -1.38530e+06   -1.12123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11761e+02   -1.84006e+01    3.60854e-06

           Step           Time
       40460000    80920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80285e+03    1.83739e+04    1.26058e+04    1.07986e+03   -3.02892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58813e+03    1.04380e+05    2.79765e+05   -1.71320e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22566e+04   -1.72900e+06    3.50364e+05   -1.37863e+06   -1.12121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14438e+02   -2.10582e+02   -6.49705e+01    3.65180e-06

           Step           Time
       40465000    80930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64551e+03    1.79442e+04    1.25265e+04    1.11943e+03   -2.99357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55324e+03    1.04702e+05    2.77283e+05   -1.71750e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21306e+04   -1.72943e+06    3.48055e+05   -1.38137e+06   -1.12120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11639e+02   -3.05793e+01    3.56019e-06

           Step           Time
       40470000    80940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35192e+03    1.85091e+04    1.24563e+04    1.13194e+03   -2.96069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56766e+03    1.04387e+05    2.77276e+05   -1.71550e+04   -2.14829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21875e+04   -1.73054e+06    3.49111e+05   -1.38143e+06   -1.12117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.11147e+02   -9.33667e+01    3.86323e-06

           Step           Time
       40475000    80950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62519e+03    1.83921e+04    1.25253e+04    1.09976e+03   -2.98984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41692e+03    1.04650e+05    2.77986e+05   -1.71172e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21235e+04   -1.72819e+06    3.46975e+05   -1.38121e+06   -1.12105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11396e+02   -2.10220e+02   -1.08991e+02    3.49368e-06

           Step           Time
       40480000    80960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90960e+03    1.85228e+04    1.24513e+04    1.02437e+03   -2.90089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58291e+03    1.04436e+05    2.80362e+05   -1.71760e+04   -2.15251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22521e+04   -1.73105e+06    3.47871e+05   -1.38318e+06   -1.12094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12201e+02   -2.11664e+02    6.05855e+01    3.45610e-06

           Step           Time
       40485000    80970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52639e+03    1.83161e+04    1.25215e+04    1.13473e+03   -2.92536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63202e+03    1.04650e+05    2.78056e+05   -1.71340e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19679e+04   -1.73134e+06    3.49430e+05   -1.38191e+06   -1.12098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10632e+02   -4.97307e+01    3.62099e-06

           Step           Time
       40490000    80980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59002e+03    1.86239e+04    1.23134e+04    1.07195e+03   -2.85324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57765e+03    1.04871e+05    2.80448e+05   -1.71770e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20999e+04   -1.72921e+06    3.49489e+05   -1.37972e+06   -1.12092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.11689e+02    1.12145e+02    3.64860e-06

           Step           Time
       40495000    80990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48418e+03    1.78228e+04    1.24229e+04    1.10440e+03   -2.97459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54141e+03    1.04561e+05    2.80545e+05   -1.71631e+04   -2.15241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18818e+04   -1.73218e+06    3.50043e+05   -1.38214e+06   -1.12097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14150e+02   -2.11346e+02    4.42019e+01    3.75227e-06

           Step           Time
       40500000    81000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61108e+03    1.84996e+04    1.25641e+04    1.12694e+03   -2.99330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55992e+03    1.04833e+05    2.78569e+05   -1.71551e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20741e+04   -1.72631e+06    3.47475e+05   -1.37884e+06   -1.12086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11846e+02   -2.11151e+02    3.53645e+01    3.75016e-06

           Step           Time
       40505000    81010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54220e+03    1.82210e+04    1.26051e+04    1.13272e+03   -3.03266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45619e+03    1.03953e+05    2.79229e+05   -1.71884e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21065e+04   -1.73320e+06    3.49486e+05   -1.38371e+06   -1.12092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.11969e+02   -5.07148e+01    3.66213e-06

           Step           Time
       40510000    81020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35363e+03    1.79103e+04    1.27094e+04    1.14563e+03   -3.01713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57151e+03    1.05016e+05    2.80464e+05   -1.71436e+04   -2.15251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20657e+04   -1.73143e+06    3.48676e+05   -1.38275e+06   -1.12084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10866e+02    2.54504e+00    3.56630e-06

           Step           Time
       40515000    81030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54797e+03    1.79910e+04    1.25252e+04    1.12952e+03   -2.94214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51999e+03    1.04878e+05    2.77926e+05   -1.72135e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.73066e+06    3.49133e+05   -1.38153e+06   -1.12080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.12589e+02    5.31947e-02    3.73731e-06

           Step           Time
       40520000    81040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63687e+03    1.80317e+04    1.25940e+04    1.05711e+03   -2.97576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42145e+03    1.04658e+05    2.80114e+05   -1.71063e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21028e+04   -1.73028e+06    3.48737e+05   -1.38154e+06   -1.12076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.09951e+02   -8.17953e+01    3.67441e-06

           Step           Time
       40525000    81050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55848e+03    1.80656e+04    1.23132e+04    1.13870e+03   -2.94269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51737e+03    1.04233e+05    2.79044e+05   -1.71375e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21902e+04   -1.72893e+06    3.46855e+05   -1.38207e+06   -1.12071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11288e+02   -2.10719e+02   -6.15804e+01    3.71871e-06

           Step           Time
       40530000    81060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70436e+03    1.81126e+04    1.25167e+04    1.12056e+03   -2.89985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45073e+03    1.04555e+05    2.79661e+05   -1.71373e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21303e+04   -1.73027e+06    3.48749e+05   -1.38152e+06   -1.12069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.10711e+02    2.66698e+00    3.43759e-06

           Step           Time
       40535000    81070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33426e+03    1.84143e+04    1.22913e+04    1.02617e+03   -2.87778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47750e+03    1.04573e+05    2.80458e+05   -1.71327e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21191e+04   -1.73034e+06    3.49276e+05   -1.38106e+06   -1.12067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10599e+02    3.04183e+01    3.67333e-06

           Step           Time
       40540000    81080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31227e+03    1.81044e+04    1.25222e+04    1.13527e+03   -2.91904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48215e+03    1.04708e+05    2.79235e+05   -1.71342e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20205e+04   -1.72958e+06    3.46900e+05   -1.38268e+06   -1.12064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11330e+02   -2.10635e+02    5.36042e+00    3.78714e-06

           Step           Time
       40545000    81090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30354e+03    1.85707e+04    1.26754e+04    1.08126e+03   -3.00774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52977e+03    1.04534e+05    2.78025e+05   -1.71298e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19691e+04   -1.72898e+06    3.49514e+05   -1.37947e+06   -1.12059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.10529e+02   -2.16918e+01    3.55079e-06

           Step           Time
       40550000    81100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42200e+03    1.83042e+04    1.24911e+04    1.15841e+03   -2.98752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51444e+03    1.04120e+05    2.80317e+05   -1.71727e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20606e+04   -1.73024e+06    3.50265e+05   -1.37997e+06   -1.12060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14350e+02   -2.11583e+02    2.97688e+01    3.72409e-06

           Step           Time
       40555000    81110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53212e+03    1.88204e+04    1.24878e+04    1.12101e+03   -2.92406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34173e+03    1.04407e+05    2.81921e+05   -1.72166e+04   -2.15389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21158e+04   -1.73128e+06    3.48077e+05   -1.38321e+06   -1.12048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.12664e+02    1.19415e+02    3.59101e-06

           Step           Time
       40560000    81120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68221e+03    1.81304e+04    1.25553e+04    1.05203e+03   -2.88985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57666e+03    1.04776e+05    2.79565e+05   -1.71491e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21768e+04   -1.72811e+06    3.49730e+05   -1.37838e+06   -1.12051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.11002e+02    7.36278e+01    3.69638e-06

           Step           Time
       40565000    81130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65105e+03    1.87791e+04    1.23929e+04    1.10930e+03   -2.86481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38031e+03    1.04553e+05    2.78137e+05   -1.71266e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21400e+04   -1.72819e+06    3.48964e+05   -1.37923e+06   -1.12047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.10449e+02   -2.12930e+01    3.78723e-06

           Step           Time
       40570000    81140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62103e+03    1.81706e+04    1.23690e+04    1.08386e+03   -2.90317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56111e+03    1.04694e+05    2.79213e+05   -1.71403e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20750e+04   -1.73025e+06    3.48624e+05   -1.38163e+06   -1.12045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.10785e+02    1.65715e+01    3.49206e-06

           Step           Time
       40575000    81150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52946e+03    1.82985e+04    1.25844e+04    1.00591e+03   -2.93474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50529e+03    1.04590e+05    2.78139e+05   -1.72002e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20534e+04   -1.72918e+06    3.47685e+05   -1.38150e+06   -1.12041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12034e+02   -2.12260e+02    8.34233e+00    3.49042e-06

           Step           Time
       40580000    81160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83930e+03    1.84233e+04    1.24178e+04    1.03722e+03   -2.97535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47921e+03    1.04314e+05    2.77453e+05   -1.71315e+04   -2.14579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20434e+04   -1.72789e+06    3.47546e+05   -1.38035e+06   -1.12034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.10570e+02   -1.30256e+02    3.70590e-06

           Step           Time
       40585000    81170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42543e+03    1.81898e+04    1.24286e+04    1.07505e+03   -2.91122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57790e+03    1.04914e+05    2.78853e+05   -1.71240e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21590e+04   -1.72796e+06    3.48107e+05   -1.37986e+06   -1.12034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.10386e+02    3.23748e+01    3.58682e-06

           Step           Time
       40590000    81180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51719e+03    1.82122e+04    1.26307e+04    1.12225e+03   -2.98394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53865e+03    1.04494e+05    2.79659e+05   -1.71549e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21970e+04   -1.72956e+06    3.50715e+05   -1.37884e+06   -1.12038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14753e+02   -2.11145e+02    8.66074e+01    3.77317e-06

           Step           Time
       40595000    81190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44398e+03    1.83481e+04    1.24928e+04    1.11763e+03   -2.87269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52846e+03    1.04440e+05    2.79144e+05   -1.71659e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.73050e+06    3.48797e+05   -1.38171e+06   -1.12029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11416e+02   -1.34279e+01    3.61929e-06

           Step           Time
       40600000    81200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31325e+03    1.83344e+04    1.25167e+04    1.14441e+03   -2.94333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44958e+03    1.04761e+05    2.80107e+05   -1.71806e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20200e+04   -1.73125e+06    3.49458e+05   -1.38179e+06   -1.12028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11776e+02    2.70729e+01    3.58078e-06

           Step           Time
       40605000    81210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42244e+03    1.84595e+04    1.24129e+04    1.07087e+03   -2.87942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55966e+03    1.04974e+05    2.81884e+05   -1.71788e+04   -2.15413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21799e+04   -1.73122e+06    3.47357e+05   -1.38387e+06   -1.12021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.11733e+02    7.85613e+01    3.53287e-06

           Step           Time
       40610000    81220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78191e+03    1.85134e+04    1.27109e+04    1.13580e+03   -2.95268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55882e+03    1.04445e+05    2.79586e+05   -1.71457e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23823e+04   -1.72976e+06    3.50228e+05   -1.37954e+06   -1.12021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14316e+02   -2.10919e+02    2.51563e+01    3.65014e-06

           Step           Time
       40615000    81230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59038e+03    1.83984e+04    1.23025e+04    1.08771e+03   -2.92521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57657e+03    1.04272e+05    2.79728e+05   -1.71440e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.72865e+06    3.48726e+05   -1.37993e+06   -1.12018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10877e+02    5.67651e+01    3.73945e-06

           Step           Time
       40620000    81240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34068e+03    1.82734e+04    1.24271e+04    1.12082e+03   -2.99311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52139e+03    1.04512e+05    2.78805e+05   -1.71577e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.73070e+06    3.48890e+05   -1.38181e+06   -1.12015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11213e+02   -4.52344e+01    3.70890e-06

           Step           Time
       40625000    81250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55242e+03    1.82320e+04    1.24448e+04    1.06480e+03   -2.98567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63826e+03    1.04164e+05    2.82461e+05   -1.71743e+04   -2.15459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20218e+04   -1.73217e+06    3.48903e+05   -1.38327e+06   -1.12008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11622e+02    1.81494e+02    3.64176e-06

           Step           Time
       40630000    81260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65656e+03    1.87376e+04    1.26757e+04    1.09636e+03   -2.91553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39373e+03    1.04225e+05    2.77102e+05   -1.71294e+04   -2.14542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.72758e+06    3.48734e+05   -1.37885e+06   -1.12008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10518e+02   -9.65396e+01    3.68545e-06

           Step           Time
       40635000    81270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44281e+03    1.87069e+04    1.23333e+04    1.08904e+03   -2.99727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40246e+03    1.04578e+05    2.78037e+05   -1.71458e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19080e+04   -1.72995e+06    3.49521e+05   -1.38043e+06   -1.12007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.10921e+02   -3.42103e+01    3.87879e-06

           Step           Time
       40640000    81280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75988e+03    1.81470e+04    1.25299e+04    1.07100e+03   -2.96876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51070e+03    1.04743e+05    2.76509e+05   -1.71853e+04   -2.14554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21448e+04   -1.72828e+06    3.47784e+05   -1.38049e+06   -1.11998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.11893e+02   -1.02649e+02    3.54882e-06

           Step           Time
       40645000    81290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60018e+03    1.83032e+04    1.24301e+04    1.10711e+03   -2.87493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39278e+03    1.04509e+05    2.78147e+05   -1.71789e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22233e+04   -1.72914e+06    3.48524e+05   -1.38061e+06   -1.11996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11735e+02   -2.83083e+01    3.71189e-06

           Step           Time
       40650000    81300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59785e+03    1.82449e+04    1.24120e+04    1.11894e+03   -2.93353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49727e+03    1.04651e+05    2.80135e+05   -1.72001e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19179e+04   -1.72924e+06    3.49459e+05   -1.37978e+06   -1.11998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.12258e+02   -1.06042e+01    3.66064e-06

           Step           Time
       40655000    81310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73735e+03    1.82430e+04    1.24549e+04    1.02594e+03   -2.90138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46234e+03    1.05106e+05    2.80240e+05   -1.72053e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22946e+04   -1.72946e+06    3.47048e+05   -1.38241e+06   -1.11986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11462e+02   -2.12387e+02    6.01218e+01    3.61488e-06

           Step           Time
       40660000    81320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55684e+03    1.84004e+04    1.24453e+04    1.15191e+03   -2.94674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56729e+03    1.04761e+05    2.80715e+05   -1.71326e+04   -2.15016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23169e+04   -1.72833e+06    3.47773e+05   -1.38055e+06   -1.11986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12113e+02   -2.10598e+02    6.18233e+01    3.57680e-06

           Step           Time
       40665000    81330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51561e+03    1.85468e+04    1.24523e+04    1.04985e+03   -3.01179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45241e+03    1.04222e+05    2.77268e+05   -1.71613e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22355e+04   -1.72783e+06    3.49250e+05   -1.37858e+06   -1.11987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11302e+02   -3.64127e+01    3.60131e-06

           Step           Time
       40670000    81340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52188e+03    1.79525e+04    1.25031e+04    1.11089e+03   -2.95827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50823e+03    1.05044e+05    2.79763e+05   -1.71248e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20660e+04   -1.72984e+06    3.48188e+05   -1.38165e+06   -1.11984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.10406e+02   -1.04354e+01    3.58375e-06

           Step           Time
       40675000    81350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39550e+03    1.80201e+04    1.23904e+04    1.07277e+03   -2.98572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50548e+03    1.05117e+05    2.78057e+05   -1.71726e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20282e+04   -1.72966e+06    3.46306e+05   -1.38335e+06   -1.11982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10796e+02   -2.11581e+02   -3.78826e+01    3.51669e-06

           Step           Time
       40680000    81360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37438e+03    1.82250e+04    1.26043e+04    1.09420e+03   -2.98338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67294e+03    1.04870e+05    2.78082e+05   -1.71995e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21433e+04   -1.72961e+06    3.47880e+05   -1.38173e+06   -1.11980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12209e+02   -2.12243e+02    2.95594e+01    3.44032e-06

           Step           Time
       40685000    81370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64949e+03    1.81053e+04    1.27405e+04    1.08280e+03   -3.01741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58622e+03    1.05059e+05    2.80239e+05   -1.71532e+04   -2.15252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21359e+04   -1.73109e+06    3.48162e+05   -1.38293e+06   -1.11974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11104e+02   -2.21095e+01    3.56602e-06

           Step           Time
       40690000    81380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77437e+03    1.82313e+04    1.25039e+04    1.08176e+03   -3.07411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41070e+03    1.04696e+05    2.76433e+05   -1.71242e+04   -2.14562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19486e+04   -1.72873e+06    3.48036e+05   -1.38070e+06   -1.11975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.10390e+02   -1.77924e+02    3.59994e-06

           Step           Time
       40695000    81390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75517e+03    1.81606e+04    1.24500e+04    1.18136e+03   -3.01739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50747e+03    1.05078e+05    2.79894e+05   -1.71463e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20091e+04   -1.73076e+06    3.48638e+05   -1.38212e+06   -1.11969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10934e+02   -9.94317e+01    3.62743e-06

           Step           Time
       40700000    81400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69973e+03    1.87663e+04    1.24999e+04    1.11278e+03   -2.97941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39954e+03    1.04765e+05    2.79863e+05   -1.71318e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19551e+04   -1.72779e+06    3.48825e+05   -1.37897e+06   -1.11963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.10577e+02   -2.89511e+01    3.54760e-06

           Step           Time
       40705000    81410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72014e+03    1.84940e+04    1.25474e+04    1.17428e+03   -2.99642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49220e+03    1.04332e+05    2.79647e+05   -1.71678e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20067e+04   -1.73075e+06    3.48370e+05   -1.38238e+06   -1.11966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.11463e+02    7.89318e+00    3.60903e-06

           Step           Time
       40710000    81420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40715e+03    1.78061e+04    1.27049e+04    1.12095e+03   -2.95615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47123e+03    1.04951e+05    2.79426e+05   -1.71680e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21440e+04   -1.73139e+06    3.49527e+05   -1.38187e+06   -1.11963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.11467e+02   -9.32471e+00    3.55077e-06

           Step           Time
       40715000    81430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65142e+03    1.81165e+04    1.24086e+04    1.07837e+03   -2.94294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50193e+03    1.04527e+05    2.82586e+05   -1.71384e+04   -2.15467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18907e+04   -1.73199e+06    3.47853e+05   -1.38414e+06   -1.11961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.10739e+02    5.71374e+01    3.51894e-06

           Step           Time
       40720000    81440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62702e+03    1.83882e+04    1.25785e+04    1.11813e+03   -2.87366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55537e+03    1.04780e+05    2.78834e+05   -1.71799e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21868e+04   -1.72825e+06    3.48998e+05   -1.37925e+06   -1.11957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.11761e+02    6.53935e+01    3.58395e-06

           Step           Time
       40725000    81450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41213e+03    1.82685e+04    1.24212e+04    1.03480e+03   -3.01541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42757e+03    1.04857e+05    2.78428e+05   -1.71379e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20305e+04   -1.73225e+06    3.49222e+05   -1.38303e+06   -1.11953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10728e+02   -9.09768e+01    3.66194e-06

           Step           Time
       40730000    81460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35352e+03    1.83468e+04    1.25804e+04    1.08066e+03   -2.92468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51157e+03    1.05008e+05    2.80168e+05   -1.71866e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21937e+04   -1.73051e+06    3.47917e+05   -1.38259e+06   -1.11950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.11925e+02    9.87102e+01    3.68274e-06

           Step           Time
       40735000    81470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44532e+03    1.81600e+04    1.24008e+04    1.04908e+03   -2.88581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46485e+03    1.04316e+05    2.77884e+05   -1.71293e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21858e+04   -1.73048e+06    3.47881e+05   -1.38260e+06   -1.11951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.10516e+02   -1.27720e+02    3.86501e-06

           Step           Time
       40740000    81480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57773e+03    1.84146e+04    1.26572e+04    1.12305e+03   -2.98845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64185e+03    1.04246e+05    2.78086e+05   -1.71354e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.72821e+06    3.48242e+05   -1.37997e+06   -1.11942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10667e+02   -2.44557e+01    3.55637e-06

           Step           Time
       40745000    81490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73545e+03    1.83584e+04    1.24568e+04    1.10876e+03   -2.87445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49403e+03    1.04168e+05    2.78746e+05   -1.71372e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21494e+04   -1.72942e+06    3.48218e+05   -1.38121e+06   -1.11939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.10709e+02   -6.79797e+01    3.65069e-06

           Step           Time
       40750000    81500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41245e+03    1.83544e+04    1.24217e+04    1.14325e+03   -2.80659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52913e+03    1.04859e+05    2.80172e+05   -1.71714e+04   -2.15022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21499e+04   -1.72915e+06    3.47513e+05   -1.38164e+06   -1.11933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11879e+02   -2.11550e+02    5.22702e+00    3.59921e-06

           Step           Time
       40755000    81510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62730e+03    1.81334e+04    1.24843e+04    1.10932e+03   -2.95640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59486e+03    1.04596e+05    2.76307e+05   -1.71690e+04   -2.14549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20040e+04   -1.72876e+06    3.48408e+05   -1.38035e+06   -1.11931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11491e+02   -9.99427e+01    3.77393e-06

           Step           Time
       40760000    81520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64634e+03    1.81579e+04    1.24438e+04    1.11313e+03   -2.87381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43448e+03    1.04248e+05    2.77527e+05   -1.71300e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23553e+04   -1.72895e+06    3.49758e+05   -1.37919e+06   -1.11934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.10534e+02   -8.92742e+01    3.67415e-06

           Step           Time
       40765000    81530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47204e+03    1.81482e+04    1.24006e+04    1.04505e+03   -2.96631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50947e+03    1.04994e+05    2.77032e+05   -1.71549e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19367e+04   -1.72992e+06    3.47783e+05   -1.38213e+06   -1.11924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.11146e+02   -1.18778e+02    3.63386e-06

           Step           Time
       40770000    81540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63084e+03    1.85640e+04    1.24186e+04    1.12259e+03   -2.90493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40338e+03    1.04142e+05    2.78869e+05   -1.71889e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22507e+04   -1.72923e+06    3.49488e+05   -1.37974e+06   -1.11922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.11981e+02    3.18656e+01    3.63148e-06

           Step           Time
       40775000    81550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59262e+03    1.85177e+04    1.24895e+04    1.10654e+03   -3.06557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60269e+03    1.05002e+05    2.81636e+05   -1.71921e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21468e+04   -1.72808e+06    3.49190e+05   -1.37889e+06   -1.11917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.12062e+02    2.06209e+02    3.82511e-06

           Step           Time
       40780000    81560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53906e+03    1.84419e+04    1.25140e+04    1.07086e+03   -2.93107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46378e+03    1.04458e+05    2.78646e+05   -1.71407e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20498e+04   -1.72883e+06    3.48976e+05   -1.37986e+06   -1.11917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10796e+02    2.83025e+01    3.90062e-06

           Step           Time
       40785000    81570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37254e+03    1.85788e+04    1.24718e+04    1.12540e+03   -2.92206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50782e+03    1.04424e+05    2.78927e+05   -1.71416e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22066e+04   -1.72940e+06    3.49033e+05   -1.38037e+06   -1.11916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.10819e+02   -1.08192e+00    3.68759e-06

           Step           Time
       40790000    81580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61352e+03    1.84880e+04    1.24565e+04    1.11451e+03   -2.88021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65810e+03    1.04742e+05    2.78125e+05   -1.71543e+04   -2.14775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20175e+04   -1.72857e+06    3.48344e+05   -1.38022e+06   -1.11910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.11130e+02    3.94556e+01    3.67102e-06

           Step           Time
       40795000    81590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52860e+03    1.86158e+04    1.23039e+04    1.03641e+03   -2.82493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49523e+03    1.04919e+05    2.81165e+05   -1.71611e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21677e+04   -1.72705e+06    3.47528e+05   -1.37953e+06   -1.11906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.11298e+02    1.01899e+02    3.71064e-06

           Step           Time
       40800000    81600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64541e+03    1.83254e+04    1.24125e+04    1.10855e+03   -2.88920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38669e+03    1.04790e+05    2.80140e+05   -1.71577e+04   -2.15192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22700e+04   -1.73089e+06    3.47629e+05   -1.38326e+06   -1.11901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.11213e+02   -8.46736e+01    3.60172e-06

           Step           Time
       40805000    81610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40788e+03    1.82852e+04    1.23967e+04    1.05965e+03   -2.90995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46591e+03    1.04784e+05    2.78124e+05   -1.71514e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20756e+04   -1.72986e+06    3.48105e+05   -1.38175e+06   -1.11901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.11060e+02   -2.84284e+01    3.47367e-06

           Step           Time
       40810000    81620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47105e+03    1.85684e+04    1.23798e+04    1.16756e+03   -2.95051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55959e+03    1.04742e+05    2.78651e+05   -1.71851e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20036e+04   -1.72912e+06    3.48686e+05   -1.38043e+06   -1.11896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11887e+02   -2.11776e+01    3.57227e-06

           Step           Time
       40815000    81630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40106e+03    1.83377e+04    1.24337e+04    1.12787e+03   -2.95292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51016e+03    1.04188e+05    2.78921e+05   -1.71598e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19731e+04   -1.72978e+06    3.49922e+05   -1.37985e+06   -1.11891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14042e+02   -2.11267e+02   -1.02585e+01    3.73555e-06

           Step           Time
       40820000    81640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51797e+03    1.86321e+04    1.23483e+04    9.99975e+02   -2.94857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55699e+03    1.04300e+05    2.79849e+05   -1.71398e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21823e+04   -1.73062e+06    3.49605e+05   -1.38102e+06   -1.11887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.10775e+02    2.95550e+00    3.58545e-06

           Step           Time
       40825000    81650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16033e+03    1.85864e+04    1.24430e+04    1.11572e+03   -2.91974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52955e+03    1.04244e+05    2.78218e+05   -1.71765e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18397e+04   -1.72980e+06    3.47051e+05   -1.38275e+06   -1.11884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11464e+02   -2.11675e+02    5.70347e+00    3.41545e-06

           Step           Time
       40830000    81660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64483e+03    1.81384e+04    1.24364e+04    1.16116e+03   -2.90006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50088e+03    1.04416e+05    2.80549e+05   -1.71777e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22528e+04   -1.72976e+06    3.47586e+05   -1.38218e+06   -1.11877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11945e+02   -2.11707e+02    1.01290e+02    3.64809e-06

           Step           Time
       40835000    81670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57472e+03    1.85971e+04    1.22128e+04    1.05350e+03   -2.83694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51199e+03    1.04284e+05    2.80302e+05   -1.71530e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20622e+04   -1.72890e+06    3.48407e+05   -1.38049e+06   -1.11876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11099e+02    3.30197e+01    3.67082e-06

           Step           Time
       40840000    81680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65665e+03    1.82259e+04    1.25102e+04    1.03217e+03   -2.67283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51259e+03    1.03949e+05    2.78581e+05   -1.71587e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21233e+04   -1.73063e+06    3.46947e+05   -1.38368e+06   -1.11873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11372e+02   -2.11237e+02   -7.38158e+01    3.63805e-06

           Step           Time
       40845000    81690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52179e+03    1.83204e+04    1.24247e+04    1.00492e+03   -2.86609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48258e+03    1.04259e+05    2.80310e+05   -1.71661e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19765e+04   -1.72986e+06    3.48260e+05   -1.38160e+06   -1.11871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11420e+02    5.06562e+01    3.53153e-06

           Step           Time
       40850000    81700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51404e+03    1.84423e+04    1.25355e+04    1.04397e+03   -2.90985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50539e+03    1.04440e+05    2.78664e+05   -1.71813e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19949e+04   -1.73040e+06    3.49531e+05   -1.38087e+06   -1.11869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11793e+02   -7.55335e+01    3.62331e-06

           Step           Time
       40855000    81710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61294e+03    1.86259e+04    1.24064e+04    1.08492e+03   -3.00603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63254e+03    1.04088e+05    2.80454e+05   -1.71977e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.72838e+06    3.48912e+05   -1.37947e+06   -1.11864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.12199e+02    9.18085e+01    3.45804e-06

           Step           Time
       40860000    81720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46630e+03    1.84171e+04    1.25485e+04    1.15038e+03   -2.95699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54262e+03    1.04502e+05    2.78578e+05   -1.71764e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20782e+04   -1.73041e+06    3.47632e+05   -1.38278e+06   -1.11863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11986e+02   -2.11674e+02   -1.09801e+01    3.42062e-06

           Step           Time
       40865000    81730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68329e+03    1.82128e+04    1.24384e+04    1.04734e+03   -2.81065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49511e+03    1.03907e+05    2.81855e+05   -1.71733e+04   -2.15278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18532e+04   -1.73128e+06    3.47687e+05   -1.38359e+06   -1.11861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.11598e+02    1.07400e+02    3.56038e-06

           Step           Time
       40870000    81740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45109e+03    1.79670e+04    1.24184e+04    1.10841e+03   -2.89833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59545e+03    1.04618e+05    2.80451e+05   -1.71662e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22574e+04   -1.73093e+06    3.48192e+05   -1.38274e+06   -1.11861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11423e+02    8.02406e+01    3.67723e-06

           Step           Time
       40875000    81750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61590e+03    1.82262e+04    1.25198e+04    1.17472e+03   -2.81982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52931e+03    1.04587e+05    2.78231e+05   -1.71651e+04   -2.14658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20919e+04   -1.72759e+06    3.49927e+05   -1.37767e+06   -1.11854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14046e+02   -2.11396e+02    4.24160e+00    3.59656e-06

           Step           Time
       40880000    81760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49772e+03    1.85442e+04    1.24404e+04    1.08836e+03   -2.83147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58416e+03    1.04633e+05    2.77915e+05   -1.71423e+04   -2.14467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23264e+04   -1.72562e+06    3.48776e+05   -1.37684e+06   -1.11850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10834e+02    5.94722e+00    3.71084e-06

           Step           Time
       40885000    81770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72031e+03    1.84272e+04    1.24498e+04    1.08869e+03   -2.94311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59147e+03    1.04122e+05    2.80675e+05   -1.71764e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22305e+04   -1.73130e+06    3.48551e+05   -1.38275e+06   -1.11846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11674e+02    5.63112e+01    3.52830e-06

           Step           Time
       40890000    81780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35944e+03    1.84870e+04    1.26322e+04    1.11181e+03   -3.07231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45147e+03    1.04830e+05    2.75912e+05   -1.71321e+04   -2.14357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20027e+04   -1.72699e+06    3.46907e+05   -1.38008e+06   -1.11844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11336e+02   -2.10585e+02   -7.49120e+01    3.62054e-06

           Step           Time
       40895000    81790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61549e+03    1.85391e+04    1.24060e+04    1.07087e+03   -2.84536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47379e+03    1.04749e+05    2.79309e+05   -1.71303e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21898e+04   -1.72788e+06    3.50514e+05   -1.37737e+06   -1.11842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14573e+02   -2.10542e+02    6.74151e+00    3.69555e-06

           Step           Time
       40900000    81800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63867e+03    1.79838e+04    1.25139e+04    1.10724e+03   -2.94578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34398e+03    1.04607e+05    2.78739e+05   -1.71399e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22059e+04   -1.72927e+06    3.48449e+05   -1.38082e+06   -1.11838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.10776e+02   -9.22730e+01    3.67358e-06

           Step           Time
       40905000    81810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40640e+03    1.82656e+04    1.26643e+04    1.06493e+03   -2.93252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64637e+03    1.04428e+05    2.78365e+05   -1.71513e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20498e+04   -1.72907e+06    3.49714e+05   -1.37936e+06   -1.11837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.11057e+02    4.83428e-01    3.73228e-06

           Step           Time
       40910000    81820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85851e+03    1.81207e+04    1.24212e+04    1.00416e+03   -3.00337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57817e+03    1.03894e+05    2.80021e+05   -1.71506e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21589e+04   -1.72836e+06    3.48702e+05   -1.37966e+06   -1.11830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11041e+02    2.45037e+01    3.45557e-06

           Step           Time
       40915000    81830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19766e+03    1.83393e+04    1.27023e+04    1.08789e+03   -2.96574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55407e+03    1.04396e+05    2.77473e+05   -1.71280e+04   -2.14598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20421e+04   -1.72828e+06    3.49550e+05   -1.37873e+06   -1.11826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.10485e+02   -4.78550e+01    3.52322e-06

           Step           Time
       40920000    81840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46629e+03    1.86942e+04    1.25986e+04    1.06117e+03   -2.88621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57761e+03    1.04071e+05    2.76674e+05   -1.71147e+04   -2.14405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19438e+04   -1.72697e+06    3.49942e+05   -1.37702e+06   -1.11825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14060e+02   -2.10158e+02   -8.45417e+00    3.50578e-06

           Step           Time
       40925000    81850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30812e+03    1.85299e+04    1.25324e+04    1.05754e+03   -2.92009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52646e+03    1.04828e+05    2.79798e+05   -1.71704e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20820e+04   -1.72900e+06    3.50157e+05   -1.37884e+06   -1.11824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14252e+02   -2.11527e+02    4.49439e+01    3.65115e-06

           Step           Time
       40930000    81860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58199e+03    1.79479e+04    1.24636e+04    1.19433e+03   -2.87405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45783e+03    1.03848e+05    2.76710e+05   -1.71430e+04   -2.14427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23144e+04   -1.72777e+06    3.47144e+05   -1.38063e+06   -1.11819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11548e+02   -2.10852e+02   -9.25480e+01    3.60762e-06

           Step           Time
       40935000    81870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57599e+03    1.86220e+04    1.23349e+04    1.12725e+03   -2.92610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60468e+03    1.04273e+05    2.78662e+05   -1.71448e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22094e+04   -1.72814e+06    3.48728e+05   -1.37941e+06   -1.11814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10897e+02    4.60712e+01    3.62445e-06

           Step           Time
       40940000    81880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42495e+03    1.82359e+04    1.25510e+04    1.01385e+03   -2.91707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57538e+03    1.04368e+05    2.79879e+05   -1.71795e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21396e+04   -1.73062e+06    3.49496e+05   -1.38112e+06   -1.11812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11749e+02    7.56854e+01    3.74725e-06

           Step           Time
       40945000    81890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69238e+03    1.83886e+04    1.25933e+04    1.10488e+03   -2.91279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52047e+03    1.03939e+05    2.78587e+05   -1.71918e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21359e+04   -1.73051e+06    3.47797e+05   -1.38272e+06   -1.11806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.12053e+02    1.42381e+00    3.68867e-06

           Step           Time
       40950000    81900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49529e+03    1.85083e+04    1.25202e+04    1.09021e+03   -2.92146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55774e+03    1.04912e+05    2.79857e+05   -1.71815e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21591e+04   -1.72955e+06    3.48119e+05   -1.38143e+06   -1.11805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.11798e+02    9.13503e+01    3.57958e-06

           Step           Time
       40955000    81910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70597e+03    1.80479e+04    1.26814e+04    1.12707e+03   -3.03385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41330e+03    1.04398e+05    2.79915e+05   -1.71705e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21921e+04   -1.72901e+06    3.49012e+05   -1.38000e+06   -1.11802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11529e+02    1.01575e+01    3.58719e-06

           Step           Time
       40960000    81920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44368e+03    1.86223e+04    1.25293e+04    1.15913e+03   -2.95215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48476e+03    1.04918e+05    2.78832e+05   -1.71603e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20173e+04   -1.72912e+06    3.46507e+05   -1.38261e+06   -1.11796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.11278e+02   -2.30890e+01    3.60643e-06

           Step           Time
       40965000    81930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68579e+03    1.84978e+04    1.25928e+04    1.11689e+03   -3.00333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42980e+03    1.03992e+05    2.79982e+05   -1.71583e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22468e+04   -1.73077e+06    3.50073e+05   -1.38069e+06   -1.11794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14177e+02   -2.11229e+02    1.24505e+01    3.63839e-06

           Step           Time
       40970000    81940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64844e+03    1.82199e+04    1.26131e+04    1.09838e+03   -2.96108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49987e+03    1.04340e+05    2.79585e+05   -1.71752e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20202e+04   -1.72950e+06    3.51625e+05   -1.37787e+06   -1.11800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15570e+02   -2.11644e+02   -3.02512e+01    3.57541e-06

           Step           Time
       40975000    81950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33828e+03    1.84483e+04    1.22528e+04    1.05827e+03   -2.91038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57649e+03    1.04438e+05    2.80430e+05   -1.71806e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.72922e+06    3.48901e+05   -1.38032e+06   -1.11791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11778e+02    1.53653e+02    3.63569e-06

           Step           Time
       40980000    81960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50588e+03    1.82749e+04    1.25664e+04    1.16576e+03   -2.86646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53691e+03    1.04555e+05    2.82465e+05   -1.71683e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21047e+04   -1.72843e+06    3.51361e+05   -1.37707e+06   -1.11790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15333e+02   -2.11475e+02    1.93579e+02    3.62044e-06

           Step           Time
       40985000    81970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50267e+03    1.81452e+04    1.24513e+04    1.06238e+03   -2.91643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46272e+03    1.04109e+05    2.81282e+05   -1.71475e+04   -2.15279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21253e+04   -1.73172e+06    3.50400e+05   -1.38132e+06   -1.11787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.10963e+02    7.14093e+01    3.61080e-06

           Step           Time
       40990000    81980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55766e+03    1.87307e+04    1.24214e+04    1.15243e+03   -2.97910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47219e+03    1.04068e+05    2.78591e+05   -1.71853e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21978e+04   -1.72831e+06    3.49776e+05   -1.37854e+06   -1.11784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.11894e+02   -1.51454e+00    3.67358e-06

           Step           Time
       40995000    81990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56756e+03    1.84837e+04    1.25097e+04    1.11368e+03   -3.00093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52883e+03    1.04204e+05    2.80466e+05   -1.71788e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20518e+04   -1.73092e+06    3.49755e+05   -1.38117e+06   -1.11780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.11733e+02    6.90549e+01    3.64763e-06

           Step           Time
       41000000    82000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75230e+03    1.83727e+04    1.24934e+04    1.10553e+03   -3.02974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43313e+03    1.04260e+05    2.79736e+05   -1.71520e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20366e+04   -1.72787e+06    3.50207e+05   -1.37767e+06   -1.11782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14297e+02   -2.11074e+02    4.34488e+00    3.66508e-06

           Step           Time
       41005000    82010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56716e+03    1.81048e+04    1.25008e+04    1.09830e+03   -3.02550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52580e+03    1.04362e+05    2.79267e+05   -1.71398e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22452e+04   -1.72901e+06    3.48185e+05   -1.38082e+06   -1.11782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.10774e+02    2.47014e+01    3.86888e-06

           Step           Time
       41010000    82020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59036e+03    1.83743e+04    1.24444e+04    1.11431e+03   -2.92477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53019e+03    1.04279e+05    2.78421e+05   -1.71512e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20206e+04   -1.72818e+06    3.47981e+05   -1.38019e+06   -1.11772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11054e+02   -3.56638e+01    3.60325e-06

           Step           Time
       41015000    82030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57035e+03    1.82652e+04    1.25608e+04    1.09672e+03   -2.87826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53709e+03    1.04183e+05    2.79089e+05   -1.71168e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20551e+04   -1.72962e+06    3.48988e+05   -1.38063e+06   -1.11773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.10209e+02   -3.38729e+00    3.56452e-06

           Step           Time
       41020000    82040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91425e+03    1.81735e+04    1.24096e+04    1.02562e+03   -2.94471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43065e+03    1.04424e+05    2.77095e+05   -1.71735e+04   -2.14619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19578e+04   -1.72888e+06    3.48555e+05   -1.38032e+06   -1.11769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11602e+02   -6.80755e+01    3.71396e-06

           Step           Time
       41025000    82050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55046e+03    1.83737e+04    1.23708e+04    1.06437e+03   -2.91245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50310e+03    1.04046e+05    2.75828e+05   -1.71632e+04   -2.14397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19892e+04   -1.72832e+06    3.48472e+05   -1.37985e+06   -1.11770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11348e+02   -8.13796e+01    3.59518e-06

           Step           Time
       41030000    82060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68596e+03    1.83149e+04    1.26145e+04    1.16435e+03   -2.94373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51058e+03    1.04266e+05    2.80098e+05   -1.71359e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.72661e+06    3.46338e+05   -1.38027e+06   -1.11760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10825e+02   -2.10677e+02    2.31355e+01    3.55168e-06

           Step           Time
       41035000    82070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71650e+03    1.84896e+04    1.23579e+04    1.06300e+03   -3.02006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43963e+03    1.04559e+05    2.80086e+05   -1.71597e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20728e+04   -1.72870e+06    3.48832e+05   -1.37987e+06   -1.11761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.11262e+02    8.65191e+01    3.61420e-06

           Step           Time
       41040000    82080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42143e+03    1.83294e+04    1.22921e+04    1.06551e+03   -2.88905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49878e+03    1.04399e+05    2.80049e+05   -1.71644e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.73056e+06    3.48673e+05   -1.38188e+06   -1.11755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11378e+02    1.75572e+01    3.64263e-06

           Step           Time
       41045000    82090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72891e+03    1.80311e+04    1.23256e+04    1.15766e+03   -2.88235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53916e+03    1.04571e+05    2.80152e+05   -1.72040e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20960e+04   -1.73072e+06    3.50260e+05   -1.38046e+06   -1.11755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14344e+02   -2.12354e+02    9.17572e+01    3.56105e-06

           Step           Time
       41050000    82100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61477e+03    1.81266e+04    1.25379e+04    1.10655e+03   -2.84834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48177e+03    1.05009e+05    2.80243e+05   -1.71909e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22220e+04   -1.73099e+06    3.48792e+05   -1.38220e+06   -1.11753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.12030e+02    3.63367e+01    3.53611e-06

           Step           Time
       41055000    82110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47959e+03    1.79895e+04    1.24205e+04    1.15547e+03   -3.01902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41636e+03    1.04431e+05    2.80874e+05   -1.71551e+04   -2.15074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21626e+04   -1.72999e+06    3.49357e+05   -1.38063e+06   -1.11754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11151e+02    5.70366e+01    3.54776e-06

           Step           Time
       41060000    82120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57789e+03    1.78778e+04    1.24657e+04    1.10725e+03   -2.86216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57413e+03    1.04583e+05    2.81330e+05   -1.71696e+04   -2.15334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21852e+04   -1.73167e+06    3.47186e+05   -1.38448e+06   -1.11749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.11507e+02    4.13222e+01    3.60975e-06

           Step           Time
       41065000    82130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53660e+03    1.82335e+04    1.24794e+04    1.16565e+03   -2.88587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50513e+03    1.04743e+05    2.80505e+05   -1.71395e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20287e+04   -1.72742e+06    3.48067e+05   -1.37936e+06   -1.11742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12376e+02   -2.10766e+02    5.26369e+01    3.48601e-06

           Step           Time
       41070000    82140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59078e+03    1.81637e+04    1.25936e+04    1.15363e+03   -2.93923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46700e+03    1.04102e+05    2.82478e+05   -1.71730e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.72891e+06    3.48770e+05   -1.38014e+06   -1.11742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11591e+02    1.96850e+02    3.48781e-06

           Step           Time
       41075000    82150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49147e+03    1.82272e+04    1.25220e+04    1.20746e+03   -2.94956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43967e+03    1.04195e+05    2.78225e+05   -1.71808e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21781e+04   -1.73257e+06    3.47369e+05   -1.38520e+06   -1.11737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.11782e+02   -1.17670e+02    3.50881e-06

           Step           Time
       41080000    82160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37503e+03    1.86190e+04    1.25258e+04    1.07258e+03   -2.93533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44569e+03    1.04326e+05    2.78593e+05   -1.71606e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20986e+04   -1.72816e+06    3.48003e+05   -1.38016e+06   -1.11735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.11286e+02   -8.39638e+00    3.57010e-06

           Step           Time
       41085000    82170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42352e+03    1.83832e+04    1.24833e+04    1.15275e+03   -3.12258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55440e+03    1.04382e+05    2.80671e+05   -1.71399e+04   -2.15260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20983e+04   -1.73171e+06    3.47563e+05   -1.38415e+06   -1.11728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11924e+02   -2.10775e+02    5.22327e+01    3.56099e-06

           Step           Time
       41090000    82180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47752e+03    1.85609e+04    1.23769e+04    1.10636e+03   -2.95478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41407e+03    1.04005e+05    2.80887e+05   -1.71660e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20826e+04   -1.73058e+06    3.49132e+05   -1.38145e+06   -1.11730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11417e+02    1.03783e+02    3.46277e-06

           Step           Time
       41095000    82190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59074e+03    1.84010e+04    1.24968e+04    1.08795e+03   -2.88273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51851e+03    1.04574e+05    2.79030e+05   -1.71697e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20874e+04   -1.73075e+06    3.48766e+05   -1.38198e+06   -1.11725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11509e+02   -3.09265e+00    3.46494e-06

           Step           Time
       41100000    82200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53781e+03    1.86379e+04    1.26032e+04    1.02771e+03   -2.88812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46399e+03    1.03922e+05    2.78648e+05   -1.71128e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22791e+04   -1.72918e+06    3.47884e+05   -1.38130e+06   -1.11722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12213e+02   -2.10110e+02   -7.82277e+01    3.50381e-06

           Step           Time
       41105000    82210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66394e+03    1.83205e+04    1.24820e+04    1.07869e+03   -2.85667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39675e+03    1.04399e+05    2.78138e+05   -1.71136e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21031e+04   -1.72920e+06    3.49038e+05   -1.38016e+06   -1.11719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10131e+02   -9.87872e+01    3.55787e-06

           Step           Time
       41110000    82220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25635e+03    1.82368e+04    1.25529e+04    1.09654e+03   -2.94171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39883e+03    1.04594e+05    2.79088e+05   -1.71532e+04   -2.14853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20895e+04   -1.72931e+06    3.47244e+05   -1.38207e+06   -1.11721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11638e+02   -2.11103e+02   -8.63857e+00    3.51111e-06

           Step           Time
       41115000    82230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31728e+03    1.84930e+04    1.25124e+04    1.07314e+03   -2.90402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36894e+03    1.04729e+05    2.78520e+05   -1.71584e+04   -2.14762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22095e+04   -1.72846e+06    3.48844e+05   -1.37961e+06   -1.11719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11231e+02    1.02270e+01    3.56653e-06

           Step           Time
       41120000    82240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50375e+03    1.80859e+04    1.26458e+04    1.09613e+03   -2.92572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54730e+03    1.04420e+05    2.77576e+05   -1.72076e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20948e+04   -1.72830e+06    3.49744e+05   -1.37855e+06   -1.11716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13881e+02   -2.12442e+02    2.30421e+01    3.53337e-06

           Step           Time
       41125000    82250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66389e+03    1.81556e+04    1.22728e+04    1.11074e+03   -2.88389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51983e+03    1.04331e+05    2.77511e+05   -1.71518e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19739e+04   -1.73022e+06    3.49115e+05   -1.38110e+06   -1.11712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11069e+02   -9.89897e+01    3.64157e-06

Writing checkpoint, step 41126600 at Thu Dec 14 06:44:24 2023


           Step           Time
       41130000    82260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63376e+03    1.82736e+04    1.24676e+04    1.05407e+03   -2.88541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44001e+03    1.04952e+05    2.79341e+05   -1.71943e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23571e+04   -1.72793e+06    3.52109e+05   -1.37582e+06   -1.11709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.16004e+02   -2.12114e+02    6.66216e+01    3.92718e-06

           Step           Time
       41135000    82270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39563e+03    1.82130e+04    1.23729e+04    1.04118e+03   -2.88243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51818e+03    1.04504e+05    2.81208e+05   -1.71761e+04   -2.15318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19510e+04   -1.73203e+06    3.49036e+05   -1.38300e+06   -1.11704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.11666e+02    1.16732e+02    3.71061e-06

           Step           Time
       41140000    82280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39662e+03    1.82690e+04    1.24815e+04    1.12555e+03   -2.97849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33875e+03    1.04533e+05    2.79965e+05   -1.71695e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21779e+04   -1.73044e+06    3.48223e+05   -1.38221e+06   -1.11703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11503e+02   -5.28198e+01    3.54378e-06

           Step           Time
       41145000    82290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55523e+03    1.79772e+04    1.23637e+04    1.05440e+03   -2.89557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57707e+03    1.04623e+05    2.81392e+05   -1.71695e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20935e+04   -1.72833e+06    3.47902e+05   -1.38043e+06   -1.11697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11504e+02    1.66991e+02    3.62171e-06

           Step           Time
       41150000    82300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75510e+03    1.84836e+04    1.25114e+04    9.96379e+02   -2.92214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43546e+03    1.04319e+05    2.81040e+05   -1.71703e+04   -2.15284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.73135e+06    3.50221e+05   -1.38113e+06   -1.11693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14310e+02   -2.11523e+02    7.03321e-01    3.62105e-06

           Step           Time
       41155000    82310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64508e+03    1.86930e+04    1.23652e+04    1.15531e+03   -3.02035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43875e+03    1.03794e+05    2.77994e+05   -1.71741e+04   -2.14614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21879e+04   -1.72806e+06    3.48414e+05   -1.37965e+06   -1.11688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.11618e+02   -1.09053e+01    3.55390e-06

           Step           Time
       41160000    82320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54975e+03    1.84272e+04    1.25216e+04    1.10267e+03   -2.87859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40830e+03    1.04050e+05    2.82340e+05   -1.71574e+04   -2.15464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19607e+04   -1.73231e+06    3.48412e+05   -1.38390e+06   -1.11687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11206e+02    3.31976e+01    3.49440e-06

           Step           Time
       41165000    82330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52418e+03    1.82341e+04    1.23588e+04    1.08488e+03   -2.95590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55425e+03    1.03764e+05    2.77671e+05   -1.71532e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20868e+04   -1.72899e+06    3.48673e+05   -1.38031e+06   -1.11681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11102e+02   -4.15084e+01    3.56031e-06

           Step           Time
       41170000    82340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81335e+03    1.82185e+04    1.25956e+04    1.08846e+03   -2.90155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49199e+03    1.04176e+05    2.79525e+05   -1.71631e+04   -2.14911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22224e+04   -1.72905e+06    3.48756e+05   -1.38029e+06   -1.11677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11346e+02   -4.70230e+00    3.77378e-06

           Step           Time
       41175000    82350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59020e+03    1.86810e+04    1.25381e+04    1.04813e+03   -2.92070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35408e+03    1.03669e+05    2.78705e+05   -1.71418e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20004e+04   -1.72998e+06    3.51004e+05   -1.37898e+06   -1.11676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15012e+02   -2.10824e+02   -1.11496e+02    3.68623e-06

           Step           Time
       41180000    82360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60433e+03    1.84989e+04    1.24902e+04    1.13061e+03   -2.84179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56586e+03    1.04021e+05    2.75668e+05   -1.71399e+04   -2.14232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21671e+04   -1.72616e+06    3.49277e+05   -1.37688e+06   -1.11673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.10775e+02   -6.79970e+01    3.55968e-06

           Step           Time
       41185000    82370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75505e+03    1.86738e+04    1.23063e+04    1.17935e+03   -2.86341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42391e+03    1.03809e+05    2.77139e+05   -1.70875e+04   -2.14353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21887e+04   -1.72601e+06    3.47679e+05   -1.37833e+06   -1.11667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12028e+02   -2.09492e+02   -1.79248e+02    3.37271e-06

           Step           Time
       41190000    82380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33390e+03    1.78587e+04    1.22790e+04    1.12070e+03   -2.90196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61259e+03    1.04577e+05    2.80982e+05   -1.71727e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21511e+04   -1.73099e+06    3.47277e+05   -1.38371e+06   -1.11665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11668e+02   -2.11583e+02    5.40370e+01    3.41163e-06

           Step           Time
       41195000    82390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47999e+03    1.83621e+04    1.26084e+04    1.06561e+03   -2.89050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47320e+03    1.04082e+05    2.78378e+05   -1.72120e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20778e+04   -1.73257e+06    3.49570e+05   -1.38300e+06   -1.11663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.12551e+02   -1.41296e+01    3.38017e-06

           Step           Time
       41200000    82400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90649e+03    1.86648e+04    1.22613e+04    1.11767e+03   -2.90412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41087e+03    1.04218e+05    2.79881e+05   -1.71246e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22809e+04   -1.72846e+06    3.51225e+05   -1.37723e+06   -1.11656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15211e+02   -2.10400e+02   -4.52159e+01    3.55331e-06

           Step           Time
       41205000    82410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56263e+03    1.81312e+04    1.23388e+04    1.00614e+03   -2.85947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41709e+03    1.04099e+05    2.82677e+05   -1.71995e+04   -2.15384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19124e+04   -1.73175e+06    3.48087e+05   -1.38366e+06   -1.11655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.12243e+02    1.29248e+02    3.66088e-06

           Step           Time
       41210000    82420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60017e+03    1.83136e+04    1.23405e+04    1.06355e+03   -2.87096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50914e+03    1.03951e+05    2.80006e+05   -1.71729e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20806e+04   -1.73130e+06    3.49267e+05   -1.38204e+06   -1.11652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.11587e+02   -1.57968e+01    3.50019e-06

           Step           Time
       41215000    82430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64166e+03    1.82568e+04    1.24334e+04    1.07798e+03   -2.95717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47773e+03    1.03942e+05    2.76170e+05   -1.71561e+04   -2.14322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20900e+04   -1.72724e+06    3.49074e+05   -1.37817e+06   -1.11651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11174e+02   -3.89479e+01    3.59514e-06

           Step           Time
       41220000    82440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35103e+03    1.87061e+04    1.25169e+04    1.05282e+03   -2.94908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59323e+03    1.04412e+05    2.77623e+05   -1.71800e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19712e+04   -1.73076e+06    3.48986e+05   -1.38178e+06   -1.11647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11761e+02   -3.20947e+01    3.51034e-06

           Step           Time
       41225000    82450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34073e+03    1.82657e+04    1.23361e+04    1.02052e+03   -2.73288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53969e+03    1.04353e+05    2.80148e+05   -1.71641e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20658e+04   -1.73041e+06    3.48180e+05   -1.38223e+06   -1.11645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11371e+02   -7.93432e+00    3.49169e-06

           Step           Time
       41230000    82460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43868e+03    1.86440e+04    1.25718e+04    1.11337e+03   -2.98672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56354e+03    1.03873e+05    2.79673e+05   -1.71417e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20660e+04   -1.72693e+06    3.50093e+05   -1.37684e+06   -1.11643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14195e+02   -2.10820e+02    3.01293e+01    3.61785e-06

           Step           Time
       41235000    82470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39671e+03    1.81296e+04    1.24999e+04    1.07027e+03   -2.89952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51269e+03    1.04258e+05    2.81125e+05   -1.71839e+04   -2.15410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21643e+04   -1.73302e+06    3.48568e+05   -1.38446e+06   -1.11639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.11857e+02    2.07064e+01    3.51581e-06

           Step           Time
       41240000    82480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53712e+03    1.81703e+04    1.23477e+04    1.08196e+03   -2.84479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45885e+03    1.03885e+05    2.77416e+05   -1.71503e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19537e+04   -1.73036e+06    3.48729e+05   -1.38164e+06   -1.11637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11031e+02   -6.90795e+01    3.37866e-06

           Step           Time
       41245000    82490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42455e+03    1.83425e+04    1.23891e+04    1.14796e+03   -2.81568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45470e+03    1.04275e+05    2.82534e+05   -1.71698e+04   -2.15502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21322e+04   -1.73230e+06    3.46453e+05   -1.38585e+06   -1.11625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10928e+02   -2.11512e+02    8.36594e+01    3.40788e-06

           Step           Time
       41250000    82500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77577e+03    1.86849e+04    1.25071e+04    1.10468e+03   -2.90825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53573e+03    1.03367e+05    2.79098e+05   -1.71037e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19517e+04   -1.72617e+06    3.48185e+05   -1.37799e+06   -1.11627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.09887e+02   -2.28021e-01    3.77500e-06

           Step           Time
       41255000    82510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61463e+03    1.82476e+04    1.24815e+04    1.09483e+03   -2.84344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53791e+03    1.04171e+05    2.79683e+05   -1.71467e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19660e+04   -1.73096e+06    3.46691e+05   -1.38426e+06   -1.11620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11142e+02   -2.10943e+02   -3.39987e+01    3.45571e-06

           Step           Time
       41260000    82520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28936e+03    1.84182e+04    1.22554e+04    1.15294e+03   -2.76661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56590e+03    1.04317e+05    2.78994e+05   -1.71672e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18738e+04   -1.73037e+06    3.49386e+05   -1.38099e+06   -1.11619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11447e+02    8.17955e+01    3.59893e-06

           Step           Time
       41265000    82530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47952e+03    1.84980e+04    1.24866e+04    1.08044e+03   -2.93722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38839e+03    1.04183e+05    2.80060e+05   -1.72329e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19804e+04   -1.73112e+06    3.49163e+05   -1.38195e+06   -1.11618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.13067e+02    1.47653e+02    3.52113e-06

           Step           Time
       41270000    82540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66974e+03    1.86991e+04    1.24955e+04    1.17583e+03   -2.87665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40072e+03    1.03822e+05    2.77352e+05   -1.71631e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22127e+04   -1.72922e+06    3.49869e+05   -1.37935e+06   -1.11616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11347e+02   -7.14621e+01    3.54167e-06

           Step           Time
       41275000    82550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59294e+03    1.84191e+04    1.23915e+04    1.14056e+03   -2.97405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53887e+03    1.03871e+05    2.79336e+05   -1.71355e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21521e+04   -1.72901e+06    3.48918e+05   -1.38010e+06   -1.11610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10669e+02    2.26548e+01    3.67055e-06

           Step           Time
       41280000    82560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40542e+03    1.82977e+04    1.24716e+04    1.09987e+03   -2.88552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53973e+03    1.04455e+05    2.81711e+05   -1.71915e+04   -2.15319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21085e+04   -1.73118e+06    3.50042e+05   -1.38114e+06   -1.11608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14149e+02   -2.12046e+02    1.00700e+02    3.44129e-06

           Step           Time
       41285000    82570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74054e+03    1.81450e+04    1.22878e+04    1.15158e+03   -2.85117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46422e+03    1.04523e+05    2.78229e+05   -1.71573e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.73115e+06    3.48608e+05   -1.38254e+06   -1.11608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11204e+02   -1.05531e+02    3.57634e-06

           Step           Time
       41290000    82580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37356e+03    1.84480e+04    1.24055e+04    1.10835e+03   -2.95956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54866e+03    1.04080e+05    2.77193e+05   -1.71349e+04   -2.14466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20453e+04   -1.72755e+06    3.47217e+05   -1.38033e+06   -1.11602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.10653e+02   -7.03304e+01    3.39318e-06

           Step           Time
       41295000    82590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61525e+03    1.82836e+04    1.24550e+04    1.11173e+03   -2.98938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59013e+03    1.04524e+05    2.77868e+05   -1.71374e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20658e+04   -1.72956e+06    3.47724e+05   -1.38183e+06   -1.11595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.10715e+02   -8.93711e+01    3.41713e-06

           Step           Time
       41300000    82600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53779e+03    1.84608e+04    1.25589e+04    1.09246e+03   -2.93994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49194e+03    1.04152e+05    2.80076e+05   -1.71397e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22865e+04   -1.73002e+06    3.48447e+05   -1.38157e+06   -1.11595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10772e+02    2.01066e+01    3.53284e-06

           Step           Time
       41305000    82610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46395e+03    1.84879e+04    1.24346e+04    1.06972e+03   -2.85985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51421e+03    1.04693e+05    2.78910e+05   -1.71784e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21025e+04   -1.72806e+06    3.49949e+05   -1.37811e+06   -1.11595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14065e+02   -2.11723e+02    7.22314e+01    3.38524e-06

           Step           Time
       41310000    82620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55949e+03    1.84739e+04    1.24172e+04    1.09258e+03   -2.89757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56747e+03    1.04354e+05    2.78880e+05   -1.71297e+04   -2.14706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22037e+04   -1.72753e+06    3.49279e+05   -1.37825e+06   -1.11594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.10525e+02    2.38131e+01    3.54236e-06

           Step           Time
       41315000    82630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50903e+03    1.83473e+04    1.22803e+04    1.04731e+03   -2.96716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51563e+03    1.04333e+05    2.77006e+05   -1.71200e+04   -2.14573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21632e+04   -1.72862e+06    3.50424e+05   -1.37819e+06   -1.11595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14492e+02   -2.10287e+02   -1.19352e+02    3.54992e-06

           Step           Time
       41320000    82640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63954e+03    1.82197e+04    1.24147e+04    1.13472e+03   -2.91861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44374e+03    1.04049e+05    2.79628e+05   -1.71522e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22497e+04   -1.73181e+06    3.48517e+05   -1.38329e+06   -1.11587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11080e+02   -3.95890e+01    3.57273e-06

           Step           Time
       41325000    82650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49327e+03    1.81583e+04    1.23511e+04    1.07538e+03   -2.81802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42408e+03    1.03886e+05    2.80995e+05   -1.71585e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.73123e+06    3.47835e+05   -1.38339e+06   -1.11583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12168e+02   -2.11233e+02    9.86757e+01    3.65623e-06

           Step           Time
       41330000    82660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39143e+03    1.83325e+04    1.23105e+04    1.16162e+03   -2.72224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44415e+03    1.04242e+05    2.78038e+05   -1.71221e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19502e+04   -1.72992e+06    3.49664e+05   -1.38026e+06   -1.11579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.10340e+02   -9.40187e+01    3.64378e-06

           Step           Time
       41335000    82670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28254e+03    1.85325e+04    1.24423e+04    1.12161e+03   -2.92056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51859e+03    1.04423e+05    2.78617e+05   -1.71797e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20024e+04   -1.73068e+06    3.47956e+05   -1.38272e+06   -1.11575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.11754e+02    3.47992e+01    3.45906e-06

           Step           Time
       41340000    82680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68220e+03    1.85268e+04    1.22900e+04    1.08814e+03   -2.89866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54347e+03    1.04034e+05    2.78372e+05   -1.71300e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19406e+04   -1.72764e+06    3.49181e+05   -1.37846e+06   -1.11571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.10534e+02    1.61025e+01    3.51221e-06

           Step           Time
       41345000    82690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46894e+03    1.79997e+04    1.25685e+04    1.11309e+03   -2.93331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47893e+03    1.04488e+05    2.81320e+05   -1.71802e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.72994e+06    3.47923e+05   -1.38202e+06   -1.11569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.11767e+02    7.53291e+01    3.58404e-06

           Step           Time
       41350000    82700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69508e+03    1.82720e+04    1.25145e+04    1.14700e+03   -3.02935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38503e+03    1.03850e+05    2.76640e+05   -1.71602e+04   -2.14487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19509e+04   -1.72861e+06    3.49854e+05   -1.37875e+06   -1.11569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.11276e+02   -6.56021e+01    3.49754e-06

           Step           Time
       41355000    82710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47208e+03    1.82073e+04    1.23962e+04    1.05094e+03   -2.79081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54210e+03    1.04726e+05    2.81958e+05   -1.71696e+04   -2.15289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20985e+04   -1.73040e+06    3.47364e+05   -1.38304e+06   -1.11564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11745e+02   -2.11506e+02    1.13128e+02    3.39427e-06

           Step           Time
       41360000    82720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74298e+03    1.83160e+04    1.24944e+04    1.04048e+03   -2.92322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42705e+03    1.03948e+05    2.81781e+05   -1.71784e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21199e+04   -1.72971e+06    3.48802e+05   -1.38090e+06   -1.11562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11724e+02    6.55890e+01    3.56663e-06

           Step           Time
       41365000    82730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63194e+03    1.84621e+04    1.25634e+04    1.11451e+03   -2.92442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41406e+03    1.04235e+05    2.81385e+05   -1.71343e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21938e+04   -1.72767e+06    3.50305e+05   -1.37737e+06   -1.11560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14385e+02   -2.10640e+02    4.57249e+01    3.45320e-06

           Step           Time
       41370000    82740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81751e+03    1.86550e+04    1.25142e+04    1.09457e+03   -2.99114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46640e+03    1.03526e+05    2.80597e+05   -1.71621e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22360e+04   -1.72756e+06    3.50591e+05   -1.37697e+06   -1.11556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14642e+02   -2.11321e+02    4.59933e+01    3.70945e-06

           Step           Time
       41375000    82750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82135e+03    1.84897e+04    1.25279e+04    1.06204e+03   -2.98741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41211e+03    1.03936e+05    2.79433e+05   -1.71803e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20934e+04   -1.72932e+06    3.47756e+05   -1.38156e+06   -1.11551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.11769e+02   -2.97104e+01    3.51517e-06

           Step           Time
       41380000    82760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62244e+03    1.82671e+04    1.23790e+04    1.09030e+03   -2.94240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45481e+03    1.04365e+05    2.79858e+05   -1.71501e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20472e+04   -1.72942e+06    3.47570e+05   -1.38185e+06   -1.11548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11931e+02   -2.11028e+02   -1.42498e+01    3.56300e-06

           Step           Time
       41385000    82770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55391e+03    1.82793e+04    1.22306e+04    1.10103e+03   -2.83405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50519e+03    1.04468e+05    2.81195e+05   -1.72210e+04   -2.15267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20075e+04   -1.73138e+06    3.49349e+05   -1.38204e+06   -1.11547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.12774e+02    1.14044e+02    3.59769e-06

           Step           Time
       41390000    82780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59300e+03    1.82615e+04    1.24149e+04    1.10871e+03   -2.92202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43301e+03    1.04085e+05    2.79622e+05   -1.71637e+04   -2.15075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20675e+04   -1.73125e+06    3.47235e+05   -1.38401e+06   -1.11543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11630e+02   -2.11362e+02   -2.63409e+01    3.53988e-06

           Step           Time
       41395000    82790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61753e+03    1.82162e+04    1.24211e+04    1.11940e+03   -2.86707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45752e+03    1.04570e+05    2.79219e+05   -1.71690e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20545e+04   -1.72804e+06    3.48473e+05   -1.37957e+06   -1.11543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.11493e+02    3.69373e+01    3.67337e-06

           Step           Time
       41400000    82800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56500e+03    1.83340e+04    1.22987e+04    1.07859e+03   -2.94799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54047e+03    1.04280e+05    2.80487e+05   -1.71533e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20146e+04   -1.73031e+06    3.48570e+05   -1.38174e+06   -1.11540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11106e+02    6.53480e+01    3.53545e-06

           Step           Time
       41405000    82810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53417e+03    1.80828e+04    1.25510e+04    1.05885e+03   -2.92487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40095e+03    1.03924e+05    2.79094e+05   -1.71717e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20407e+04   -1.73016e+06    3.48423e+05   -1.38174e+06   -1.11542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.11559e+02   -3.01178e+01    3.66626e-06

           Step           Time
       41410000    82820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65444e+03    1.87241e+04    1.23254e+04    1.15761e+03   -2.89482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38541e+03    1.03771e+05    2.78173e+05   -1.71534e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20960e+04   -1.72856e+06    3.49253e+05   -1.37931e+06   -1.11532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11108e+02   -8.47325e+01    3.63143e-06

           Step           Time
       41415000    82830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54681e+03    1.82485e+04    1.25926e+04    1.06307e+03   -2.87892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45834e+03    1.04636e+05    2.80085e+05   -1.71294e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19501e+04   -1.72860e+06    3.49013e+05   -1.37959e+06   -1.11532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.10518e+02   -5.98846e+00    3.71760e-06

           Step           Time
       41420000    82840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60845e+03    1.82920e+04    1.22960e+04    1.03071e+03   -2.90561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48597e+03    1.04503e+05    2.78756e+05   -1.71754e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21073e+04   -1.72876e+06    3.48271e+05   -1.38049e+06   -1.11525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.11650e+02    5.29952e+01    3.57108e-06

           Step           Time
       41425000    82850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56619e+03    1.83142e+04    1.24343e+04    1.14012e+03   -2.88027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55230e+03    1.03992e+05    2.81340e+05   -1.71492e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18235e+04   -1.73045e+06    3.49336e+05   -1.38111e+06   -1.11520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.11005e+02    8.43196e+01    3.63116e-06

           Step           Time
       41430000    82860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68680e+03    1.79084e+04    1.23441e+04    1.08302e+03   -2.89849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48281e+03    1.04193e+05    2.77262e+05   -1.71634e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20012e+04   -1.72974e+06    3.49920e+05   -1.37982e+06   -1.11526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14039e+02   -2.11354e+02   -1.00377e+02    3.61448e-06

           Step           Time
       41435000    82870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47863e+03    1.82689e+04    1.25564e+04    1.09041e+03   -2.88627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54698e+03    1.04210e+05    2.78619e+05   -1.71829e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.72962e+06    3.49391e+05   -1.38023e+06   -1.11518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11834e+02    7.67101e+01    3.62315e-06

           Step           Time
       41440000    82880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40568e+03    1.84835e+04    1.27919e+04    1.16481e+03   -2.99391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55820e+03    1.03561e+05    2.79191e+05   -1.71388e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20875e+04   -1.72796e+06    3.47208e+05   -1.38075e+06   -1.11512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11605e+02   -2.10750e+02    3.59360e+01    3.52350e-06

           Step           Time
       41445000    82890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56664e+03    1.84923e+04    1.25227e+04    1.12610e+03   -2.86959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48533e+03    1.04087e+05    2.80370e+05   -1.71185e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20211e+04   -1.73010e+06    3.50158e+05   -1.37994e+06   -1.11511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14254e+02   -2.10250e+02    2.45324e+01    3.63898e-06

           Step           Time
       41450000    82900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45220e+03    1.79118e+04    1.24522e+04    1.09979e+03   -2.80388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41794e+03    1.04224e+05    2.82548e+05   -1.71630e+04   -2.15358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19143e+04   -1.73153e+06    3.48136e+05   -1.38340e+06   -1.11505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.11345e+02    1.06030e+02    3.48455e-06

           Step           Time
       41455000    82910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76025e+03    1.81664e+04    1.23360e+04    1.05695e+03   -2.92685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49765e+03    1.03793e+05    2.78052e+05   -1.71483e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20049e+04   -1.73068e+06    3.50096e+05   -1.38058e+06   -1.11505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14198e+02   -2.10982e+02   -1.25873e+02    3.61084e-06

           Step           Time
       41460000    82920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31741e+03    1.85421e+04    1.25639e+04    1.09192e+03   -2.99236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50790e+03    1.03692e+05    2.77418e+05   -1.72019e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20912e+04   -1.73124e+06    3.49599e+05   -1.38165e+06   -1.11500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.12301e+02   -3.94208e+01    3.53186e-06

           Step           Time
       41465000    82930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50340e+03    1.82979e+04    1.24844e+04    1.11394e+03   -3.07180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57913e+03    1.04307e+05    2.79046e+05   -1.71767e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21338e+04   -1.73088e+06    3.49975e+05   -1.38090e+06   -1.11498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11680e+02   -3.90346e+00    3.61005e-06

           Step           Time
       41470000    82940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38075e+03    1.83308e+04    1.25266e+04    1.07569e+03   -3.05361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53506e+03    1.04391e+05    2.79887e+05   -1.72200e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20507e+04   -1.73195e+06    3.48962e+05   -1.38299e+06   -1.11492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.12748e+02    7.79115e+01    3.56723e-06

           Step           Time
       41475000    82950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40102e+03    1.85145e+04    1.26126e+04    1.14974e+03   -2.95590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44051e+03    1.03761e+05    2.78608e+05   -1.71912e+04   -2.14737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21934e+04   -1.72883e+06    3.47549e+05   -1.38129e+06   -1.11490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.12039e+02    8.91141e+00    3.80834e-06

           Step           Time
       41480000    82960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56012e+03    1.85473e+04    1.24357e+04    1.12404e+03   -3.01808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50611e+03    1.03984e+05    2.81208e+05   -1.71887e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21173e+04   -1.72981e+06    3.50038e+05   -1.37977e+06   -1.11488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14146e+02   -2.11978e+02    1.47828e+02    3.45137e-06

           Step           Time
       41485000    82970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61905e+03    1.86207e+04    1.25690e+04    1.06166e+03   -3.04703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47551e+03    1.04066e+05    2.79399e+05   -1.71506e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21220e+04   -1.72770e+06    3.50219e+05   -1.37748e+06   -1.11484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14308e+02   -2.11040e+02   -1.15918e+01    3.48064e-06

           Step           Time
       41490000    82980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50297e+03    1.83626e+04    1.24542e+04    1.13987e+03   -2.96071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38969e+03    1.04359e+05    2.78654e+05   -1.71509e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22265e+04   -1.72897e+06    3.48112e+05   -1.38086e+06   -1.11483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.11047e+02    4.90753e+00    3.49105e-06

           Step           Time
       41495000    82990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50226e+03    1.81138e+04    1.24229e+04    9.65761e+02   -2.92440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54370e+03    1.04177e+05    2.78209e+05   -1.72028e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21414e+04   -1.73265e+06    3.46991e+05   -1.38566e+06   -1.11478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11411e+02   -2.12325e+02    7.68293e+00    3.39619e-06

           Step           Time
       41500000    83000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63353e+03    1.83971e+04    1.25273e+04    1.11514e+03   -2.90179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55093e+03    1.04130e+05    2.80519e+05   -1.71564e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21057e+04   -1.72706e+06    3.47607e+05   -1.37946e+06   -1.11474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.11181e+02    7.76307e+01    3.62005e-06

           Step           Time
       41505000    83010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76168e+03    1.85375e+04    1.24852e+04    1.06642e+03   -2.96111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47648e+03    1.03539e+05    2.76327e+05   -1.71198e+04   -2.14413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21699e+04   -1.72785e+06    3.47204e+05   -1.38064e+06   -1.11469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11602e+02   -2.10284e+02   -1.34616e+02    3.43933e-06

           Step           Time
       41510000    83020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56955e+03    1.85955e+04    1.25098e+04    1.08129e+03   -2.95140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51044e+03    1.04124e+05    2.79417e+05   -1.71655e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21824e+04   -1.72829e+06    3.49603e+05   -1.37868e+06   -1.11467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13755e+02   -2.11405e+02    3.69522e+01    3.45392e-06

           Step           Time
       41515000    83030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68421e+03    1.78934e+04    1.25115e+04    1.03910e+03   -2.95104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42890e+03    1.04113e+05    2.76936e+05   -1.71314e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20067e+04   -1.73091e+06    3.50415e+05   -1.38050e+06   -1.11468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14484e+02   -2.10567e+02   -1.77338e+02    3.46812e-06

           Step           Time
       41520000    83040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87535e+03    1.83853e+04    1.24340e+04    1.03946e+03   -3.15620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51761e+03    1.03953e+05    2.78836e+05   -1.71722e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19785e+04   -1.73063e+06    3.47323e+05   -1.38330e+06   -1.11458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11709e+02   -2.11571e+02   -5.39972e+01    3.38668e-06

           Step           Time
       41525000    83050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34356e+03    1.88322e+04    1.26332e+04    1.07156e+03   -3.02283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56495e+03    1.03796e+05    2.78489e+05   -1.71760e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21184e+04   -1.72995e+06    3.49255e+05   -1.38069e+06   -1.11460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.11664e+02    2.40744e+01    3.49356e-06

           Step           Time
       41530000    83060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52248e+03    1.84647e+04    1.22357e+04    1.07427e+03   -2.94394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51047e+03    1.04287e+05    2.79272e+05   -1.71745e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20494e+04   -1.73071e+06    3.50126e+05   -1.38058e+06   -1.11459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14224e+02   -2.11627e+02   -1.47995e+01    3.57376e-06

           Step           Time
       41535000    83070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51700e+03    1.85764e+04    1.23770e+04    1.01759e+03   -2.95643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29152e+03    1.04027e+05    2.79454e+05   -1.71610e+04   -2.15174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23893e+04   -1.73221e+06    3.46131e+05   -1.38608e+06   -1.11451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.11295e+02   -5.98063e+01    3.52835e-06

           Step           Time
       41540000    83080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42380e+03    1.84591e+04    1.23588e+04    1.12505e+03   -3.04101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46378e+03    1.04085e+05    2.81594e+05   -1.71476e+04   -2.15368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22322e+04   -1.73213e+06    3.47599e+05   -1.38453e+06   -1.11447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11957e+02   -2.10965e+02    6.90793e+01    3.49668e-06

           Step           Time
       41545000    83090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53237e+03    1.83743e+04    1.23230e+04    1.06932e+03   -2.84523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54616e+03    1.04006e+05    2.78153e+05   -1.71514e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20403e+04   -1.73115e+06    3.49751e+05   -1.38140e+06   -1.11452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13888e+02   -2.11059e+02   -3.62990e+01    3.43761e-06

           Step           Time
       41550000    83100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43353e+03    1.83521e+04    1.23958e+04    1.14003e+03   -2.90198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62595e+03    1.04324e+05    2.78250e+05   -1.71270e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22257e+04   -1.72646e+06    3.48315e+05   -1.37815e+06   -1.11444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10460e+02   -6.19143e+01    3.57918e-06

           Step           Time
       41555000    83110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47100e+03    1.81831e+04    1.25849e+04    1.15857e+03   -2.87821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51500e+03    1.04371e+05    2.77807e+05   -1.71306e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21268e+04   -1.72855e+06    3.48839e+05   -1.37972e+06   -1.11441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10547e+02   -1.13953e+01    3.42298e-06

           Step           Time
       41560000    83120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69515e+03    1.78287e+04    1.22653e+04    1.05463e+03   -2.86620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55475e+03    1.04178e+05    2.78672e+05   -1.71505e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21297e+04   -1.72979e+06    3.47803e+05   -1.38199e+06   -1.11437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11038e+02   -3.18082e+01    3.50127e-06

           Step           Time
       41565000    83130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47874e+03    1.80251e+04    1.23384e+04    1.06061e+03   -2.99997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49517e+03    1.04634e+05    2.80020e+05   -1.71368e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19831e+04   -1.72866e+06    3.47488e+05   -1.38117e+06   -1.11435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11857e+02   -2.10700e+02    2.23176e+01    3.46336e-06

           Step           Time
       41570000    83140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59267e+03    1.79339e+04    1.23226e+04    1.07534e+03   -2.95941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42904e+03    1.04781e+05    2.78769e+05   -1.71962e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20595e+04   -1.73225e+06    3.47213e+05   -1.38504e+06   -1.11435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11610e+02   -2.12163e+02   -2.74107e+01    3.68244e-06

           Step           Time
       41575000    83150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65106e+03    1.80769e+04    1.24195e+04    1.10236e+03   -2.96553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58906e+03    1.05039e+05    2.79989e+05   -1.71854e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20574e+04   -1.72978e+06    3.49525e+05   -1.38026e+06   -1.11431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11894e+02    9.20545e+01    3.56921e-06

           Step           Time
       41580000    83160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58965e+03    1.79690e+04    1.21743e+04    1.03518e+03   -2.95720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52152e+03    1.04349e+05    2.80878e+05   -1.71803e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20259e+04   -1.73020e+06    3.48945e+05   -1.38126e+06   -1.11426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11770e+02    8.99882e+01    3.58868e-06

           Step           Time
       41585000    83170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72942e+03    1.83475e+04    1.24594e+04    1.08406e+03   -3.05510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50633e+03    1.04690e+05    2.78409e+05   -1.71729e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21605e+04   -1.72897e+06    3.49752e+05   -1.37922e+06   -1.11426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.11589e+02    1.50665e+01    3.49623e-06

           Step           Time
       41590000    83180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15652e+03    1.83875e+04    1.24452e+04    1.09798e+03   -2.88047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45348e+03    1.04191e+05    2.78380e+05   -1.71325e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18187e+04   -1.73252e+06    3.47914e+05   -1.38461e+06   -1.11421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.10596e+02   -1.15443e+02    3.51052e-06

           Step           Time
       41595000    83190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41223e+03    1.82718e+04    1.25805e+04    1.15905e+03   -3.00549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57303e+03    1.04113e+05    2.76489e+05   -1.71349e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.72919e+06    3.49148e+05   -1.38005e+06   -1.11421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.10654e+02   -9.15180e+01    3.70183e-06

           Step           Time
       41600000    83200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57907e+03    1.82689e+04    1.24893e+04    1.03013e+03   -2.93755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44357e+03    1.04226e+05    2.79241e+05   -1.71844e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21257e+04   -1.73191e+06    3.48412e+05   -1.38350e+06   -1.11418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11870e+02   -5.07660e+01    3.49245e-06

           Step           Time
       41605000    83210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57170e+03    1.83402e+04    1.24908e+04    1.01494e+03   -2.92425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50891e+03    1.04161e+05    2.80038e+05   -1.72069e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19091e+04   -1.73119e+06    3.49562e+05   -1.38163e+06   -1.11415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.12426e+02    6.61419e+01    3.59285e-06

           Step           Time
       41610000    83220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50468e+03    1.84865e+04    1.25706e+04    1.11873e+03   -2.99650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62197e+03    1.03665e+05    2.77903e+05   -1.71544e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22448e+04   -1.72701e+06    3.49213e+05   -1.37780e+06   -1.11409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.11133e+02    4.21290e+01    3.63461e-06

           Step           Time
       41615000    83230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60762e+03    1.83985e+04    1.23823e+04    1.10853e+03   -2.92521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54765e+03    1.03804e+05    2.80257e+05   -1.71443e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22440e+04   -1.72904e+06    3.47265e+05   -1.38177e+06   -1.11403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11657e+02   -2.10884e+02    4.47313e+01    3.61826e-06

           Step           Time
       41620000    83240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50355e+03    1.81503e+04    1.23953e+04    1.07812e+03   -2.99834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43264e+03    1.03868e+05    2.79567e+05   -1.71507e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23062e+04   -1.73045e+06    3.47982e+05   -1.38247e+06   -1.11405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11041e+02   -5.82737e+01    3.50878e-06

           Step           Time
       41625000    83250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53957e+03    1.82437e+04    1.25085e+04    1.15571e+03   -2.96418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57204e+03    1.04011e+05    2.81359e+05   -1.71312e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19522e+04   -1.73070e+06    3.49206e+05   -1.38149e+06   -1.11400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.10562e+02    3.46791e+01    3.65776e-06

           Step           Time
       41630000    83260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56041e+03    1.83924e+04    1.24749e+04    1.06992e+03   -2.95469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.73682e+03    1.03856e+05    2.75869e+05   -1.71299e+04   -2.14433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21137e+04   -1.72834e+06    3.49563e+05   -1.37878e+06   -1.11397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.10532e+02   -5.29778e+01    3.56691e-06

           Step           Time
       41635000    83270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68192e+03    1.83613e+04    1.24703e+04    1.03987e+03   -2.93895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44859e+03    1.03992e+05    2.77832e+05   -1.71505e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22486e+04   -1.72810e+06    3.47417e+05   -1.38069e+06   -1.11397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11793e+02   -2.11037e+02   -7.71286e+01    3.55083e-06

           Step           Time
       41640000    83280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57115e+03    1.83992e+04    1.23192e+04    1.06266e+03   -2.94530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59910e+03    1.03800e+05    2.77982e+05   -1.71216e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19577e+04   -1.72971e+06    3.49065e+05   -1.38065e+06   -1.11389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10328e+02   -6.11453e+01    3.64830e-06

           Step           Time
       41645000    83290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54037e+03    1.81691e+04    1.24991e+04    1.11898e+03   -2.91919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53073e+03    1.04014e+05    2.80748e+05   -1.72084e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19991e+04   -1.73194e+06    3.48923e+05   -1.38301e+06   -1.11385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.12462e+02    5.60142e+01    3.44793e-06

           Step           Time
       41650000    83300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54191e+03    1.83188e+04    1.24402e+04    1.12117e+03   -2.98793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47182e+03    1.04035e+05    2.81007e+05   -1.71549e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22780e+04   -1.72884e+06    3.48603e+05   -1.38024e+06   -1.11386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11146e+02    5.87587e+01    3.63786e-06

           Step           Time
       41655000    83310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26501e+03    1.85522e+04    1.24664e+04    1.05548e+03   -2.89322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56809e+03    1.04174e+05    2.82445e+05   -1.71951e+04   -2.15331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20572e+04   -1.73081e+06    3.50130e+05   -1.38068e+06   -1.11383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14228e+02   -2.12134e+02    2.43855e+02    3.62790e-06

           Step           Time
       41660000    83320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49966e+03    1.80981e+04    1.24576e+04    1.13481e+03   -3.02687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53542e+03    1.04010e+05    2.82354e+05   -1.71872e+04   -2.15380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21007e+04   -1.73183e+06    3.48532e+05   -1.38329e+06   -1.11375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.11941e+02    1.53287e+02    3.52803e-06

           Step           Time
       41665000    83330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42555e+03    1.83204e+04    1.25689e+04    1.10163e+03   -2.98843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47642e+03    1.03989e+05    2.80959e+05   -1.72060e+04   -2.15139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20769e+04   -1.73067e+06    3.49844e+05   -1.38082e+06   -1.11371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13971e+02   -2.12404e+02    1.19235e+02    3.50245e-06

           Step           Time
       41670000    83340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67823e+03    1.83106e+04    1.23793e+04    1.02013e+03   -2.93427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50525e+03    1.03853e+05    2.80496e+05   -1.71652e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.73002e+06    3.49742e+05   -1.38028e+06   -1.11371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.11399e+02    5.73013e+01    3.39115e-06

           Step           Time
       41675000    83350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66346e+03    1.81169e+04    1.22686e+04    1.08981e+03   -2.91868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52667e+03    1.03430e+05    2.78238e+05   -1.71606e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18649e+04   -1.73225e+06    3.48911e+05   -1.38334e+06   -1.11370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.11285e+02   -1.36918e+02    3.50439e-06

           Step           Time
       41680000    83360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69749e+03    1.84073e+04    1.26730e+04    1.18004e+03   -2.97721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52910e+03    1.03581e+05    2.78467e+05   -1.71617e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21489e+04   -1.72873e+06    3.49397e+05   -1.37933e+06   -1.11361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11312e+02   -7.02106e+00    3.57926e-06

           Step           Time
       41685000    83370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55182e+03    1.84957e+04    1.24051e+04    1.10479e+03   -2.94786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36048e+03    1.03342e+05    2.79251e+05   -1.71514e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21438e+04   -1.72921e+06    3.48237e+05   -1.38097e+06   -1.11359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.11059e+02   -2.22414e+01    3.58631e-06

           Step           Time
       41690000    83380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64424e+03    1.82433e+04    1.25199e+04    1.10844e+03   -2.97858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49345e+03    1.04066e+05    2.78650e+05   -1.71881e+04   -2.14739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21245e+04   -1.72870e+06    3.48838e+05   -1.37986e+06   -1.11354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11962e+02    4.53232e+01    3.57298e-06

           Step           Time
       41695000    83390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58327e+03    1.84383e+04    1.25052e+04    1.03985e+03   -2.93901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46200e+03    1.04477e+05    2.77768e+05   -1.71455e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21762e+04   -1.72865e+06    3.47723e+05   -1.38093e+06   -1.11356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.10915e+02   -2.55435e+01    3.72607e-06

           Step           Time
       41700000    83400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70684e+03    1.81342e+04    1.24134e+04    1.03493e+03   -2.95198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41886e+03    1.03875e+05    2.74660e+05   -1.71376e+04   -2.14560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20311e+04   -1.73142e+06    3.48266e+05   -1.38315e+06   -1.11353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.10719e+02   -2.27790e+02    3.58562e-06

           Step           Time
       41705000    83410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59379e+03    1.85936e+04    1.24242e+04    1.08621e+03   -2.97705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41927e+03    1.04570e+05    2.77414e+05   -1.71719e+04   -2.14662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22380e+04   -1.72843e+06    3.48114e+05   -1.38032e+06   -1.11350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11562e+02   -5.02321e+01    3.61319e-06

           Step           Time
       41710000    83420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67758e+03    1.84258e+04    1.25324e+04    1.11623e+03   -3.04303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36965e+03    1.03836e+05    2.80373e+05   -1.71452e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23296e+04   -1.72713e+06    3.48558e+05   -1.37857e+06   -1.11348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10907e+02    1.99433e+01    3.63419e-06

           Step           Time
       41715000    83430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31375e+03    1.84845e+04    1.23673e+04    1.14970e+03   -3.03968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52984e+03    1.04231e+05    2.80497e+05   -1.71916e+04   -2.15230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20827e+04   -1.73188e+06    3.47989e+05   -1.38389e+06   -1.11346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.12049e+02    8.71267e+01    3.62594e-06

           Step           Time
       41720000    83440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70997e+03    1.82592e+04    1.25643e+04    1.14767e+03   -2.96334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48517e+03    1.03406e+05    2.77864e+05   -1.71634e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20842e+04   -1.72958e+06    3.50103e+05   -1.37948e+06   -1.11346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14204e+02   -2.11355e+02   -9.27036e+01    3.52965e-06

           Step           Time
       41725000    83450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62375e+03    1.82304e+04    1.25052e+04    1.06152e+03   -2.99725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47058e+03    1.04103e+05    2.76733e+05   -1.71417e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20975e+04   -1.72996e+06    3.47682e+05   -1.38228e+06   -1.11338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.10821e+02   -1.20203e+02    3.47755e-06

           Step           Time
       41730000    83460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58162e+03    1.86192e+04    1.24668e+04    1.11788e+03   -2.94053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50870e+03    1.04226e+05    2.79527e+05   -1.71385e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23521e+04   -1.72927e+06    3.50279e+05   -1.37899e+06   -1.11328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14362e+02   -2.10742e+02    1.41580e+01    3.50529e-06

           Step           Time
       41735000    83470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41143e+03    1.82718e+04    1.24121e+04    1.00293e+03   -2.92202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55999e+03    1.04021e+05    2.78436e+05   -1.71388e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22727e+04   -1.72844e+06    3.48402e+05   -1.38004e+06   -1.11330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10750e+02   -1.69034e+01    3.54049e-06

           Step           Time
       41740000    83480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29787e+03    1.84608e+04    1.23899e+04    1.09317e+03   -3.00298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47766e+03    1.03988e+05    2.79352e+05   -1.71975e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19814e+04   -1.73237e+06    3.48956e+05   -1.38342e+06   -1.11327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.12193e+02    4.56857e+01    3.41929e-06

           Step           Time
       41745000    83490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68770e+03    1.83178e+04    1.25411e+04    1.14807e+03   -2.99319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60474e+03    1.03821e+05    2.79019e+05   -1.71187e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20466e+04   -1.72892e+06    3.48604e+05   -1.38032e+06   -1.11321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.10255e+02    2.95817e+01    3.80878e-06

           Step           Time
       41750000    83500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51905e+03    1.82543e+04    1.24932e+04    1.14493e+03   -3.07895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43959e+03    1.04589e+05    2.79493e+05   -1.71526e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19570e+04   -1.72932e+06    3.48872e+05   -1.38045e+06   -1.11322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11089e+02   -1.20846e+01    3.61227e-06

           Step           Time
       41755000    83510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70527e+03    1.85913e+04    1.25009e+04    1.13898e+03   -3.04258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42592e+03    1.03673e+05    2.78611e+05   -1.71341e+04   -2.14635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20929e+04   -1.72779e+06    3.48609e+05   -1.37918e+06   -1.11318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10633e+02   -5.46911e+01    3.73804e-06

           Step           Time
       41760000    83520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45056e+03    1.85332e+04    1.25732e+04    1.12364e+03   -3.11493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48285e+03    1.04208e+05    2.78091e+05   -1.71819e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22740e+04   -1.72941e+06    3.47530e+05   -1.38188e+06   -1.11312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11894e+02   -2.11809e+02   -3.10392e+01    3.44323e-06

           Step           Time
       41765000    83530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51099e+03    1.81646e+04    1.26666e+04    1.15243e+03   -3.07089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50633e+03    1.04253e+05    2.79216e+05   -1.71936e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18909e+04   -1.73252e+06    3.48255e+05   -1.38426e+06   -1.11311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.12099e+02   -4.02166e+01    3.57384e-06

           Step           Time
       41770000    83540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58400e+03    1.83804e+04    1.23399e+04    1.15352e+03   -2.95522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46426e+03    1.04172e+05    2.79168e+05   -1.71805e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20787e+04   -1.72961e+06    3.48691e+05   -1.38092e+06   -1.11305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11774e+02    5.32982e+01    3.75188e-06

           Step           Time
       41775000    83550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48938e+03    1.83645e+04    1.24086e+04    1.07977e+03   -2.96217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42070e+03    1.03761e+05    2.81857e+05   -1.71609e+04   -2.15338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20447e+04   -1.73208e+06    3.47682e+05   -1.38439e+06   -1.11303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.11292e+02    6.27929e+01    3.44129e-06

           Step           Time
       41780000    83560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53297e+03    1.81708e+04    1.25553e+04    1.13582e+03   -3.00808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49464e+03    1.03349e+05    2.77517e+05   -1.71370e+04   -2.14428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20631e+04   -1.72761e+06    3.47494e+05   -1.38011e+06   -1.11304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11862e+02   -2.10705e+02   -1.93173e+01    3.56461e-06

           Step           Time
       41785000    83570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84163e+03    1.79694e+04    1.25565e+04    1.15104e+03   -3.08295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42668e+03    1.03705e+05    2.77321e+05   -1.71263e+04   -2.14414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.72725e+06    3.47288e+05   -1.37996e+06   -1.11301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11678e+02   -2.10441e+02   -1.13078e+02    3.36365e-06

           Step           Time
       41790000    83580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87340e+03    1.83517e+04    1.24689e+04    1.19188e+03   -2.98364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61918e+03    1.04097e+05    2.75892e+05   -1.71499e+04   -2.14369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21442e+04   -1.72719e+06    3.50325e+05   -1.37686e+06   -1.11296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14403e+02   -2.11022e+02   -1.40031e+02    3.65459e-06

           Step           Time
       41795000    83590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61009e+03    1.86867e+04    1.25537e+04    1.20669e+03   -2.99960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57178e+03    1.03484e+05    2.78436e+05   -1.71495e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20164e+04   -1.72657e+06    3.49038e+05   -1.37754e+06   -1.11292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.11013e+02    2.53577e+01    3.64592e-06

           Step           Time
       41800000    83600.00000

Writing checkpoint, step 41800000 at Thu Dec 14 06:59:24 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54295e+03    1.82015e+04    1.25649e+04    1.12194e+03   -3.03855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44215e+03    1.03508e+05    2.80097e+05   -1.71929e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19794e+04   -1.73260e+06    3.48074e+05   -1.38453e+06   -1.11290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.12079e+02    5.37958e+01    3.38113e-06

           Step           Time
       41805000    83610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68935e+03    1.82677e+04    1.25544e+04    1.09076e+03   -3.01579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50584e+03    1.03830e+05    2.79643e+05   -1.71828e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20545e+04   -1.72847e+06    3.49282e+05   -1.37919e+06   -1.11287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.11832e+02    6.94382e+01    3.48508e-06

           Step           Time
       41810000    83620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40319e+03    1.82872e+04    1.24629e+04    1.09137e+03   -3.09021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63380e+03    1.04001e+05    2.78166e+05   -1.72019e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19195e+04   -1.73182e+06    3.48168e+05   -1.38365e+06   -1.11286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.12302e+02    5.26252e+01    3.59903e-06

           Step           Time
       41815000    83630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49708e+03    1.85328e+04    1.24002e+04    1.05860e+03   -2.99826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47562e+03    1.03742e+05    2.78047e+05   -1.71627e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20584e+04   -1.73006e+06    3.48631e+05   -1.38143e+06   -1.11283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11336e+02    1.57301e+00    3.51934e-06

           Step           Time
       41820000    83640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38163e+03    1.79995e+04    1.25648e+04    1.07077e+03   -3.10564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47692e+03    1.03861e+05    2.79694e+05   -1.71455e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20322e+04   -1.72981e+06    3.48308e+05   -1.38150e+06   -1.11285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.10915e+02    9.66287e+01    3.71562e-06

           Step           Time
       41825000    83650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52560e+03    1.83728e+04    1.25643e+04    1.11549e+03   -3.00125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52192e+03    1.04164e+05    2.78646e+05   -1.71441e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20025e+04   -1.73030e+06    3.49765e+05   -1.38053e+06   -1.11281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.10880e+02   -4.54754e+01    3.44429e-06

           Step           Time
       41830000    83660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57829e+03    1.78816e+04    1.25254e+04    1.06084e+03   -2.99355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60610e+03    1.04033e+05    2.78846e+05   -1.71947e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22016e+04   -1.73129e+06    3.47930e+05   -1.38336e+06   -1.11276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12253e+02   -2.12125e+02    5.12399e+00    3.46746e-06

           Step           Time
       41835000    83670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42712e+03    1.83649e+04    1.24191e+04    1.01387e+03   -2.96986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66057e+03    1.04244e+05    2.80784e+05   -1.71562e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21554e+04   -1.73076e+06    3.48767e+05   -1.38199e+06   -1.11275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.11177e+02    1.18662e+02    3.62265e-06

           Step           Time
       41840000    83680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75283e+03    1.83573e+04    1.24031e+04    1.05824e+03   -3.10964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42937e+03    1.03594e+05    2.80897e+05   -1.71692e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21315e+04   -1.73049e+06    3.49411e+05   -1.38108e+06   -1.11269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11497e+02    9.24501e+01    3.59663e-06

           Step           Time
       41845000    83690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55120e+03    1.81805e+04    1.25388e+04    1.11954e+03   -3.00217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50541e+03    1.03927e+05    2.79477e+05   -1.71472e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19474e+04   -1.73238e+06    3.49417e+05   -1.38296e+06   -1.11271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.10957e+02   -1.65935e+01    3.62663e-06

           Step           Time
       41850000    83700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47250e+03    1.80843e+04    1.23723e+04    1.07183e+03   -2.98401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45220e+03    1.04269e+05    2.79831e+05   -1.71867e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20997e+04   -1.73084e+06    3.47802e+05   -1.38304e+06   -1.11265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12138e+02   -2.11929e+02   -1.78279e+01    3.45489e-06

           Step           Time
       41855000    83710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37116e+03    1.85198e+04    1.23526e+04    1.06550e+03   -2.96863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66544e+03    1.03809e+05    2.80556e+05   -1.72014e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20038e+04   -1.73021e+06    3.50182e+05   -1.38003e+06   -1.11259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14275e+02   -2.12290e+02    1.50131e+02    3.64528e-06

           Step           Time
       41860000    83720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57340e+03    1.83929e+04    1.27320e+04    1.11441e+03   -3.05276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46184e+03    1.04435e+05    2.78579e+05   -1.71217e+04   -2.14692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22541e+04   -1.72755e+06    3.50185e+05   -1.37737e+06   -1.11258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14278e+02   -2.10329e+02    1.36771e+00    3.54194e-06

           Step           Time
       41865000    83730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30526e+03    1.84493e+04    1.24852e+04    1.06571e+03   -3.01612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58404e+03    1.04506e+05    2.78162e+05   -1.71410e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20303e+04   -1.73071e+06    3.47627e+05   -1.38309e+06   -1.11253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11982e+02   -2.10804e+02    8.24759e+00    3.49789e-06

           Step           Time
       41870000    83740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44426e+03    1.77296e+04    1.26574e+04    1.07285e+03   -3.03678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61061e+03    1.04762e+05    2.76880e+05   -1.71671e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20833e+04   -1.72757e+06    3.48389e+05   -1.37918e+06   -1.11257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11446e+02   -3.60348e+01    3.49111e-06

           Step           Time
       41875000    83750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79035e+03    1.83895e+04    1.26614e+04    1.06350e+03   -3.02986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.24814e+03    1.03519e+05    2.80205e+05   -1.71676e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21064e+04   -1.73134e+06    3.48797e+05   -1.38254e+06   -1.11251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11458e+02   -5.44030e+01    3.46665e-06

           Step           Time
       41880000    83760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41346e+03    1.84769e+04    1.24330e+04    1.05309e+03   -2.96267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54600e+03    1.04630e+05    2.79571e+05   -1.71753e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21148e+04   -1.73166e+06    3.48859e+05   -1.38280e+06   -1.11244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11648e+02    4.69323e+00    3.49706e-06

           Step           Time
       41885000    83770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66350e+03    1.83626e+04    1.24542e+04    1.12164e+03   -3.03283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38356e+03    1.04000e+05    2.80592e+05   -1.71802e+04   -2.15235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21244e+04   -1.73187e+06    3.47956e+05   -1.38391e+06   -1.11247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.11768e+02    5.07328e+01    3.52665e-06

           Step           Time
       41890000    83780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55906e+03    1.83256e+04    1.25662e+04    1.13063e+03   -3.10340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56063e+03    1.04073e+05    2.79917e+05   -1.71676e+04   -2.15107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21656e+04   -1.73104e+06    3.49509e+05   -1.38153e+06   -1.11245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.11457e+02    4.76343e+01    3.67013e-06

           Step           Time
       41895000    83790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60094e+03    1.86536e+04    1.25321e+04    1.05252e+03   -3.04363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50851e+03    1.03948e+05    2.80002e+05   -1.71811e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.72855e+06    3.48935e+05   -1.37962e+06   -1.11240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11790e+02    8.53586e+01    3.69333e-06

           Step           Time
       41900000    83800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28890e+03    1.83109e+04    1.25811e+04    1.03017e+03   -2.92084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44187e+03    1.04260e+05    2.80076e+05   -1.71839e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21423e+04   -1.73128e+06    3.47362e+05   -1.38392e+06   -1.11236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11744e+02   -2.11858e+02    6.89903e+01    3.53690e-06

           Step           Time
       41905000    83810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57294e+03    1.84996e+04    1.26113e+04    1.05043e+03   -3.06574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47747e+03    1.04017e+05    2.75511e+05   -1.71607e+04   -2.14355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20052e+04   -1.72803e+06    3.49586e+05   -1.37845e+06   -1.11235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.11289e+02   -1.08184e+02    3.46346e-06

           Step           Time
       41910000    83820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41689e+03    1.80530e+04    1.24941e+04    1.04308e+03   -3.08426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53311e+03    1.04102e+05    2.77320e+05   -1.71593e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21136e+04   -1.73155e+06    3.48543e+05   -1.38300e+06   -1.11233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11253e+02   -1.16476e+02    3.63036e-06

           Step           Time
       41915000    83830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44362e+03    1.80759e+04    1.24636e+04    1.08353e+03   -3.07051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51387e+03    1.04286e+05    2.79599e+05   -1.71422e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21077e+04   -1.73219e+06    3.46299e+05   -1.38589e+06   -1.11225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.10833e+02    2.10516e+01    3.44000e-06

           Step           Time
       41920000    83840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66922e+03    1.85180e+04    1.25361e+04    1.16407e+03   -3.04878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52192e+03    1.03625e+05    2.79684e+05   -1.71980e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20330e+04   -1.73037e+06    3.47530e+05   -1.38284e+06   -1.11224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.12207e+02    4.21734e+01    3.48726e-06

           Step           Time
       41925000    83850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37046e+03    1.81021e+04    1.23510e+04    1.07601e+03   -2.97180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52394e+03    1.04000e+05    2.80336e+05   -1.71768e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20020e+04   -1.73048e+06    3.47798e+05   -1.38268e+06   -1.11223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.11684e+02    5.94866e+01    3.57692e-06

           Step           Time
       41930000    83860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82852e+03    1.82682e+04    1.24228e+04    1.02921e+03   -2.95113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52745e+03    1.04000e+05    2.78511e+05   -1.71933e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20731e+04   -1.72974e+06    3.47605e+05   -1.38213e+06   -1.11216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11962e+02   -2.12091e+02   -2.99215e+01    3.60358e-06

           Step           Time
       41935000    83870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83823e+03    1.86662e+04    1.24481e+04    1.04605e+03   -3.11629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46074e+03    1.03755e+05    2.79164e+05   -1.71655e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20086e+04   -1.73081e+06    3.49349e+05   -1.38146e+06   -1.11216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11405e+02   -1.30237e+01    3.45855e-06

           Step           Time
       41940000    83880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79309e+03    1.80505e+04    1.23659e+04    1.06732e+03   -2.98288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55466e+03    1.04238e+05    2.79318e+05   -1.71738e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20029e+04   -1.73222e+06    3.49243e+05   -1.38298e+06   -1.11216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11610e+02    1.09063e+01    3.48948e-06

           Step           Time
       41945000    83890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60872e+03    1.83950e+04    1.24563e+04    1.03896e+03   -2.93120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48755e+03    1.03953e+05    2.78928e+05   -1.71795e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.72954e+06    3.48617e+05   -1.38092e+06   -1.11215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.11751e+02    9.55427e-01    3.73953e-06

           Step           Time
       41950000    83900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58272e+03    1.81139e+04    1.24575e+04    1.08177e+03   -2.98922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54694e+03    1.03950e+05    2.78040e+05   -1.70991e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20832e+04   -1.72964e+06    3.49066e+05   -1.38057e+06   -1.11213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.09774e+02   -7.60441e+01    3.72352e-06

           Step           Time
       41955000    83910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33838e+03    1.83385e+04    1.25328e+04    1.14066e+03   -3.05338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49801e+03    1.03931e+05    2.78938e+05   -1.71682e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20331e+04   -1.72977e+06    3.48746e+05   -1.38102e+06   -1.11212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11473e+02    6.12083e+00    3.88015e-06

           Step           Time
       41960000    83920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56332e+03    1.82460e+04    1.26105e+04    1.10382e+03   -2.94668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54882e+03    1.03787e+05    2.78700e+05   -1.71593e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19877e+04   -1.73157e+06    3.47126e+05   -1.38444e+06   -1.11203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11532e+02   -2.11253e+02    1.30686e+01    3.50648e-06

           Step           Time
       41965000    83930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80887e+03    1.84536e+04    1.23757e+04    1.08275e+03   -3.01948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53651e+03    1.03845e+05    2.79422e+05   -1.71385e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19939e+04   -1.72878e+06    3.48567e+05   -1.38021e+06   -1.11200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10742e+02   -4.10746e+01    3.75269e-06

           Step           Time
       41970000    83940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83840e+03    1.85848e+04    1.24392e+04    1.10064e+03   -2.97573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44090e+03    1.04035e+05    2.81660e+05   -1.71357e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21265e+04   -1.72873e+06    3.49229e+05   -1.37950e+06   -1.11191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10672e+02    8.35635e+00    3.44097e-06

           Step           Time
       41975000    83950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70282e+03    1.84958e+04    1.24130e+04    1.03419e+03   -2.98901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43610e+03    1.04288e+05    2.77395e+05   -1.71734e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20285e+04   -1.72986e+06    3.49268e+05   -1.38059e+06   -1.11193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11600e+02   -7.55299e+01    3.58616e-06

           Step           Time
       41980000    83960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63387e+03    1.79967e+04    1.24550e+04    1.09698e+03   -2.89758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51237e+03    1.03954e+05    2.77920e+05   -1.71924e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20370e+04   -1.73229e+06    3.47484e+05   -1.38481e+06   -1.11190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11853e+02   -2.12068e+02   -3.08075e+01    3.61135e-06

           Step           Time
       41985000    83970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75938e+03    1.78490e+04    1.26183e+04    1.04769e+03   -2.98890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66599e+03    1.04058e+05    2.79676e+05   -1.71535e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21336e+04   -1.73037e+06    3.50725e+05   -1.37965e+06   -1.11190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14762e+02   -2.11110e+02    7.84551e+01    3.66237e-06

           Step           Time
       41990000    83980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48031e+03    1.86167e+04    1.26201e+04    1.07325e+03   -3.00436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52999e+03    1.03774e+05    2.78770e+05   -1.71798e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22899e+04   -1.72818e+06    3.48427e+05   -1.37975e+06   -1.11185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11759e+02    9.22616e+01    3.53346e-06

           Step           Time
       41995000    83990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51794e+03    1.86467e+04    1.26753e+04    1.03192e+03   -3.05801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57328e+03    1.04042e+05    2.80247e+05   -1.71460e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20452e+04   -1.73020e+06    3.50585e+05   -1.37962e+06   -1.11182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14636e+02   -2.10927e+02    9.00973e+01    3.41284e-06

           Step           Time
       42000000    84000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63900e+03    1.85800e+04    1.26516e+04    1.10545e+03   -2.98276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54587e+03    1.04220e+05    2.79230e+05   -1.72004e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20523e+04   -1.72648e+06    3.48635e+05   -1.37785e+06   -1.11178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.12264e+02    8.15503e+01    3.56369e-06

           Step           Time
       42005000    84010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50933e+03    1.83792e+04    1.23746e+04    1.15216e+03   -3.04095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53804e+03    1.03727e+05    2.81107e+05   -1.72107e+04   -2.15503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20546e+04   -1.73444e+06    3.49435e+05   -1.38501e+06   -1.11178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.12518e+02    4.85314e+01    3.50245e-06

           Step           Time
       42010000    84020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61666e+03    1.84730e+04    1.25422e+04    1.01369e+03   -2.98927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46129e+03    1.04056e+05    2.78692e+05   -1.71680e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22925e+04   -1.72864e+06    3.48965e+05   -1.37968e+06   -1.11172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11467e+02    3.04881e+01    3.71046e-06

           Step           Time
       42015000    84030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55778e+03    1.84968e+04    1.25696e+04    1.13640e+03   -3.06890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52770e+03    1.03639e+05    2.77824e+05   -1.71396e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22105e+04   -1.72899e+06    3.47057e+05   -1.38194e+06   -1.11173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11470e+02   -2.10769e+02   -3.43249e+01    3.60375e-06

           Step           Time
       42020000    84040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56896e+03    1.80215e+04    1.23252e+04    1.05992e+03   -3.05807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45439e+03    1.03693e+05    2.80257e+05   -1.71913e+04   -2.15364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20404e+04   -1.73447e+06    3.47756e+05   -1.38671e+06   -1.11172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.12042e+02   -7.77277e+00    3.66736e-06

           Step           Time
       42025000    84050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63667e+03    1.80440e+04    1.25863e+04    1.08854e+03   -2.91454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45576e+03    1.04219e+05    2.78802e+05   -1.71469e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22607e+04   -1.72865e+06    3.48823e+05   -1.37983e+06   -1.11168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10948e+02   -4.66804e+01    3.62263e-06

           Step           Time
       42030000    84060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44602e+03    1.85005e+04    1.25538e+04    1.09654e+03   -3.08995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63054e+03    1.03847e+05    2.79397e+05   -1.71219e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19592e+04   -1.72900e+06    3.48948e+05   -1.38005e+06   -1.11166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10336e+02    4.77987e+01    3.48104e-06

           Step           Time
       42035000    84070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71615e+03    1.83578e+04    1.25351e+04    1.15181e+03   -3.01033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46158e+03    1.04058e+05    2.76150e+05   -1.71626e+04   -2.14666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20312e+04   -1.73038e+06    3.48251e+05   -1.38212e+06   -1.11160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.11335e+02   -1.35402e+02    3.55377e-06

           Step           Time
       42040000    84080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61395e+03    1.81917e+04    1.24723e+04    1.06613e+03   -2.94913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49219e+03    1.04029e+05    2.78165e+05   -1.71744e+04   -2.14840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20259e+04   -1.73046e+06    3.48244e+05   -1.38222e+06   -1.11158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.11625e+02   -1.04647e+02    3.64452e-06

           Step           Time
       42045000    84090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74932e+03    1.79337e+04    1.24930e+04    1.12458e+03   -2.94639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51974e+03    1.04087e+05    2.79315e+05   -1.71633e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21862e+04   -1.73098e+06    3.49396e+05   -1.38158e+06   -1.11160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.11351e+02   -4.40271e+01    3.53962e-06

           Step           Time
       42050000    84100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60418e+03    1.81994e+04    1.23998e+04    1.04945e+03   -2.91951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39023e+03    1.04253e+05    2.79306e+05   -1.71379e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21478e+04   -1.72870e+06    3.48572e+05   -1.38012e+06   -1.11160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10728e+02   -5.26612e+01    3.70570e-06

           Step           Time
       42055000    84110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52423e+03    1.84336e+04    1.26149e+04    1.05061e+03   -3.10774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50887e+03    1.03787e+05    2.78118e+05   -1.71853e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.73070e+06    3.49173e+05   -1.38152e+06   -1.11153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.11894e+02   -7.56449e+00    3.58182e-06

           Step           Time
       42060000    84120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49582e+03    1.81404e+04    1.23412e+04    1.16020e+03   -2.98527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52712e+03    1.03975e+05    2.77847e+05   -1.72034e+04   -2.14710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21273e+04   -1.72967e+06    3.47612e+05   -1.38206e+06   -1.11150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11968e+02   -2.12339e+02    3.12287e+01    3.40750e-06

           Step           Time
       42065000    84130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61652e+03    1.79880e+04    1.25129e+04    1.14370e+03   -3.01727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44682e+03    1.03841e+05    2.80329e+05   -1.71787e+04   -2.15189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21715e+04   -1.73203e+06    3.48632e+05   -1.38340e+06   -1.11143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11730e+02   -1.75093e+01    3.82466e-06

           Step           Time
       42070000    84140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67727e+03    1.81730e+04    1.25308e+04    1.11885e+03   -3.04801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45713e+03    1.03653e+05    2.80660e+05   -1.71619e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19774e+04   -1.73034e+06    3.47473e+05   -1.38287e+06   -1.11141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11843e+02   -2.11318e+02   -7.53937e-02    3.57848e-06

           Step           Time
       42075000    84150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57914e+03    1.86602e+04    1.24157e+04    1.07725e+03   -3.05550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53045e+03    1.04274e+05    2.79616e+05   -1.71747e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20740e+04   -1.72810e+06    3.49010e+05   -1.37909e+06   -1.11137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11632e+02    2.89373e+01    3.49340e-06

           Step           Time
       42080000    84160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38534e+03    1.82368e+04    1.23357e+04    1.11103e+03   -2.97896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40890e+03    1.04206e+05    2.77659e+05   -1.70944e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20529e+04   -1.72985e+06    3.50295e+05   -1.37956e+06   -1.11135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14377e+02   -2.09659e+02   -9.11673e+01    3.67555e-06

           Step           Time
       42085000    84170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60735e+03    1.80552e+04    1.23778e+04    1.08146e+03   -3.04766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37211e+03    1.03786e+05    2.80396e+05   -1.71763e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21658e+04   -1.73303e+06    3.47360e+05   -1.38567e+06   -1.11130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11742e+02   -2.11670e+02   -1.89322e+01    3.60608e-06

           Step           Time
       42090000    84180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46179e+03    1.84251e+04    1.25030e+04    1.11165e+03   -3.09572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53600e+03    1.04069e+05    2.77597e+05   -1.71599e+04   -2.14596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20979e+04   -1.72842e+06    3.48320e+05   -1.38010e+06   -1.11123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11267e+02    4.25062e+00    3.55789e-06

           Step           Time
       42095000    84190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46866e+03    1.87853e+04    1.24669e+04    1.08970e+03   -3.06627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46188e+03    1.03852e+05    2.76826e+05   -1.71414e+04   -2.14565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22257e+04   -1.72868e+06    3.48908e+05   -1.37977e+06   -1.11124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10814e+02   -1.07959e+02    3.48194e-06

           Step           Time
       42100000    84200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41313e+03    1.84151e+04    1.27138e+04    1.15564e+03   -3.01802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46450e+03    1.03760e+05    2.78203e+05   -1.70942e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20139e+04   -1.72949e+06    3.48210e+05   -1.38128e+06   -1.11119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.09656e+02   -1.73248e+01    3.65155e-06

           Step           Time
       42105000    84210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58220e+03    1.81619e+04    1.28349e+04    1.17466e+03   -3.00024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47224e+03    1.03831e+05    2.80784e+05   -1.71414e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21986e+04   -1.72974e+06    3.48756e+05   -1.38098e+06   -1.11116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.10813e+02    5.84689e+01    3.45207e-06

           Step           Time
       42110000    84220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91164e+03    1.79583e+04    1.26222e+04    1.15853e+03   -3.07516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45564e+03    1.04199e+05    2.75560e+05   -1.71441e+04   -2.14149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.72574e+06    3.48934e+05   -1.37680e+06   -1.11116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10880e+02   -9.57822e+01    3.49478e-06

           Step           Time
       42115000    84230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38768e+03    1.86525e+04    1.25892e+04    1.07242e+03   -3.01849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50849e+03    1.04135e+05    2.80315e+05   -1.72058e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22036e+04   -1.72996e+06    3.47308e+05   -1.38266e+06   -1.11107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11695e+02   -2.12399e+02    1.31507e+02    3.48464e-06

           Step           Time
       42120000    84240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67105e+03    1.83673e+04    1.24812e+04    1.08728e+03   -2.99142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44758e+03    1.03654e+05    2.77489e+05   -1.71583e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22197e+04   -1.72880e+06    3.48503e+05   -1.38030e+06   -1.11112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11229e+02   -1.01508e+02    3.68238e-06

           Step           Time
       42125000    84250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57710e+03    1.83374e+04    1.24627e+04    1.08786e+03   -3.06487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48426e+03    1.03743e+05    2.76401e+05   -1.71741e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20077e+04   -1.73087e+06    3.49018e+05   -1.38186e+06   -1.11110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11617e+02   -1.25255e+02    3.46081e-06

           Step           Time
       42130000    84260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43795e+03    1.81785e+04    1.24481e+04    1.14349e+03   -3.00249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58556e+03    1.03787e+05    2.76135e+05   -1.71555e+04   -2.14333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20597e+04   -1.72772e+06    3.49643e+05   -1.37807e+06   -1.11107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.11160e+02   -4.89042e+01    3.55153e-06

           Step           Time
       42135000    84270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37991e+03    1.83315e+04    1.25497e+04    1.13230e+03   -3.09131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46577e+03    1.03869e+05    2.80696e+05   -1.71776e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.73109e+06    3.49541e+05   -1.38155e+06   -1.11104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13699e+02   -2.11704e+02    7.88036e+01    3.66216e-06

           Step           Time
       42140000    84280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70301e+03    1.81745e+04    1.23765e+04    1.14092e+03   -2.97351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61707e+03    1.03533e+05    2.77783e+05   -1.71265e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19826e+04   -1.72968e+06    3.49019e+05   -1.38066e+06   -1.11100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.10447e+02   -1.05385e+02    3.35018e-06

           Step           Time
       42145000    84290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74974e+03    1.81475e+04    1.24336e+04    1.11637e+03   -2.95790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50294e+03    1.03463e+05    2.78864e+05   -1.71725e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21720e+04   -1.72877e+06    3.47202e+05   -1.38156e+06   -1.11092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11600e+02   -2.11578e+02   -3.18340e+01    3.56841e-06

           Step           Time
       42150000    84300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57934e+03    1.86487e+04    1.25324e+04    1.16361e+03   -2.97840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50887e+03    1.03342e+05    2.77780e+05   -1.71915e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19867e+04   -1.72994e+06    3.49618e+05   -1.38033e+06   -1.11091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.12046e+02   -5.94294e+01    3.54733e-06

           Step           Time
       42155000    84310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52668e+03    1.87758e+04    1.25137e+04    1.17004e+03   -2.94483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55279e+03    1.03593e+05    2.76117e+05   -1.71714e+04   -2.14365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20841e+04   -1.72743e+06    3.50143e+05   -1.37729e+06   -1.11088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14240e+02   -2.11551e+02   -3.82511e+01    3.47325e-06

           Step           Time
       42160000    84320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72476e+03    1.80533e+04    1.24108e+04    1.07251e+03   -2.97520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56306e+03    1.03577e+05    2.82113e+05   -1.71718e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19445e+04   -1.73057e+06    3.47123e+05   -1.38345e+06   -1.11081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.11560e+02    6.17775e+01    3.47062e-06

           Step           Time
       42165000    84330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63778e+03    1.82640e+04    1.24012e+04    1.05331e+03   -2.92957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45440e+03    1.03560e+05    2.81163e+05   -1.71843e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20967e+04   -1.73014e+06    3.49547e+05   -1.38060e+06   -1.11083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.11869e+02    8.59663e+01    3.47055e-06

           Step           Time
       42170000    84340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70637e+03    1.84882e+04    1.25161e+04    1.07785e+03   -3.03822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45868e+03    1.03798e+05    2.79283e+05   -1.71364e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21486e+04   -1.72994e+06    3.48916e+05   -1.38103e+06   -1.11074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.10691e+02   -9.28183e+01    3.53682e-06

           Step           Time
       42175000    84350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35137e+03    1.80581e+04    1.24023e+04    1.10111e+03   -3.03313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48933e+03    1.04064e+05    2.82350e+05   -1.71755e+04   -2.15286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20830e+04   -1.73117e+06    3.47703e+05   -1.38347e+06   -1.11075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12050e+02   -2.11652e+02    1.46159e+02    3.51269e-06

           Step           Time
       42180000    84360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42460e+03    1.83554e+04    1.23034e+04    1.17055e+03   -2.88186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48698e+03    1.03657e+05    2.81692e+05   -1.71552e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22120e+04   -1.73018e+06    3.46551e+05   -1.38363e+06   -1.11067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11016e+02   -2.11153e+02    1.03807e+02    3.54196e-06

           Step           Time
       42185000    84370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60081e+03    1.86305e+04    1.24011e+04    1.04542e+03   -3.03692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41795e+03    1.03396e+05    2.79687e+05   -1.71601e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21563e+04   -1.73109e+06    3.49113e+05   -1.38198e+06   -1.11065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11272e+02   -3.04165e+01    3.66954e-06

           Step           Time
       42190000    84380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38389e+03    1.80693e+04    1.24390e+04    1.02414e+03   -3.03799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53719e+03    1.03611e+05    2.80236e+05   -1.71555e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18850e+04   -1.73107e+06    3.46492e+05   -1.38458e+06   -1.11067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10963e+02   -2.11160e+02    3.15668e+01    3.47477e-06

           Step           Time
       42195000    84390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71404e+03    1.82247e+04    1.24326e+04    1.09960e+03   -2.88691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32223e+03    1.03267e+05    2.78610e+05   -1.71619e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20390e+04   -1.73041e+06    3.47695e+05   -1.38272e+06   -1.11061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12043e+02   -2.11317e+02   -4.51478e+01    3.55362e-06

           Step           Time
       42200000    84400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42906e+03    1.81509e+04    1.23941e+04    1.03463e+03   -3.03869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60603e+03    1.03505e+05    2.77383e+05   -1.71795e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.73046e+06    3.48980e+05   -1.38148e+06   -1.11062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.11751e+02   -6.43553e+01    3.75490e-06

           Step           Time
       42205000    84410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69146e+03    1.84134e+04    1.24705e+04    1.12672e+03   -2.92838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35431e+03    1.03435e+05    2.80503e+05   -1.71777e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19782e+04   -1.73232e+06    3.49197e+05   -1.38312e+06   -1.11053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11706e+02    1.29726e+01    3.41472e-06

           Step           Time
       42210000    84420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58461e+03    1.81227e+04    1.25422e+04    1.07375e+03   -3.00275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45841e+03    1.03519e+05    2.78122e+05   -1.71569e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20207e+04   -1.73060e+06    3.48514e+05   -1.38208e+06   -1.11055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11193e+02   -1.08324e+02    3.55580e-06

           Step           Time
       42215000    84430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43247e+03    1.81889e+04    1.24847e+04    1.10130e+03   -2.96550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53286e+03    1.03756e+05    2.79151e+05   -1.71618e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19844e+04   -1.73147e+06    3.48182e+05   -1.38329e+06   -1.11050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11315e+02    3.15731e+01    3.38322e-06

           Step           Time
       42220000    84440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42154e+03    1.84950e+04    1.25268e+04    1.12597e+03   -2.85044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44157e+03    1.03824e+05    2.80613e+05   -1.71539e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23345e+04   -1.73078e+06    3.47981e+05   -1.38280e+06   -1.11043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12299e+02   -2.11120e+02    5.75487e+01    3.50401e-06

           Step           Time
       42225000    84450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52531e+03    1.84374e+04    1.23929e+04    1.09546e+03   -2.91505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51471e+03    1.04012e+05    2.76157e+05   -1.71176e+04   -2.14322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.72693e+06    3.49543e+05   -1.37739e+06   -1.11047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.10229e+02   -1.11642e+02    3.65179e-06

           Step           Time
       42230000    84460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58242e+03    1.86154e+04    1.23942e+04    1.09503e+03   -2.93850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40201e+03    1.03249e+05    2.82147e+05   -1.71679e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22190e+04   -1.72992e+06    3.48533e+05   -1.38138e+06   -1.11040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11465e+02    7.73148e+01    3.65129e-06

           Step           Time
       42235000    84470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62735e+03    1.80987e+04    1.25944e+04    1.03836e+03   -3.01430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53759e+03    1.03757e+05    2.80232e+05   -1.71684e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20137e+04   -1.73116e+06    3.47118e+05   -1.38405e+06   -1.11036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.11476e+02   -4.15340e+01    3.56434e-06

           Step           Time
       42240000    84480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46336e+03    1.82782e+04    1.26094e+04    1.08371e+03   -3.06074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49124e+03    1.04078e+05    2.79163e+05   -1.71761e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20894e+04   -1.73078e+06    3.49197e+05   -1.38158e+06   -1.11033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11667e+02    1.18500e+01    3.59833e-06

           Step           Time
       42245000    84490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46886e+03    1.81789e+04    1.24343e+04    1.09556e+03   -2.94971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48976e+03    1.03850e+05    2.80918e+05   -1.71093e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22233e+04   -1.73112e+06    3.48592e+05   -1.38252e+06   -1.11030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.10025e+02   -4.13204e+00    3.50284e-06

           Step           Time
       42250000    84500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41791e+03    1.88153e+04    1.24414e+04    1.14538e+03   -2.91059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56224e+03    1.04047e+05    2.78077e+05   -1.71741e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22256e+04   -1.72838e+06    3.49763e+05   -1.37862e+06   -1.11024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13899e+02   -2.11616e+02    5.29542e+01    3.45122e-06

           Step           Time
       42255000    84510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57992e+03    1.80755e+04    1.25564e+04    1.12361e+03   -2.93244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56809e+03    1.04447e+05    2.79887e+05   -1.71792e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.73131e+06    3.50141e+05   -1.38117e+06   -1.11023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14238e+02   -2.11744e+02    9.80388e+01    3.69013e-06

           Step           Time
       42260000    84520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17435e+03    1.80886e+04    1.25198e+04    1.15579e+03   -2.96385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68231e+03    1.04605e+05    2.81217e+05   -1.72059e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23214e+04   -1.72936e+06    3.48115e+05   -1.38124e+06   -1.11019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.12401e+02    2.08006e+02    3.60695e-06

           Step           Time
       42265000    84530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64803e+03    1.85177e+04    1.24089e+04    1.06963e+03   -2.96964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54907e+03    1.03547e+05    2.78640e+05   -1.71773e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20768e+04   -1.72890e+06    3.48933e+05   -1.37997e+06   -1.11016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.11697e+02    2.02816e+01    3.64627e-06

           Step           Time
       42270000    84540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86159e+03    1.82365e+04    1.24298e+04    1.14613e+03   -2.87218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34474e+03    1.03771e+05    2.77833e+05   -1.71667e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20282e+04   -1.73034e+06    3.48462e+05   -1.38188e+06   -1.11014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11436e+02   -7.13698e+01    3.69967e-06

           Step           Time
       42275000    84550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23659e+03    1.82120e+04    1.24219e+04    1.06240e+03   -2.94968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52134e+03    1.04375e+05    2.79935e+05   -1.72111e+04   -2.15413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22003e+04   -1.73432e+06    3.47870e+05   -1.38645e+06   -1.11010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12200e+02   -2.12529e+02    2.03182e+01    3.50644e-06

           Step           Time
       42280000    84560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81234e+03    1.84495e+04    1.25686e+04    1.15599e+03   -2.89868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44035e+03    1.04008e+05    2.79917e+05   -1.71144e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22023e+04   -1.72725e+06    3.49870e+05   -1.37738e+06   -1.11008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13995e+02   -2.10149e+02    3.21658e+00    3.52846e-06

           Step           Time
       42285000    84570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46497e+03    1.85964e+04    1.23941e+04    1.11285e+03   -3.01865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41473e+03    1.03806e+05    2.79649e+05   -1.71710e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19730e+04   -1.73064e+06    3.50947e+05   -1.37969e+06   -1.11008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14961e+02   -2.11542e+02    7.66928e+01    3.65174e-06

           Step           Time
       42290000    84580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39773e+03    1.85663e+04    1.24953e+04    1.13256e+03   -3.06477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50230e+03    1.03987e+05    2.79243e+05   -1.71957e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20599e+04   -1.72922e+06    3.47414e+05   -1.38180e+06   -1.11001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.12150e+02    4.45621e+01    3.52281e-06

           Step           Time
       42295000    84590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41539e+03    1.84162e+04    1.26524e+04    1.12760e+03   -2.95344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47437e+03    1.03795e+05    2.78789e+05   -1.71985e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20176e+04   -1.73063e+06    3.50098e+05   -1.38053e+06   -1.11001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14200e+02   -2.12218e+02    5.42272e+01    3.42463e-06

           Step           Time
       42300000    84600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71837e+03    1.85319e+04    1.25559e+04    1.04804e+03   -2.97428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41801e+03    1.03467e+05    2.77255e+05   -1.71954e+04   -2.14469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20019e+04   -1.72787e+06    3.49157e+05   -1.37871e+06   -1.10997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.12141e+02   -4.95941e+01    3.58055e-06

           Step           Time
       42305000    84610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84909e+03    1.86713e+04    1.24494e+04    1.17983e+03   -2.97945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46146e+03    1.04117e+05    2.80261e+05   -1.71509e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21273e+04   -1.72874e+06    3.48381e+05   -1.38036e+06   -1.10989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11048e+02    3.65558e+01    3.57732e-06

           Step           Time
       42310000    84620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42610e+03    1.81599e+04    1.25255e+04    1.06036e+03   -3.05492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42489e+03    1.04008e+05    2.78023e+05   -1.71496e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20260e+04   -1.73115e+06    3.47941e+05   -1.38321e+06   -1.10993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.11016e+02   -8.39160e+01    3.38587e-06

           Step           Time
       42315000    84630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63194e+03    1.82842e+04    1.24913e+04    1.03117e+03   -2.97753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50303e+03    1.04172e+05    2.77817e+05   -1.71924e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20439e+04   -1.73080e+06    3.48800e+05   -1.38200e+06   -1.10988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.12067e+02   -5.44811e+01    3.55613e-06

           Step           Time
       42320000    84640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48776e+03    1.83821e+04    1.26187e+04    1.12647e+03   -3.01135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58728e+03    1.03537e+05    2.77062e+05   -1.72042e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22164e+04   -1.72824e+06    3.47102e+05   -1.38114e+06   -1.10983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11510e+02   -2.12360e+02    4.19592e+01    3.45903e-06

           Step           Time
       42325000    84650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41456e+03    1.84406e+04    1.24502e+04    1.05057e+03   -3.08060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48647e+03    1.04150e+05    2.76821e+05   -1.71393e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21203e+04   -1.72935e+06    3.48184e+05   -1.38116e+06   -1.10982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10761e+02   -9.49454e+01    3.54118e-06

           Step           Time
       42330000    84660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56152e+03    1.81880e+04    1.23040e+04    1.04013e+03   -3.00002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31807e+03    1.03758e+05    2.80385e+05   -1.71921e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20157e+04   -1.73177e+06    3.49753e+05   -1.38201e+06   -1.10980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.12061e+02   -1.69652e+01    3.67256e-06

           Step           Time
       42335000    84670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62492e+03    1.83431e+04    1.24574e+04    1.17956e+03   -2.94524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58984e+03    1.03472e+05    2.78472e+05   -1.72040e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21009e+04   -1.73001e+06    3.48183e+05   -1.38183e+06   -1.10976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.12353e+02    7.40548e+00    3.80322e-06

           Step           Time
       42340000    84680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40709e+03    1.85075e+04    1.24169e+04    1.13373e+03   -3.03176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48415e+03    1.03913e+05    2.74993e+05   -1.70892e+04   -2.14210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21006e+04   -1.72727e+06    3.48121e+05   -1.37915e+06   -1.10968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.09533e+02   -2.02309e+02    3.51011e-06

           Step           Time
       42345000    84690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41495e+03    1.83532e+04    1.24345e+04    1.11726e+03   -2.85374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48867e+03    1.03570e+05    2.80146e+05   -1.71689e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22541e+04   -1.72817e+06    3.46093e+05   -1.38208e+06   -1.10960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.11490e+02    1.43222e+02    3.56599e-06

           Step           Time
       42350000    84700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41174e+03    1.83692e+04    1.25525e+04    1.05285e+03   -2.87406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58814e+03    1.03505e+05    2.78471e+05   -1.71615e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20563e+04   -1.72955e+06    3.49115e+05   -1.38043e+06   -1.10962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11308e+02    2.70525e+01    3.57050e-06

           Step           Time
       42355000    84710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47577e+03    1.82844e+04    1.24663e+04    1.08887e+03   -2.98126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51998e+03    1.04287e+05    2.79362e+05   -1.71956e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20607e+04   -1.72902e+06    3.47898e+05   -1.38112e+06   -1.10959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.12148e+02    5.15432e+01    3.54272e-06

           Step           Time
       42360000    84720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49572e+03    1.85665e+04    1.25078e+04    1.14442e+03   -3.02586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52522e+03    1.04282e+05    2.77651e+05   -1.71153e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20475e+04   -1.72867e+06    3.48106e+05   -1.38057e+06   -1.10951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.10172e+02   -6.51885e+01    3.52449e-06

           Step           Time
       42365000    84730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50058e+03    1.80965e+04    1.26484e+04    1.11295e+03   -3.07561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53649e+03    1.04017e+05    2.79224e+05   -1.71485e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21127e+04   -1.73029e+06    3.47809e+05   -1.38249e+06   -1.10949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12145e+02   -2.10987e+02    6.05024e+00    3.46644e-06

           Step           Time
       42370000    84740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59175e+03    1.84720e+04    1.24643e+04    1.07998e+03   -2.93978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40729e+03    1.03571e+05    2.81691e+05   -1.72345e+04   -2.15395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19027e+04   -1.73295e+06    3.47764e+05   -1.38518e+06   -1.10947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.13106e+02    9.33590e+01    3.54788e-06

           Step           Time
       42375000    84750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41036e+03    1.84296e+04    1.25629e+04    1.14500e+03   -3.02596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53920e+03    1.03717e+05    2.78163e+05   -1.71492e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21411e+04   -1.72936e+06    3.48430e+05   -1.38093e+06   -1.10946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11005e+02   -3.90450e+01    3.57697e-06

           Step           Time
       42380000    84760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74828e+03    1.85055e+04    1.24435e+04    1.09504e+03   -3.11941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59647e+03    1.03802e+05    2.80846e+05   -1.71845e+04   -2.15003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21087e+04   -1.72919e+06    3.48957e+05   -1.38023e+06   -1.10937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11873e+02    4.63234e+01    3.40883e-06

           Step           Time
       42385000    84770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85954e+03    1.86089e+04    1.25471e+04    1.03058e+03   -2.92713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49692e+03    1.03850e+05    2.75904e+05   -1.71883e+04   -2.14450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21542e+04   -1.72816e+06    3.49453e+05   -1.37871e+06   -1.10933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11968e+02   -1.06609e+02    3.55287e-06

           Step           Time
       42390000    84780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45225e+03    1.81333e+04    1.26666e+04    1.14749e+03   -2.89937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49192e+03    1.04078e+05    2.79986e+05   -1.71771e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21428e+04   -1.72776e+06    3.47842e+05   -1.37992e+06   -1.10931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.11690e+02    5.06788e+01    3.47897e-06

           Step           Time
       42395000    84790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47176e+03    1.85218e+04    1.25978e+04    1.14709e+03   -2.95913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63042e+03    1.04160e+05    2.79415e+05   -1.71711e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20185e+04   -1.72864e+06    3.49282e+05   -1.37936e+06   -1.10929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.11542e+02    9.02254e+01    3.60076e-06

           Step           Time
       42400000    84800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56689e+03    1.83349e+04    1.25481e+04    1.16194e+03   -2.91220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53681e+03    1.03984e+05    2.78426e+05   -1.71894e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20495e+04   -1.72922e+06    3.48325e+05   -1.38089e+06   -1.10926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11995e+02   -1.84855e+01    3.73939e-06

           Step           Time
       42405000    84810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68725e+03    1.85269e+04    1.26421e+04    1.17121e+03   -3.12400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53748e+03    1.03601e+05    2.79935e+05   -1.71629e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21297e+04   -1.72872e+06    3.47753e+05   -1.38097e+06   -1.10918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.11342e+02    2.09975e+01    3.81000e-06

           Step           Time
       42410000    84820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55096e+03    1.84749e+04    1.24637e+04    1.08566e+03   -2.94519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61073e+03    1.03660e+05    2.81775e+05   -1.71542e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20645e+04   -1.73105e+06    3.49908e+05   -1.38114e+06   -1.10921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14029e+02   -2.11127e+02    1.17159e+02    3.42478e-06

           Step           Time
       42415000    84830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57373e+03    1.84454e+04    1.25779e+04    1.00166e+03   -2.97625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46541e+03    1.03743e+05    2.77643e+05   -1.71757e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21904e+04   -1.73020e+06    3.48993e+05   -1.38121e+06   -1.10919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11657e+02   -2.30676e+01    3.42411e-06

           Step           Time
       42420000    84840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30500e+03    1.86966e+04    1.25237e+04    1.09474e+03   -3.09551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51289e+03    1.03818e+05    2.77851e+05   -1.71670e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21134e+04   -1.73125e+06    3.48931e+05   -1.38232e+06   -1.10914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11443e+02   -1.49114e+01    3.56857e-06

           Step           Time
       42425000    84850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67750e+03    1.79200e+04    1.24765e+04    1.09786e+03   -2.97184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41029e+03    1.03500e+05    2.76318e+05   -1.71225e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20058e+04   -1.73113e+06    3.47556e+05   -1.38358e+06   -1.10913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11918e+02   -2.10349e+02   -1.85405e+02    3.65975e-06

           Step           Time
       42430000    84860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47679e+03    1.85154e+04    1.25918e+04    1.09476e+03   -2.99476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54136e+03    1.03205e+05    2.81398e+05   -1.71674e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21075e+04   -1.73106e+06    3.48838e+05   -1.38222e+06   -1.10909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11453e+02    2.39282e+01    3.60079e-06

           Step           Time
       42435000    84870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79276e+03    1.83180e+04    1.24380e+04    1.06811e+03   -2.94044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37802e+03    1.03493e+05    2.78551e+05   -1.71814e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22858e+04   -1.73013e+06    3.47939e+05   -1.38219e+06   -1.10905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.11797e+02   -5.33096e+01    3.52617e-06

           Step           Time
       42440000    84880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49875e+03    1.86362e+04    1.23900e+04    1.08178e+03   -2.97662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54116e+03    1.03813e+05    2.78104e+05   -1.71684e+04   -2.14487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20562e+04   -1.72689e+06    3.48874e+05   -1.37802e+06   -1.10906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11477e+02    1.71034e+00    3.61667e-06

           Step           Time
       42445000    84890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68892e+03    1.82784e+04    1.25678e+04    1.09192e+03   -2.99399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49444e+03    1.04320e+05    2.78763e+05   -1.71995e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21730e+04   -1.72904e+06    3.48694e+05   -1.38035e+06   -1.10898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.12242e+02    8.82914e+01    3.68445e-06

           Step           Time
       42450000    84900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60951e+03    1.86496e+04    1.25579e+04    1.09645e+03   -3.00560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54554e+03    1.03694e+05    2.77593e+05   -1.71044e+04   -2.14474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21273e+04   -1.72698e+06    3.48813e+05   -1.37816e+06   -1.10897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.09906e+02   -1.28266e+02    3.73169e-06

           Step           Time
       42455000    84910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31614e+03    1.79985e+04    1.25051e+04    1.09870e+03   -2.92701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55750e+03    1.04123e+05    2.80182e+05   -1.71900e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19569e+04   -1.73178e+06    3.48880e+05   -1.38290e+06   -1.10897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.12008e+02    5.15842e+01    3.70454e-06

           Step           Time
       42460000    84920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39881e+03    1.84471e+04    1.25500e+04    1.12545e+03   -2.98846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41765e+03    1.04120e+05    2.82368e+05   -1.71639e+04   -2.15343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19943e+04   -1.73116e+06    3.47755e+05   -1.38341e+06   -1.10893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.11365e+02    4.46730e+01    3.79215e-06

           Step           Time
       42465000    84930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53404e+03    1.78517e+04    1.25675e+04    1.10737e+03   -3.03207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56910e+03    1.04397e+05    2.78434e+05   -1.71635e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21248e+04   -1.73097e+06    3.48764e+05   -1.38220e+06   -1.10890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11357e+02   -3.84042e+01    3.67799e-06

           Step           Time
       42470000    84940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66301e+03    1.85570e+04    1.25174e+04    1.03886e+03   -2.95112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38736e+03    1.04131e+05    2.79897e+05   -1.71963e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21672e+04   -1.73002e+06    3.49232e+05   -1.38078e+06   -1.10888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.12163e+02    2.35629e+01    3.67157e-06

Writing checkpoint, step 42472700 at Thu Dec 14 07:14:24 2023


           Step           Time
       42475000    84950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41977e+03    1.83621e+04    1.26035e+04    1.17956e+03   -2.98500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48445e+03    1.04016e+05    2.76883e+05   -1.71531e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21693e+04   -1.73055e+06    3.49730e+05   -1.38082e+06   -1.10886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.11100e+02   -7.46579e+01    3.69216e-06

           Step           Time
       42480000    84960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73808e+03    1.87318e+04    1.26127e+04    1.02710e+03   -3.03657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62026e+03    1.04000e+05    2.79265e+05   -1.71321e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22494e+04   -1.72695e+06    3.49559e+05   -1.37739e+06   -1.10877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.10585e+02    6.69034e+01    3.63073e-06

           Step           Time
       42485000    84970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68133e+03    1.85303e+04    1.24579e+04    1.13820e+03   -3.05581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49117e+03    1.03439e+05    2.78747e+05   -1.72002e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21075e+04   -1.73143e+06    3.47617e+05   -1.38381e+06   -1.10876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11972e+02   -2.12259e+02    7.13499e+00    3.57978e-06

           Step           Time
       42490000    84980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33075e+03    1.83424e+04    1.24501e+04    1.07999e+03   -3.02240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51526e+03    1.04498e+05    2.78974e+05   -1.71893e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19914e+04   -1.73290e+06    3.49431e+05   -1.38347e+06   -1.10873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11993e+02   -7.61546e+00    3.46709e-06

           Step           Time
       42495000    84990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55549e+03    1.85267e+04    1.24339e+04    1.09280e+03   -2.92518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48047e+03    1.04486e+05    2.79344e+05   -1.71093e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20437e+04   -1.72783e+06    3.48767e+05   -1.37906e+06   -1.10872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10025e+02   -1.58704e+01    3.61576e-06

           Step           Time
       42500000    85000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46354e+03    1.87482e+04    1.25045e+04    1.17290e+03   -3.04549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43718e+03    1.03901e+05    2.77083e+05   -1.71902e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22198e+04   -1.72967e+06    3.50171e+05   -1.37950e+06   -1.10869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.12014e+02   -4.23397e+01    3.69619e-06

           Step           Time
       42505000    85010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59880e+03    1.81802e+04    1.24161e+04    1.08313e+03   -3.01970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60282e+03    1.04367e+05    2.79356e+05   -1.71543e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.72867e+06    3.49363e+05   -1.37930e+06   -1.10868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.11131e+02    6.94744e+01    3.63173e-06

           Step           Time
       42510000    85020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51660e+03    1.82947e+04    1.24467e+04    1.11828e+03   -2.96928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38823e+03    1.03961e+05    2.78915e+05   -1.71746e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21888e+04   -1.73119e+06    3.47607e+05   -1.38358e+06   -1.10862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.11630e+02   -7.07517e+01    3.43087e-06

           Step           Time
       42515000    85030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54700e+03    1.83323e+04    1.24719e+04    1.02535e+03   -2.98511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38928e+03    1.04117e+05    2.79459e+05   -1.71421e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21355e+04   -1.73232e+06    3.47949e+05   -1.38437e+06   -1.10857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.10829e+02   -1.42643e+02    3.48834e-06

           Step           Time
       42520000    85040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80526e+03    1.83732e+04    1.25637e+04    1.13821e+03   -3.04200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45805e+03    1.03952e+05    2.77856e+05   -1.71701e+04   -2.14377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20896e+04   -1.72575e+06    3.48412e+05   -1.37734e+06   -1.10854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.11518e+02    1.02050e+01    3.57317e-06

           Step           Time
       42525000    85050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62686e+03    1.84467e+04    1.24658e+04    1.07180e+03   -3.04708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54817e+03    1.04019e+05    2.79228e+05   -1.71667e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21616e+04   -1.72935e+06    3.49961e+05   -1.37939e+06   -1.10853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14077e+02   -2.11436e+02    5.28081e+01    3.69695e-06

           Step           Time
       42530000    85060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36320e+03    1.81727e+04    1.24234e+04    1.06593e+03   -3.07492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64833e+03    1.03864e+05    2.79325e+05   -1.71599e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21479e+04   -1.73134e+06    3.48414e+05   -1.38293e+06   -1.10852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.11269e+02    2.83657e+01    3.64607e-06

           Step           Time
       42535000    85070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52079e+03    1.81505e+04    1.26131e+04    1.14625e+03   -3.08614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52711e+03    1.04027e+05    2.79017e+05   -1.71956e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19991e+04   -1.72982e+06    3.50668e+05   -1.37916e+06   -1.10851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14710e+02   -2.12146e+02    1.74069e+01    3.71817e-06

           Step           Time
       42540000    85080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52147e+03    1.83744e+04    1.23389e+04    1.08903e+03   -3.03688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55162e+03    1.03885e+05    2.80020e+05   -1.72081e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22019e+04   -1.73003e+06    3.48404e+05   -1.38162e+06   -1.10844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.12455e+02    7.60640e+01    3.64017e-06

           Step           Time
       42545000    85090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51780e+03    1.81075e+04    1.25020e+04    1.06453e+03   -3.01165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48641e+03    1.04371e+05    2.80304e+05   -1.71700e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21071e+04   -1.73076e+06    3.48603e+05   -1.38215e+06   -1.10842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11517e+02    6.11302e+01    3.50906e-06

           Step           Time
       42550000    85100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87255e+03    1.81806e+04    1.24135e+04    1.03902e+03   -3.00532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36396e+03    1.03536e+05    2.80590e+05   -1.71761e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20608e+04   -1.73185e+06    3.48731e+05   -1.38312e+06   -1.10843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.11666e+02    3.54914e+01    3.62381e-06

           Step           Time
       42555000    85110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77136e+03    1.81717e+04    1.23008e+04    1.08989e+03   -2.97990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50997e+03    1.04000e+05    2.79871e+05   -1.71550e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21812e+04   -1.72888e+06    3.47884e+05   -1.38100e+06   -1.10834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.11148e+02    3.37798e+01    3.61198e-06

           Step           Time
       42560000    85120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53067e+03    1.85260e+04    1.25577e+04    1.06504e+03   -3.04504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54687e+03    1.03626e+05    2.79360e+05   -1.71737e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19419e+04   -1.73030e+06    3.50322e+05   -1.37998e+06   -1.10832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14400e+02   -2.11607e+02    5.65236e+00    3.62945e-06

           Step           Time
       42565000    85130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70205e+03    1.82669e+04    1.25312e+04    1.04757e+03   -3.01493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44827e+03    1.03841e+05    2.78894e+05   -1.71316e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21341e+04   -1.72985e+06    3.47593e+05   -1.38226e+06   -1.10829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.10574e+02   -1.32286e+02    3.52617e-06

           Step           Time
       42570000    85140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63091e+03    1.81037e+04    1.23828e+04    1.11441e+03   -2.88808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61221e+03    1.04022e+05    2.79354e+05   -1.71620e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22205e+04   -1.72924e+06    3.49030e+05   -1.38021e+06   -1.10828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11319e+02    3.34839e+01    3.58828e-06

           Step           Time
       42575000    85150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26187e+03    1.79546e+04    1.25245e+04    1.10670e+03   -2.95717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51753e+03    1.03596e+05    2.78953e+05   -1.71661e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21385e+04   -1.73206e+06    3.48972e+05   -1.38308e+06   -1.10832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11420e+02   -2.72897e+01    3.61105e-06

           Step           Time
       42580000    85160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58305e+03    1.79924e+04    1.25791e+04    1.14874e+03   -3.15159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47427e+03    1.03988e+05    2.81338e+05   -1.71946e+04   -2.15354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22311e+04   -1.73256e+06    3.48392e+05   -1.38417e+06   -1.10822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.12123e+02    5.66971e+00    3.54012e-06

           Step           Time
       42585000    85170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26210e+03    1.84648e+04    1.25675e+04    1.06524e+03   -3.04946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51230e+03    1.04252e+05    2.80112e+05   -1.71562e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22284e+04   -1.72897e+06    3.50808e+05   -1.37816e+06   -1.10821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14837e+02   -2.11177e+02    7.06408e+01    3.71008e-06

           Step           Time
       42590000    85180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66722e+03    1.83215e+04    1.25858e+04    1.23002e+03   -2.98393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44394e+03    1.04441e+05    2.80900e+05   -1.71960e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20924e+04   -1.72892e+06    3.49812e+05   -1.37910e+06   -1.10816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13942e+02   -2.12157e+02    1.05053e+02    3.59190e-06

           Step           Time
       42595000    85190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20159e+03    1.83396e+04    1.26757e+04    1.06635e+03   -3.07285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53555e+03    1.04321e+05    2.79053e+05   -1.71758e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21600e+04   -1.72955e+06    3.50078e+05   -1.37947e+06   -1.10817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14181e+02   -2.11660e+02    8.07816e+01    3.47480e-06

           Step           Time
       42600000    85200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65035e+03    1.85170e+04    1.27597e+04    1.17623e+03   -2.88310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34048e+03    1.04012e+05    2.78154e+05   -1.71719e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21604e+04   -1.72886e+06    3.49640e+05   -1.37922e+06   -1.10814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.11563e+02   -7.22908e+01    3.66618e-06

           Step           Time
       42605000    85210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67374e+03    1.86168e+04    1.24558e+04    1.07737e+03   -3.06056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51039e+03    1.04262e+05    2.78807e+05   -1.71618e+04   -2.14568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22171e+04   -1.72628e+06    3.50405e+05   -1.37588e+06   -1.10808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14475e+02   -2.11314e+02    3.41661e+01    3.40565e-06

           Step           Time
       42610000    85220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59862e+03    1.82461e+04    1.23080e+04    1.01562e+03   -3.03827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44781e+03    1.04264e+05    2.80517e+05   -1.71631e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22119e+04   -1.73052e+06    3.49182e+05   -1.38134e+06   -1.10803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11347e+02    3.25147e+01    3.68166e-06

           Step           Time
       42615000    85230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60862e+03    1.83049e+04    1.23686e+04    1.05036e+03   -3.01286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.24192e+03    1.04462e+05    2.80864e+05   -1.71822e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22313e+04   -1.73058e+06    3.48229e+05   -1.38235e+06   -1.10800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.11817e+02    6.47986e+01    3.56812e-06

           Step           Time
       42620000    85240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52201e+03    1.80723e+04    1.23424e+04    1.06365e+03   -3.06226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51207e+03    1.04036e+05    2.80972e+05   -1.71541e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20913e+04   -1.73048e+06    3.47156e+05   -1.38332e+06   -1.10799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11559e+02   -2.11124e+02    6.82627e+01    3.52680e-06

           Step           Time
       42625000    85250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43372e+03    1.81363e+04    1.23219e+04    1.05722e+03   -2.96718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55757e+03    1.04383e+05    2.79594e+05   -1.71753e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21857e+04   -1.73084e+06    3.47632e+05   -1.38321e+06   -1.10796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11986e+02   -2.11647e+02    2.25472e+01    3.60711e-06

           Step           Time
       42630000    85260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85977e+03    1.85312e+04    1.24730e+04    1.06291e+03   -3.02709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38616e+03    1.04194e+05    2.78009e+05   -1.72063e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21396e+04   -1.73003e+06    3.49805e+05   -1.38023e+06   -1.10792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.12411e+02   -1.86067e+01    3.61439e-06

           Step           Time
       42635000    85270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41572e+03    1.86245e+04    1.24586e+04    1.12456e+03   -3.10442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46574e+03    1.04476e+05    2.77243e+05   -1.71768e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21409e+04   -1.72734e+06    3.49455e+05   -1.37789e+06   -1.10790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.11683e+02   -4.07986e+01    3.85106e-06

           Step           Time
       42640000    85280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39921e+03    1.85349e+04    1.24400e+04    1.09455e+03   -2.94662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57676e+03    1.03874e+05    2.80407e+05   -1.71842e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21214e+04   -1.72888e+06    3.49664e+05   -1.37922e+06   -1.10789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.11866e+02    1.24916e+02    3.73931e-06

           Step           Time
       42645000    85290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59377e+03    1.85673e+04    1.25230e+04    1.00775e+03   -3.05526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40461e+03    1.03817e+05    2.77413e+05   -1.71402e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19677e+04   -1.72921e+06    3.48194e+05   -1.38102e+06   -1.10780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.10783e+02   -1.29094e+02    3.65623e-06

           Step           Time
       42650000    85300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46461e+03    1.87525e+04    1.23147e+04    1.06056e+03   -3.02999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41054e+03    1.04489e+05    2.78398e+05   -1.71141e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21228e+04   -1.72971e+06    3.48513e+05   -1.38119e+06   -1.10778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.10143e+02   -9.36739e+01    3.74557e-06

           Step           Time
       42655000    85310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45036e+03    1.86491e+04    1.24182e+04    1.08503e+03   -3.08732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58378e+03    1.03885e+05    2.79200e+05   -1.71589e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20376e+04   -1.73024e+06    3.49207e+05   -1.38104e+06   -1.10777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11244e+02    4.50133e+01    3.52576e-06

           Step           Time
       42660000    85320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71052e+03    1.82584e+04    1.24863e+04    1.10903e+03   -2.99914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49561e+03    1.04598e+05    2.77865e+05   -1.71718e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21878e+04   -1.72980e+06    3.48212e+05   -1.38159e+06   -1.10772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11561e+02   -6.18999e+01    3.55354e-06

           Step           Time
       42665000    85330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42048e+03    1.82843e+04    1.24189e+04    1.13685e+03   -3.02774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44789e+03    1.04324e+05    2.79910e+05   -1.71502e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21563e+04   -1.72989e+06    3.50455e+05   -1.37944e+06   -1.10776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14520e+02   -2.11028e+02    3.68960e+01    3.77255e-06

           Step           Time
       42670000    85340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63027e+03    1.82957e+04    1.25002e+04    1.12194e+03   -3.02797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46033e+03    1.04946e+05    2.79304e+05   -1.71703e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18947e+04   -1.72869e+06    3.48244e+05   -1.38045e+06   -1.10770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.11523e+02    2.26173e+01    3.63565e-06

           Step           Time
       42675000    85350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51139e+03    1.86183e+04    1.25706e+04    1.09374e+03   -2.92371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55464e+03    1.04511e+05    2.77828e+05   -1.71705e+04   -2.14461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20774e+04   -1.72594e+06    3.50344e+05   -1.37560e+06   -1.10770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14420e+02   -2.11529e+02   -1.36937e+01    3.74938e-06

           Step           Time
       42680000    85360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31173e+03    1.85575e+04    1.24026e+04    1.08527e+03   -2.95179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40510e+03    1.04262e+05    2.82960e+05   -1.71760e+04   -2.15366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20971e+04   -1.73071e+06    3.48502e+05   -1.38220e+06   -1.10768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11664e+02    1.98015e+02    3.54574e-06

           Step           Time
       42685000    85370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53157e+03    1.84400e+04    1.27058e+04    1.05618e+03   -2.99029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45667e+03    1.04580e+05    2.79116e+05   -1.71621e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22593e+04   -1.72971e+06    3.49349e+05   -1.38036e+06   -1.10764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11321e+02    2.27506e+01    3.89859e-06

           Step           Time
       42690000    85380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64389e+03    1.86990e+04    1.21621e+04    1.12825e+03   -2.94775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47221e+03    1.03931e+05    2.79086e+05   -1.71057e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21507e+04   -1.72656e+06    3.50282e+05   -1.37628e+06   -1.10758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14365e+02   -2.09938e+02    4.35871e+01    3.60270e-06

           Step           Time
       42695000    85390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47157e+03    1.83630e+04    1.26121e+04    1.11582e+03   -2.96148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40469e+03    1.04231e+05    2.79451e+05   -1.71915e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20301e+04   -1.73066e+06    3.48844e+05   -1.38182e+06   -1.10758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.12045e+02    2.02496e+01    3.49873e-06

           Step           Time
       42700000    85400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81371e+03    1.78790e+04    1.23801e+04    9.88028e+02   -3.06465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56769e+03    1.04033e+05    2.80861e+05   -1.71621e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22621e+04   -1.73080e+06    3.46971e+05   -1.38383e+06   -1.10752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11393e+02   -2.11323e+02    3.21251e+01    3.52678e-06

           Step           Time
       42705000    85410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63862e+03    1.85197e+04    1.24765e+04    1.16442e+03   -3.14301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39917e+03    1.04558e+05    2.77622e+05   -1.71051e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21582e+04   -1.72711e+06    3.50927e+05   -1.37618e+06   -1.10751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14944e+02   -2.09921e+02   -1.09862e+02    3.55562e-06

           Step           Time
       42710000    85420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61729e+03    1.83550e+04    1.25167e+04    1.10006e+03   -2.94824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63144e+03    1.04342e+05    2.79222e+05   -1.70966e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21820e+04   -1.72858e+06    3.49415e+05   -1.37916e+06   -1.10744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.09714e+02   -3.04056e+01    3.62348e-06

           Step           Time
       42715000    85430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53982e+03    1.80473e+04    1.23078e+04    1.06471e+03   -2.90595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41963e+03    1.04361e+05    2.80038e+05   -1.71401e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.73045e+06    3.48054e+05   -1.38240e+06   -1.10742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.10782e+02   -7.97988e+00    3.52502e-06

           Step           Time
       42720000    85440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49057e+03    1.80160e+04    1.23552e+04    1.06038e+03   -3.03495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50910e+03    1.04119e+05    2.80679e+05   -1.71385e+04   -2.15267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20263e+04   -1.73259e+06    3.47853e+05   -1.38474e+06   -1.10741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.10741e+02   -1.66188e+00    3.48648e-06

           Step           Time
       42725000    85450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70657e+03    1.86071e+04    1.25808e+04    1.09909e+03   -3.04774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44869e+03    1.04552e+05    2.79526e+05   -1.71271e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22565e+04   -1.72961e+06    3.49118e+05   -1.38049e+06   -1.10734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10463e+02   -3.07422e+01    3.52423e-06

           Step           Time
       42730000    85460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76285e+03    1.84563e+04    1.24293e+04    1.08088e+03   -2.88016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44588e+03    1.03714e+05    2.78688e+05   -1.71610e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20587e+04   -1.73001e+06    3.50167e+05   -1.37984e+06   -1.10733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14262e+02   -2.11296e+02   -8.53992e+01    3.53729e-06

           Step           Time
       42735000    85470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65123e+03    1.83698e+04    1.24129e+04    1.09346e+03   -2.99599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50873e+03    1.04198e+05    2.78436e+05   -1.71624e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20661e+04   -1.72913e+06    3.48648e+05   -1.38049e+06   -1.10728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11329e+02   -4.05500e+01    3.53531e-06

           Step           Time
       42740000    85480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84679e+03    1.87243e+04    1.25291e+04    1.09870e+03   -3.00264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46385e+03    1.03999e+05    2.78799e+05   -1.72010e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22069e+04   -1.72929e+06    3.48528e+05   -1.38076e+06   -1.10722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.12279e+02   -5.38721e+00    3.37250e-06

           Step           Time
       42745000    85490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53561e+03    1.82965e+04    1.25218e+04    1.16278e+03   -2.95742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52118e+03    1.04629e+05    2.80328e+05   -1.71824e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21351e+04   -1.72940e+06    3.48451e+05   -1.38095e+06   -1.10720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11822e+02    1.03925e+02    3.60220e-06

           Step           Time
       42750000    85500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40316e+03    1.82363e+04    1.23823e+04    1.10561e+03   -3.00354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54701e+03    1.04544e+05    2.78737e+05   -1.71218e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19532e+04   -1.72996e+06    3.48234e+05   -1.38173e+06   -1.10722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.10332e+02   -4.19579e+01    3.50588e-06

           Step           Time
       42755000    85510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47151e+03    1.82529e+04    1.25577e+04    1.06670e+03   -2.95749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53405e+03    1.04514e+05    2.80707e+05   -1.71932e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21097e+04   -1.73130e+06    3.48542e+05   -1.38276e+06   -1.10712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.12087e+02    2.61751e+01    3.68966e-06

           Step           Time
       42760000    85520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58510e+03    1.83901e+04    1.24127e+04    1.11532e+03   -2.97074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48418e+03    1.04318e+05    2.77885e+05   -1.71015e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.73014e+06    3.47049e+05   -1.38309e+06   -1.10712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11463e+02   -2.09834e+02   -1.60723e+02    3.60861e-06

           Step           Time
       42765000    85530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49731e+03    1.82520e+04    1.24083e+04    1.07138e+03   -3.01929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50578e+03    1.04935e+05    2.81539e+05   -1.71860e+04   -2.15463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22111e+04   -1.73241e+06    3.48142e+05   -1.38427e+06   -1.10707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.11911e+02    9.56366e+01    3.53097e-06

           Step           Time
       42770000    85540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71242e+03    1.86280e+04    1.24700e+04    1.05738e+03   -3.04449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43055e+03    1.03833e+05    2.79538e+05   -1.71478e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22005e+04   -1.72812e+06    3.47641e+05   -1.38048e+06   -1.10704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.10970e+02    2.10266e+01    3.64204e-06

           Step           Time
       42775000    85550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59525e+03    1.84538e+04    1.25127e+04    1.15372e+03   -3.12062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50200e+03    1.04080e+05    2.80612e+05   -1.71875e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19913e+04   -1.73069e+06    3.49846e+05   -1.38084e+06   -1.10704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.11947e+02    6.53819e+01    3.61628e-06

           Step           Time
       42780000    85560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44896e+03    1.85777e+04    1.24081e+04    1.11945e+03   -3.06495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56701e+03    1.03873e+05    2.81027e+05   -1.71582e+04   -2.15156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20383e+04   -1.73072e+06    3.49699e+05   -1.38102e+06   -1.10699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.11227e+02    7.34653e+01    3.62835e-06

           Step           Time
       42785000    85570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51514e+03    1.83031e+04    1.24109e+04    1.11703e+03   -3.01437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53735e+03    1.04355e+05    2.79814e+05   -1.71593e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20941e+04   -1.72930e+06    3.49601e+05   -1.37970e+06   -1.10698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.11254e+02    4.92518e+00    3.64584e-06

           Step           Time
       42790000    85580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43459e+03    1.84608e+04    1.24674e+04    1.14156e+03   -3.04203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52249e+03    1.03856e+05    2.79719e+05   -1.71753e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22946e+04   -1.72800e+06    3.49650e+05   -1.37835e+06   -1.10695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.11647e+02    1.16440e+02    3.60556e-06

           Step           Time
       42795000    85590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46269e+03    1.84132e+04    1.25116e+04    1.15579e+03   -3.07615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56264e+03    1.03660e+05    2.78401e+05   -1.71872e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19954e+04   -1.73096e+06    3.47833e+05   -1.38313e+06   -1.10692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.11940e+02   -7.78296e+00    3.58400e-06

           Step           Time
       42800000    85600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91030e+03    1.84033e+04    1.24734e+04    1.10793e+03   -3.05453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49599e+03    1.04055e+05    2.79411e+05   -1.71784e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20720e+04   -1.72951e+06    3.47984e+05   -1.38153e+06   -1.10687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.11723e+02   -2.71731e+01    3.66144e-06

           Step           Time
       42805000    85610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64465e+03    1.83224e+04    1.23476e+04    1.03986e+03   -3.11710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53776e+03    1.04046e+05    2.81632e+05   -1.71948e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22937e+04   -1.73068e+06    3.48247e+05   -1.38243e+06   -1.10686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.12127e+02    1.51518e+02    3.69467e-06

           Step           Time
       42810000    85620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44024e+03    1.83251e+04    1.24712e+04    1.05209e+03   -3.06324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50734e+03    1.04159e+05    2.78780e+05   -1.71520e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21418e+04   -1.73042e+06    3.49003e+05   -1.38141e+06   -1.10690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11075e+02   -5.49048e+01    3.51545e-06

           Step           Time
       42815000    85630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67049e+03    1.83936e+04    1.23616e+04    9.92574e+02   -3.07520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43564e+03    1.03691e+05    2.80269e+05   -1.72054e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20968e+04   -1.73016e+06    3.50279e+05   -1.37988e+06   -1.10683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14362e+02   -2.12389e+02    6.82219e+01    3.81619e-06

           Step           Time
       42820000    85640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42012e+03    1.82727e+04    1.25585e+04    1.18982e+03   -2.93234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64125e+03    1.04503e+05    2.78207e+05   -1.71615e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21285e+04   -1.72777e+06    3.49903e+05   -1.37786e+06   -1.10680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14024e+02   -2.11308e+02    8.66964e+01    3.70184e-06

           Step           Time
       42825000    85650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85996e+03    1.82905e+04    1.24756e+04    1.13240e+03   -3.03532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37203e+03    1.04635e+05    2.76964e+05   -1.71199e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21004e+04   -1.73009e+06    3.48280e+05   -1.38181e+06   -1.10673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.10286e+02   -1.78874e+02    3.55538e-06

           Step           Time
       42830000    85660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47914e+03    1.79281e+04    1.23359e+04    1.10859e+03   -2.99067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38014e+03    1.04387e+05    2.80891e+05   -1.71521e+04   -2.15201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21703e+04   -1.73147e+06    3.47814e+05   -1.38366e+06   -1.10674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.11076e+02   -4.62684e+01    3.61031e-06

           Step           Time
       42835000    85670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70849e+03    1.84838e+04    1.24295e+04    1.05619e+03   -2.93894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43473e+03    1.04078e+05    2.78284e+05   -1.71651e+04   -2.14542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21526e+04   -1.72690e+06    3.49112e+05   -1.37778e+06   -1.10670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11395e+02    1.22723e+01    3.51770e-06

           Step           Time
       42840000    85680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54784e+03    1.84894e+04    1.23900e+04    1.02940e+03   -2.99534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56134e+03    1.03472e+05    2.78929e+05   -1.71317e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20633e+04   -1.72889e+06    3.47034e+05   -1.38185e+06   -1.10668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11449e+02   -2.10575e+02    1.35904e+01    3.55126e-06

           Step           Time
       42845000    85690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73961e+03    1.84650e+04    1.23632e+04    1.11627e+03   -2.97230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43854e+03    1.03912e+05    2.78739e+05   -1.71468e+04   -2.14754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20683e+04   -1.72882e+06    3.47935e+05   -1.38088e+06   -1.10664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.10946e+02   -1.48130e+01    3.37432e-06

           Step           Time
       42850000    85700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59550e+03    1.83103e+04    1.23340e+04    1.10683e+03   -2.98176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46619e+03    1.04031e+05    2.77622e+05   -1.71512e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20354e+04   -1.73109e+06    3.46690e+05   -1.38440e+06   -1.10660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11141e+02   -2.11054e+02   -1.09337e+02    3.43008e-06

           Step           Time
       42855000    85710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57616e+03    1.83800e+04    1.22607e+04    1.10349e+03   -2.95475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54623e+03    1.04073e+05    2.79334e+05   -1.71555e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22554e+04   -1.72844e+06    3.48932e+05   -1.37951e+06   -1.10655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11159e+02    6.21904e+01    3.53730e-06

           Step           Time
       42860000    85720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53281e+03    1.85885e+04    1.24716e+04    1.05946e+03   -2.96075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51477e+03    1.03656e+05    2.79509e+05   -1.71069e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21789e+04   -1.73093e+06    3.49083e+05   -1.38184e+06   -1.10655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.09966e+02   -5.07399e+01    3.79244e-06

           Step           Time
       42865000    85730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58774e+03    1.87513e+04    1.24646e+04    1.05496e+03   -2.94591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57893e+03    1.03842e+05    2.79984e+05   -1.71886e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19134e+04   -1.72944e+06    3.49657e+05   -1.37979e+06   -1.10647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.11975e+02    9.11300e+01    3.53119e-06

           Step           Time
       42870000    85740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60013e+03    1.81698e+04    1.24880e+04    1.13337e+03   -2.98538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55659e+03    1.03845e+05    2.79095e+05   -1.71625e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23776e+04   -1.72752e+06    3.48773e+05   -1.37875e+06   -1.10647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11331e+02    6.46112e+01    3.60576e-06

           Step           Time
       42875000    85750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69633e+03    1.79899e+04    1.24815e+04    1.10477e+03   -3.09283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45241e+03    1.04277e+05    2.79130e+05   -1.71081e+04   -2.14619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20620e+04   -1.72719e+06    3.48138e+05   -1.37905e+06   -1.10643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.09996e+02   -7.85351e+01    3.56317e-06

           Step           Time
       42880000    85760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33441e+03    1.78708e+04    1.23866e+04    1.19338e+03   -2.95675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62557e+03    1.04060e+05    2.78282e+05   -1.71536e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20122e+04   -1.73122e+06    3.47562e+05   -1.38366e+06   -1.10640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11924e+02   -2.11114e+02   -2.35930e+01    3.51587e-06

           Step           Time
       42885000    85770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48956e+03    1.83875e+04    1.24101e+04    9.52206e+02   -3.05787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50057e+03    1.04077e+05    2.75484e+05   -1.71266e+04   -2.14341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22642e+04   -1.72803e+06    3.50679e+05   -1.37735e+06   -1.10643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14721e+02   -2.10449e+02   -1.31410e+02    3.74024e-06

           Step           Time
       42890000    85780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58354e+03    1.81853e+04    1.23917e+04    1.06158e+03   -3.02342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46030e+03    1.04611e+05    2.79188e+05   -1.71309e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22394e+04   -1.73052e+06    3.47651e+05   -1.38287e+06   -1.10632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.10555e+02   -3.75634e+01    3.68371e-06

           Step           Time
       42895000    85790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39393e+03    1.83571e+04    1.24476e+04    1.08890e+03   -2.89861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42294e+03    1.04163e+05    2.80832e+05   -1.71718e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20667e+04   -1.72947e+06    3.48621e+05   -1.38085e+06   -1.10632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11561e+02    8.45099e+01    3.59140e-06

           Step           Time
       42900000    85800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60600e+03    1.86444e+04    1.26012e+04    1.11525e+03   -3.00679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53299e+03    1.03811e+05    2.80072e+05   -1.71626e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22516e+04   -1.72855e+06    3.48401e+05   -1.38015e+06   -1.10622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11334e+02    7.50593e+01    3.43652e-06

           Step           Time
       42905000    85810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42282e+03    1.83375e+04    1.24171e+04    1.07387e+03   -2.87604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49694e+03    1.03853e+05    2.78841e+05   -1.71639e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.73012e+06    3.49114e+05   -1.38101e+06   -1.10622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.11367e+02    2.42547e+01    3.63118e-06

           Step           Time
       42910000    85820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65312e+03    1.81289e+04    1.24658e+04    1.07856e+03   -2.98816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54123e+03    1.04365e+05    2.79420e+05   -1.72087e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19957e+04   -1.72902e+06    3.48697e+05   -1.38033e+06   -1.10622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.12471e+02    9.88921e+01    3.57864e-06

           Step           Time
       42915000    85830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57479e+03    1.84067e+04    1.23374e+04    1.06901e+03   -2.98600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48731e+03    1.04276e+05    2.78112e+05   -1.71327e+04   -2.14650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22279e+04   -1.72812e+06    3.48339e+05   -1.37979e+06   -1.10620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10599e+02    1.49285e+01    3.50789e-06

           Step           Time
       42920000    85840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62462e+03    1.86882e+04    1.24330e+04    1.10692e+03   -3.01494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45547e+03    1.03570e+05    2.81532e+05   -1.71635e+04   -2.15160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20665e+04   -1.73030e+06    3.49901e+05   -1.38040e+06   -1.10613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14022e+02   -2.11358e+02   -1.06977e-01    3.61817e-06

           Step           Time
       42925000    85850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52379e+03    1.82617e+04    1.26750e+04    1.17441e+03   -2.93096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54562e+03    1.03529e+05    2.80106e+05   -1.71647e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21735e+04   -1.72976e+06    3.48000e+05   -1.38176e+06   -1.10610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.11385e+02    7.21767e+01    3.55795e-06

           Step           Time
       42930000    85860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40943e+03    1.82679e+04    1.24843e+04    1.11764e+03   -2.87376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69065e+03    1.04110e+05    2.77027e+05   -1.71949e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.73009e+06    3.48551e+05   -1.38154e+06   -1.10609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.12129e+02    1.21078e+01    3.44909e-06

           Step           Time
       42935000    85870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44471e+03    1.76942e+04    1.23950e+04    1.03255e+03   -2.94400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59933e+03    1.04391e+05    2.78687e+05   -1.72063e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20629e+04   -1.73177e+06    3.46988e+05   -1.38479e+06   -1.10609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11408e+02   -2.12411e+02    1.95279e+01    3.58780e-06

           Step           Time
       42940000    85880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77294e+03    1.83618e+04    1.26058e+04    1.05090e+03   -2.95270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55338e+03    1.03652e+05    2.81170e+05   -1.71251e+04   -2.15083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22871e+04   -1.72945e+06    3.50412e+05   -1.37904e+06   -1.10599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14481e+02   -2.10414e+02    4.39418e+01    3.58822e-06

           Step           Time
       42945000    85890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55752e+03    1.82167e+04    1.25779e+04    1.10205e+03   -3.00795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48018e+03    1.04117e+05    2.80146e+05   -1.71457e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20228e+04   -1.73078e+06    3.49341e+05   -1.38144e+06   -1.10600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10918e+02    3.13816e+01    3.56708e-06

           Step           Time
       42950000    85900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63391e+03    1.79645e+04    1.26479e+04    1.07612e+03   -3.00173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51970e+03    1.04090e+05    2.80116e+05   -1.72059e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20888e+04   -1.72992e+06    3.49858e+05   -1.38006e+06   -1.10598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13984e+02   -2.12401e+02    8.06825e+01    3.60574e-06

           Step           Time
       42955000    85910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50138e+03    1.83289e+04    1.25125e+04    1.09222e+03   -3.03049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55958e+03    1.03837e+05    2.80014e+05   -1.71429e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20545e+04   -1.73082e+06    3.48831e+05   -1.38199e+06   -1.10594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10851e+02   -2.70750e+01    3.53295e-06

           Step           Time
       42960000    85920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50100e+03    1.83368e+04    1.24315e+04    1.06952e+03   -2.93259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43652e+03    1.04239e+05    2.78619e+05   -1.71922e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20627e+04   -1.73057e+06    3.48217e+05   -1.38236e+06   -1.10593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.12062e+02   -6.81759e+00    3.66682e-06

           Step           Time
       42965000    85930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51776e+03    1.83814e+04    1.24224e+04    1.00588e+03   -2.87708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52708e+03    1.04339e+05    2.81479e+05   -1.71677e+04   -2.15086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23060e+04   -1.72892e+06    3.47785e+05   -1.38114e+06   -1.10586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.11461e+02    7.84732e+01    3.63080e-06

           Step           Time
       42970000    85940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66667e+03    1.80939e+04    1.23755e+04    1.07141e+03   -2.86414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47048e+03    1.04373e+05    2.79878e+05   -1.71833e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21287e+04   -1.72926e+06    3.48480e+05   -1.38078e+06   -1.10586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.11843e+02    1.48515e+01    3.50965e-06

           Step           Time
       42975000    85950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55535e+03    1.81643e+04    1.24204e+04    1.09140e+03   -2.97418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60015e+03    1.04292e+05    2.80882e+05   -1.71870e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21610e+04   -1.72933e+06    3.51066e+05   -1.37826e+06   -1.10583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15068e+02   -2.11935e+02    1.13760e+02    3.72043e-06

           Step           Time
       42980000    85960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53721e+03    1.83567e+04    1.26401e+04    9.83861e+02   -2.97992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51960e+03    1.04802e+05    2.78311e+05   -1.71554e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22338e+04   -1.73014e+06    3.50765e+05   -1.37938e+06   -1.10585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14798e+02   -2.11157e+02   -6.49149e+01    3.78149e-06

           Step           Time
       42985000    85970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70237e+03    1.85159e+04    1.24695e+04    1.08201e+03   -2.90758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36873e+03    1.04087e+05    2.78708e+05   -1.71676e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20422e+04   -1.73044e+06    3.47835e+05   -1.38260e+06   -1.10576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12168e+02   -2.11459e+02   -3.78727e+01    3.58230e-06

           Step           Time
       42990000    85980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58136e+03    1.85208e+04    1.24113e+04    1.08122e+03   -2.92901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48866e+03    1.04864e+05    2.78435e+05   -1.71651e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22319e+04   -1.72883e+06    3.48635e+05   -1.38019e+06   -1.10570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11396e+02    4.40917e+01    3.71763e-06

           Step           Time
       42995000    85990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66649e+03    1.81383e+04    1.24251e+04    1.06941e+03   -2.91024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54743e+03    1.04487e+05    2.74631e+05   -1.71628e+04   -2.14505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.73007e+06    3.48047e+05   -1.38202e+06   -1.10572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11339e+02   -1.56727e+02    3.54185e-06

           Step           Time
       43000000    86000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43792e+03    1.79807e+04    1.24621e+04    1.04182e+03   -2.93318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47310e+03    1.04535e+05    2.77574e+05   -1.71212e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20675e+04   -1.73049e+06    3.47276e+05   -1.38321e+06   -1.10569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11667e+02   -2.10317e+02   -1.43068e+02    3.62629e-06

           Step           Time
       43005000    86010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45908e+03    1.82425e+04    1.25238e+04    1.08132e+03   -2.92238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51849e+03    1.04465e+05    2.80301e+05   -1.71758e+04   -2.15322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21463e+04   -1.73258e+06    3.46837e+05   -1.38575e+06   -1.10562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11273e+02   -2.11659e+02    3.77994e+01    3.49880e-06

           Step           Time
       43010000    86020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37802e+03    1.83167e+04    1.23541e+04    1.03233e+03   -2.88893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50639e+03    1.04286e+05    2.77802e+05   -1.71491e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19785e+04   -1.72997e+06    3.50216e+05   -1.37976e+06   -1.10562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14305e+02   -2.11004e+02   -3.86470e+00    3.45200e-06

           Step           Time
       43015000    86030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43379e+03    1.80810e+04    1.23849e+04    1.10045e+03   -2.87306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66420e+03    1.04776e+05    2.81329e+05   -1.71979e+04   -2.15376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19666e+04   -1.73210e+06    3.47984e+05   -1.38411e+06   -1.10558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.12205e+02    1.76722e+02    3.41866e-06

           Step           Time
       43020000    86040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48275e+03    1.86224e+04    1.24522e+04    1.16020e+03   -2.92524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45555e+03    1.04401e+05    2.77779e+05   -1.71129e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20682e+04   -1.72910e+06    3.48874e+05   -1.38023e+06   -1.10553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10115e+02   -5.20504e+01    3.57357e-06

           Step           Time
       43025000    86050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70571e+03    1.85746e+04    1.24647e+04    1.12598e+03   -2.96190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35653e+03    1.04291e+05    2.80326e+05   -1.71436e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18941e+04   -1.72882e+06    3.49429e+05   -1.37939e+06   -1.10552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.10866e+02   -3.25834e+00    3.64987e-06

           Step           Time
       43030000    86060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87312e+03    1.85522e+04    1.23400e+04    1.01616e+03   -3.00203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46004e+03    1.04017e+05    2.78366e+05   -1.71302e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.72882e+06    3.49691e+05   -1.37913e+06   -1.10549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.10538e+02   -1.50394e+01    3.52847e-06

           Step           Time
       43035000    86070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78942e+03    1.82358e+04    1.23692e+04    1.05096e+03   -2.90266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54240e+03    1.04315e+05    2.76424e+05   -1.71884e+04   -2.14656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19678e+04   -1.72996e+06    3.47663e+05   -1.38230e+06   -1.10544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.11970e+02   -5.72296e+01    3.53860e-06

           Step           Time
       43040000    86080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74544e+03    1.84873e+04    1.24296e+04    1.05900e+03   -2.92441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55352e+03    1.04387e+05    2.78906e+05   -1.71719e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21323e+04   -1.72874e+06    3.48453e+05   -1.38029e+06   -1.10540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11563e+02    1.68643e+01    3.46808e-06

           Step           Time
       43045000    86090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41928e+03    1.81871e+04    1.23496e+04    1.09141e+03   -2.98647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49837e+03    1.04378e+05    2.76955e+05   -1.72054e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21525e+04   -1.73100e+06    3.49221e+05   -1.38178e+06   -1.10544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.12388e+02   -9.80304e+01    3.38086e-06

           Step           Time
       43050000    86100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63056e+03    1.85095e+04    1.24486e+04    1.06839e+03   -2.97773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56792e+03    1.03654e+05    2.79909e+05   -1.71846e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20141e+04   -1.72847e+06    3.50619e+05   -1.37785e+06   -1.10540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14667e+02   -2.11875e+02    7.67477e+01    3.67997e-06

           Step           Time
       43055000    86110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51515e+03    1.83559e+04    1.24594e+04    1.13299e+03   -3.00331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40835e+03    1.04567e+05    2.79970e+05   -1.71965e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21798e+04   -1.73081e+06    3.48215e+05   -1.38260e+06   -1.10535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.12170e+02    1.54336e+01    3.40362e-06

           Step           Time
       43060000    86120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44218e+03    1.82939e+04    1.23619e+04    1.08548e+03   -2.88246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47016e+03    1.04558e+05    2.79447e+05   -1.71929e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22609e+04   -1.73084e+06    3.50202e+05   -1.38063e+06   -1.10536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14293e+02   -2.12080e+02    3.72278e+01    3.61778e-06

           Step           Time
       43065000    86130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80682e+03    1.83572e+04    1.24903e+04    1.13700e+03   -2.92863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.25924e+03    1.04048e+05    2.80791e+05   -1.71357e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21335e+04   -1.73152e+06    3.51313e+05   -1.38021e+06   -1.10530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15290e+02   -2.10673e+02   -9.03986e+01    3.55764e-06

           Step           Time
       43070000    86140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41496e+03    1.84182e+04    1.24270e+04    1.03096e+03   -2.99697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48655e+03    1.04294e+05    2.78577e+05   -1.71660e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20871e+04   -1.73030e+06    3.49688e+05   -1.38061e+06   -1.10530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.11418e+02    6.31217e+00    3.45113e-06

           Step           Time
       43075000    86150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52895e+03    1.79892e+04    1.25347e+04    1.12129e+03   -2.83482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44068e+03    1.04530e+05    2.78052e+05   -1.71763e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22243e+04   -1.73213e+06    3.47564e+05   -1.38456e+06   -1.10526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11925e+02   -2.11671e+02   -5.97381e+01    3.41651e-06

           Step           Time
       43080000    86160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47117e+03    1.85547e+04    1.24613e+04    1.05611e+03   -2.90294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51455e+03    1.04895e+05    2.77104e+05   -1.71765e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22741e+04   -1.72958e+06    3.50533e+05   -1.37905e+06   -1.10522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14589e+02   -2.11676e+02   -3.42149e+01    3.44900e-06

           Step           Time
       43085000    86170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86422e+03    1.87690e+04    1.23797e+04    1.09462e+03   -3.01173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32884e+03    1.04094e+05    2.79952e+05   -1.71523e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21584e+04   -1.72615e+06    3.48726e+05   -1.37742e+06   -1.10520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11082e+02    3.83537e+01    3.63161e-06

           Step           Time
       43090000    86180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50980e+03    1.82260e+04    1.22892e+04    1.16532e+03   -2.95690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43413e+03    1.04564e+05    2.78948e+05   -1.71587e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20364e+04   -1.73270e+06    3.47085e+05   -1.38562e+06   -1.10514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11496e+02   -2.11238e+02   -8.40262e+01    3.53179e-06

           Step           Time
       43095000    86190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39037e+03    1.80133e+04    1.23943e+04    1.09307e+03   -2.94103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47317e+03    1.04796e+05    2.79023e+05   -1.71888e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20563e+04   -1.73221e+06    3.47083e+05   -1.38513e+06   -1.10514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11493e+02   -2.11978e+02    3.07459e+00    3.44583e-06

           Step           Time
       43100000    86200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49177e+03    1.80510e+04    1.24030e+04    1.08367e+03   -3.06400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55973e+03    1.04809e+05    2.77959e+05   -1.71763e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19894e+04   -1.72991e+06    3.48572e+05   -1.38134e+06   -1.10510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.11673e+02   -3.11330e+01    3.56034e-06

           Step           Time
       43105000    86210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51176e+03    1.84408e+04    1.23827e+04    1.15728e+03   -2.98232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40659e+03    1.04576e+05    2.77649e+05   -1.71320e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22410e+04   -1.73094e+06    3.49690e+05   -1.38125e+06   -1.10508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.10583e+02   -9.47719e+01    3.62447e-06

           Step           Time
       43110000    86220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39543e+03    1.83658e+04    1.23850e+04    1.04885e+03   -3.03500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69126e+03    1.03994e+05    2.77280e+05   -1.71762e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22143e+04   -1.72980e+06    3.48620e+05   -1.38118e+06   -1.10504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11669e+02   -3.33688e+01    3.45644e-06

           Step           Time
       43115000    86230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61076e+03    1.83003e+04    1.23718e+04    1.15364e+03   -2.89628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46614e+03    1.05264e+05    2.78766e+05   -1.71702e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20486e+04   -1.72988e+06    3.49891e+05   -1.37999e+06   -1.10502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14013e+02   -2.11522e+02    2.60592e+01    3.40938e-06

           Step           Time
       43120000    86240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60952e+03    1.83489e+04    1.24457e+04    1.09787e+03   -2.99604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34605e+03    1.04555e+05    2.79226e+05   -1.71474e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20124e+04   -1.73150e+06    3.48960e+05   -1.38254e+06   -1.10497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10960e+02   -1.30080e+02    3.44777e-06

           Step           Time
       43125000    86250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48358e+03    1.81524e+04    1.22779e+04    1.13924e+03   -2.87732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50823e+03    1.04726e+05    2.79870e+05   -1.71581e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20259e+04   -1.73010e+06    3.47972e+05   -1.38213e+06   -1.10494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12291e+02   -2.11225e+02   -1.09132e+01    3.65420e-06

           Step           Time
       43130000    86260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26558e+03    1.80671e+04    1.26209e+04    1.06932e+03   -2.97670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53622e+03    1.05028e+05    2.78781e+05   -1.71427e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20471e+04   -1.73022e+06    3.47945e+05   -1.38227e+06   -1.10489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.10844e+02    2.64644e+01    3.51690e-06

           Step           Time
       43135000    86270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62825e+03    1.81947e+04    1.24790e+04    1.16400e+03   -3.00670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35062e+03    1.04262e+05    2.82854e+05   -1.71629e+04   -2.15559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21494e+04   -1.73268e+06    3.47530e+05   -1.38515e+06   -1.10484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.11342e+02    8.09272e+01    3.38407e-06

           Step           Time
       43140000    86280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41682e+03    1.82433e+04    1.25906e+04    1.03374e+03   -2.97666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57913e+03    1.04596e+05    2.79463e+05   -1.71373e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20553e+04   -1.73064e+06    3.47949e+05   -1.38269e+06   -1.10483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.10711e+02    3.85248e+01    3.50266e-06

           Step           Time
       43145000    86290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53661e+03    1.78175e+04    1.23943e+04    1.07303e+03   -2.85851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41560e+03    1.04229e+05    2.81634e+05   -1.71319e+04   -2.15378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20968e+04   -1.73257e+06    3.49817e+05   -1.38276e+06   -1.10484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13947e+02   -2.10581e+02    3.11998e+01    3.73987e-06

Writing checkpoint, step 43145400 at Thu Dec 14 07:29:24 2023


           Step           Time
       43150000    86300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48830e+03    1.81365e+04    1.24178e+04    1.13161e+03   -2.93701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48837e+03    1.04692e+05    2.79212e+05   -1.71378e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19650e+04   -1.73292e+06    3.49320e+05   -1.38360e+06   -1.10478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.10724e+02   -4.27400e+01    3.58750e-06

           Step           Time
       43155000    86310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40757e+03    1.82577e+04    1.23376e+04    1.12547e+03   -2.86217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54707e+03    1.04492e+05    2.77879e+05   -1.71708e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20860e+04   -1.72915e+06    3.49379e+05   -1.37977e+06   -1.10471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.11535e+02   -5.96012e+01    3.61760e-06

           Step           Time
       43160000    86320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47158e+03    1.83059e+04    1.25204e+04    1.07121e+03   -2.99991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53988e+03    1.04410e+05    2.80145e+05   -1.71368e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21359e+04   -1.72856e+06    3.48727e+05   -1.37983e+06   -1.10467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10700e+02    4.42768e+01    3.37333e-06

           Step           Time
       43165000    86330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43857e+03    1.87147e+04    1.24754e+04    1.09498e+03   -3.02694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57120e+03    1.04412e+05    2.77440e+05   -1.71298e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21620e+04   -1.72771e+06    3.49356e+05   -1.37836e+06   -1.10470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.10529e+02    1.18315e+00    3.45300e-06

           Step           Time
       43170000    86340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47069e+03    1.89748e+04    1.26733e+04    1.10071e+03   -3.01868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45277e+03    1.04548e+05    2.76662e+05   -1.72167e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20648e+04   -1.72948e+06    3.50395e+05   -1.37909e+06   -1.10466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14466e+02   -2.12666e+02   -4.99722e+01    3.47623e-06

           Step           Time
       43175000    86350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41495e+03    1.81653e+04    1.22514e+04    1.09590e+03   -2.80595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42277e+03    1.04150e+05    2.81521e+05   -1.72335e+04   -2.15339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.73218e+06    3.47063e+05   -1.38512e+06   -1.10457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11476e+02   -2.13082e+02    9.36247e+01    3.47046e-06

           Step           Time
       43180000    86360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41901e+03    1.82452e+04    1.23371e+04    1.08198e+03   -2.97464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43897e+03    1.04739e+05    2.77756e+05   -1.71627e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19687e+04   -1.72938e+06    3.49271e+05   -1.38011e+06   -1.10457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11337e+02   -3.99245e+01    3.49114e-06

           Step           Time
       43185000    86370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71653e+03    1.87415e+04    1.23891e+04    1.11356e+03   -3.02701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49651e+03    1.04871e+05    2.79353e+05   -1.71961e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.72843e+06    3.48373e+05   -1.38006e+06   -1.10450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.12158e+02    3.98432e+01    3.55651e-06

           Step           Time
       43190000    86380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83933e+03    1.80158e+04    1.25573e+04    1.05554e+03   -3.02424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49318e+03    1.04331e+05    2.80291e+05   -1.71972e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20541e+04   -1.72972e+06    3.48876e+05   -1.38084e+06   -1.10450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.12186e+02    1.90956e+01    3.61168e-06

           Step           Time
       43195000    86390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33752e+03    1.81916e+04    1.24377e+04    1.06897e+03   -2.88635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58065e+03    1.04979e+05    2.77748e+05   -1.71532e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21745e+04   -1.73032e+06    3.48726e+05   -1.38159e+06   -1.10443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11103e+02   -3.32541e+01    3.44841e-06

           Step           Time
       43200000    86400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43788e+03    1.82508e+04    1.26468e+04    1.18521e+03   -2.88074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55920e+03    1.04601e+05    2.80219e+05   -1.71092e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21261e+04   -1.72867e+06    3.48667e+05   -1.38000e+06   -1.10441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10023e+02    1.78264e+01    3.53582e-06

           Step           Time
       43205000    86410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52311e+03    1.88454e+04    1.24765e+04    1.11476e+03   -2.97099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55418e+03    1.04861e+05    2.79578e+05   -1.71521e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22290e+04   -1.72738e+06    3.49406e+05   -1.37797e+06   -1.10436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.11076e+02    4.39898e+01    3.48866e-06

           Step           Time
       43210000    86420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41257e+03    1.81303e+04    1.26000e+04    1.17011e+03   -3.01343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52685e+03    1.04798e+05    2.77798e+05   -1.71633e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20791e+04   -1.73053e+06    3.48917e+05   -1.38161e+06   -1.10436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11352e+02    8.93180e+00    3.73818e-06

           Step           Time
       43215000    86430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53432e+03    1.84369e+04    1.26442e+04    1.11887e+03   -3.05731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43438e+03    1.04377e+05    2.80352e+05   -1.71734e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21500e+04   -1.73042e+06    3.50563e+05   -1.37986e+06   -1.10433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14616e+02   -2.11600e+02    6.32209e+01    3.64728e-06

           Step           Time
       43220000    86440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49965e+03    1.83041e+04    1.26182e+04    1.13126e+03   -2.94891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48487e+03    1.04399e+05    2.79004e+05   -1.71508e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21855e+04   -1.72945e+06    3.49731e+05   -1.37972e+06   -1.10430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.11043e+02   -2.07433e+01    3.54707e-06

           Step           Time
       43225000    86450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30291e+03    1.82241e+04    1.26359e+04    1.08807e+03   -3.08388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56738e+03    1.04881e+05    2.79479e+05   -1.71568e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20637e+04   -1.72956e+06    3.49956e+05   -1.37961e+06   -1.10427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.11191e+02    7.53652e+01    3.62073e-06

           Step           Time
       43230000    86460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84429e+03    1.81620e+04    1.26683e+04    1.10788e+03   -2.91797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46810e+03    1.03953e+05    2.79052e+05   -1.71581e+04   -2.15022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22688e+04   -1.73077e+06    3.48916e+05   -1.38185e+06   -1.10424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11223e+02   -3.10058e+01    3.47001e-06

           Step           Time
       43235000    86470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73457e+03    1.84870e+04    1.24711e+04    1.26159e+03   -2.77890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45719e+03    1.03913e+05    2.79967e+05   -1.71732e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21607e+04   -1.72863e+06    3.49831e+05   -1.37880e+06   -1.10417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13960e+02   -2.11596e+02    9.60190e+01    3.63152e-06

           Step           Time
       43240000    86480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55804e+03    1.87760e+04    1.25843e+04    1.02805e+03   -2.90226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36405e+03    1.03832e+05    2.77934e+05   -1.71558e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19475e+04   -1.73028e+06    3.50721e+05   -1.37956e+06   -1.10418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14759e+02   -2.11166e+02   -8.74228e+01    3.61290e-06

           Step           Time
       43245000    86490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52103e+03    1.87226e+04    1.25613e+04    1.08813e+03   -3.01554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52121e+03    1.04170e+05    2.75880e+05   -1.71387e+04   -2.14431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23027e+04   -1.72770e+06    3.48953e+05   -1.37875e+06   -1.10410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10746e+02   -1.32668e+02    3.44060e-06

           Step           Time
       43250000    86500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47180e+03    1.84271e+04    1.25196e+04    1.08175e+03   -2.84999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49967e+03    1.04444e+05    2.78511e+05   -1.72041e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.72887e+06    3.50266e+05   -1.37860e+06   -1.10409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14350e+02   -2.12357e+02    1.70753e+01    3.61223e-06

           Step           Time
       43255000    86510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44596e+03    1.85023e+04    1.25503e+04    1.16194e+03   -3.00223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50104e+03    1.04253e+05    2.80226e+05   -1.71628e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21475e+04   -1.72882e+06    3.49537e+05   -1.37928e+06   -1.10409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11340e+02    1.22115e+02    3.64228e-06

           Step           Time
       43260000    86520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49443e+03    1.82057e+04    1.25824e+04    1.09000e+03   -2.90321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56825e+03    1.04121e+05    2.76546e+05   -1.71730e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21311e+04   -1.73171e+06    3.48333e+05   -1.38338e+06   -1.10406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11589e+02   -1.24117e+02    3.63247e-06

           Step           Time
       43265000    86530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68374e+03    1.80197e+04    1.26008e+04    1.07544e+03   -2.97881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52691e+03    1.04596e+05    2.80976e+05   -1.71954e+04   -2.15287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20017e+04   -1.73157e+06    3.49949e+05   -1.38162e+06   -1.10402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14066e+02   -2.12143e+02    1.01218e+02    3.54453e-06

           Step           Time
       43270000    86540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79710e+03    1.86154e+04    1.24882e+04    1.12692e+03   -2.93220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46791e+03    1.04358e+05    2.80887e+05   -1.71934e+04   -2.15251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20851e+04   -1.73081e+06    3.49252e+05   -1.38156e+06   -1.10396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.12093e+02    5.48684e+01    3.40252e-06

           Step           Time
       43275000    86550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70738e+03    1.81086e+04    1.24160e+04    1.04559e+03   -2.85595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36395e+03    1.04509e+05    2.76723e+05   -1.71725e+04   -2.14776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20605e+04   -1.73086e+06    3.49217e+05   -1.38164e+06   -1.10395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.11577e+02   -9.62130e+01    3.48453e-06

           Step           Time
       43280000    86560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73335e+03    1.85271e+04    1.23934e+04    1.06113e+03   -2.91252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57380e+03    1.04539e+05    2.80324e+05   -1.71981e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19645e+04   -1.73036e+06    3.47464e+05   -1.38290e+06   -1.10386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11835e+02   -2.12209e+02    9.89555e+01    3.51705e-06

           Step           Time
       43285000    86570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47859e+03    1.85584e+04    1.25978e+04    1.09309e+03   -2.87717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56425e+03    1.03908e+05    2.78841e+05   -1.71687e+04   -2.14626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21913e+04   -1.72708e+06    3.48545e+05   -1.37853e+06   -1.10389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11486e+02    6.86706e+01    3.51404e-06

           Step           Time
       43290000    86580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55337e+03    1.81371e+04    1.26679e+04    1.13005e+03   -2.98399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58000e+03    1.04699e+05    2.77834e+05   -1.71650e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22492e+04   -1.72912e+06    3.48890e+05   -1.38023e+06   -1.10387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.11393e+02   -1.63779e+01    3.60548e-06

           Step           Time
       43295000    86590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53625e+03    1.82031e+04    1.25495e+04    1.11782e+03   -2.92607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51854e+03    1.04455e+05    2.81131e+05   -1.71587e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20966e+04   -1.73002e+06    3.47509e+05   -1.38252e+06   -1.10384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.11237e+02    6.28724e+01    3.56236e-06

           Step           Time
       43300000    86600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31135e+03    1.87541e+04    1.25707e+04    1.09904e+03   -2.95786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43892e+03    1.04459e+05    2.78142e+05   -1.71777e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20210e+04   -1.72914e+06    3.48784e+05   -1.38036e+06   -1.10380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11707e+02    5.51560e+00    3.54794e-06

           Step           Time
       43305000    86610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34220e+03    1.79999e+04    1.25352e+04    1.00886e+03   -2.93543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59422e+03    1.04549e+05    2.82381e+05   -1.71693e+04   -2.15451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19671e+04   -1.73223e+06    3.48969e+05   -1.38327e+06   -1.10380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11498e+02    1.55506e+02    3.46305e-06

           Step           Time
       43310000    86620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49451e+03    1.82185e+04    1.27007e+04    1.09008e+03   -2.98586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54893e+03    1.04480e+05    2.81146e+05   -1.71516e+04   -2.15268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20771e+04   -1.73106e+06    3.47803e+05   -1.38326e+06   -1.10376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11064e+02    1.20473e+01    3.60444e-06

           Step           Time
       43315000    86630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63623e+03    1.79513e+04    1.25904e+04    1.09176e+03   -2.98250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52293e+03    1.04633e+05    2.81771e+05   -1.71752e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19804e+04   -1.72822e+06    3.49112e+05   -1.37910e+06   -1.10374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.11645e+02    1.43549e+02    3.80352e-06

           Step           Time
       43320000    86640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40638e+03    1.83119e+04    1.24411e+04    1.11962e+03   -2.99335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51833e+03    1.04324e+05    2.78009e+05   -1.71784e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21289e+04   -1.73090e+06    3.48937e+05   -1.38196e+06   -1.10375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11724e+02   -6.33708e+01    3.56019e-06

           Step           Time
       43325000    86650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.89115e+03    1.88472e+04    1.25458e+04    1.26535e+03   -2.99643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47871e+03    1.03969e+05    2.77946e+05   -1.71681e+04   -2.14366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20764e+04   -1.72481e+06    3.50294e+05   -1.37451e+06   -1.10368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14376e+02   -2.11470e+02   -3.30180e+01    3.63386e-06

           Step           Time
       43330000    86660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48294e+03    1.82612e+04    1.25888e+04    1.16173e+03   -2.86550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50933e+03    1.04305e+05    2.79978e+05   -1.71976e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18588e+04   -1.73096e+06    3.48860e+05   -1.38210e+06   -1.10363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.12196e+02    4.41704e+01    3.55098e-06

           Step           Time
       43335000    86670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55241e+03    1.82218e+04    1.26385e+04    1.14741e+03   -2.82389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44552e+03    1.04578e+05    2.80562e+05   -1.71719e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19696e+04   -1.72997e+06    3.47630e+05   -1.38234e+06   -1.10360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11984e+02   -2.11563e+02    9.60935e+01    3.62777e-06

           Step           Time
       43340000    86680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64930e+03    1.84009e+04    1.25316e+04    1.11897e+03   -2.89895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54364e+03    1.04021e+05    2.79028e+05   -1.71627e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20550e+04   -1.72957e+06    3.50264e+05   -1.37931e+06   -1.10360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14348e+02   -2.11337e+02    2.43633e+01    3.76520e-06

           Step           Time
       43345000    86690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49597e+03    1.85064e+04    1.25567e+04    1.16189e+03   -2.89345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43393e+03    1.04412e+05    2.80147e+05   -1.71792e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22621e+04   -1.72706e+06    3.48394e+05   -1.37867e+06   -1.10352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11742e+02    4.14619e+01    3.63000e-06

           Step           Time
       43350000    86700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36358e+03    1.82367e+04    1.24397e+04    1.12073e+03   -2.92658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51645e+03    1.04524e+05    2.80487e+05   -1.71483e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22781e+04   -1.72919e+06    3.47909e+05   -1.38128e+06   -1.10347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.10982e+02    8.29112e+01    3.80702e-06

           Step           Time
       43355000    86710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40899e+03    1.80580e+04    1.26535e+04    1.02948e+03   -2.96450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64350e+03    1.04577e+05    2.78432e+05   -1.71806e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.73189e+06    3.47343e+05   -1.38454e+06   -1.10346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11727e+02   -2.11778e+02   -2.32334e+01    3.42977e-06

           Step           Time
       43360000    86720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54410e+03    1.82101e+04    1.24668e+04    1.06492e+03   -3.02334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47720e+03    1.04890e+05    2.77195e+05   -1.71586e+04   -2.14646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22514e+04   -1.72855e+06    3.45989e+05   -1.38256e+06   -1.10338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10512e+02   -2.11237e+02   -4.46954e+01    3.49632e-06

           Step           Time
       43365000    86730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51043e+03    1.85598e+04    1.25514e+04    1.17579e+03   -2.88383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56808e+03    1.04310e+05    2.81041e+05   -1.71585e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22036e+04   -1.72873e+06    3.49386e+05   -1.37934e+06   -1.10337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.11234e+02    9.54907e+01    3.51133e-06

           Step           Time
       43370000    86740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62160e+03    1.82413e+04    1.25147e+04    1.15866e+03   -2.91486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44072e+03    1.04587e+05    2.76488e+05   -1.72120e+04   -2.14825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.73119e+06    3.48133e+05   -1.38306e+06   -1.10329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.12552e+02   -1.32876e+02    3.58342e-06

           Step           Time
       43375000    86750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47005e+03    1.86124e+04    1.24985e+04    1.10048e+03   -2.80322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40770e+03    1.04119e+05    2.80382e+05   -1.71812e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.73035e+06    3.48073e+05   -1.38228e+06   -1.10332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11793e+02    1.87443e+01    3.41909e-06

           Step           Time
       43380000    86760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64841e+03    1.79893e+04    1.23400e+04    1.14586e+03   -2.86941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44897e+03    1.04615e+05    2.80118e+05   -1.71787e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19921e+04   -1.73065e+06    3.47422e+05   -1.38323e+06   -1.10331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11798e+02   -2.11732e+02    1.89515e+01    3.68904e-06

           Step           Time
       43385000    86770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66165e+03    1.82546e+04    1.24009e+04    1.13275e+03   -2.93692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64544e+03    1.04845e+05    2.78844e+05   -1.71514e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20076e+04   -1.72965e+06    3.47471e+05   -1.38218e+06   -1.10323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11842e+02   -2.11058e+02    6.54153e+00    3.69784e-06

           Step           Time
       43390000    86780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40116e+03    1.84590e+04    1.27146e+04    1.12883e+03   -2.89612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48150e+03    1.04624e+05    2.82801e+05   -1.71661e+04   -2.15428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21117e+04   -1.73062e+06    3.48769e+05   -1.38185e+06   -1.10323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11421e+02    1.72565e+02    3.49476e-06

           Step           Time
       43395000    86790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48184e+03    1.82498e+04    1.25897e+04    1.12025e+03   -3.01084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45450e+03    1.04907e+05    2.78688e+05   -1.71681e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23811e+04   -1.72773e+06    3.47256e+05   -1.38048e+06   -1.10319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11649e+02   -2.11470e+02    3.71260e+01    3.61084e-06

           Step           Time
       43400000    86800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69157e+03    1.81018e+04    1.27321e+04    1.15450e+03   -2.97423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52186e+03    1.04680e+05    2.80505e+05   -1.71410e+04   -2.15147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20716e+04   -1.73013e+06    3.49132e+05   -1.38099e+06   -1.10315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.10802e+02    3.14786e+01    3.57145e-06

           Step           Time
       43405000    86810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68328e+03    1.81869e+04    1.25499e+04    1.10234e+03   -2.96642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43707e+03    1.04459e+05    2.78683e+05   -1.71523e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18656e+04   -1.73050e+06    3.48917e+05   -1.38159e+06   -1.10313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.11081e+02   -6.88198e+01    3.55409e-06

           Step           Time
       43410000    86820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51770e+03    1.84352e+04    1.27267e+04    1.19483e+03   -3.00030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40830e+03    1.04860e+05    2.80144e+05   -1.71733e+04   -2.15181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21036e+04   -1.73060e+06    3.49449e+05   -1.38115e+06   -1.10307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.11596e+02   -3.00607e+01    3.65698e-06

           Step           Time
       43415000    86830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69156e+03    1.88017e+04    1.24929e+04    1.08567e+03   -2.94801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38373e+03    1.04335e+05    2.78929e+05   -1.71779e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21172e+04   -1.73020e+06    3.48278e+05   -1.38192e+06   -1.10303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11711e+02    4.64386e+00    3.62425e-06

           Step           Time
       43420000    86840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41465e+03    1.82152e+04    1.24538e+04    1.03928e+03   -2.92530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55084e+03    1.04313e+05    2.75685e+05   -1.71428e+04   -2.14563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21123e+04   -1.72992e+06    3.48967e+05   -1.38095e+06   -1.10308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.10849e+02   -7.36902e+01    3.60037e-06

           Step           Time
       43425000    86850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70217e+03    1.79741e+04    1.26904e+04    1.13937e+03   -3.07081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52383e+03    1.04529e+05    2.79493e+05   -1.71450e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23350e+04   -1.72906e+06    3.48834e+05   -1.38022e+06   -1.10303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.10901e+02    1.22603e+01    3.61059e-06

           Step           Time
       43430000    86860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43327e+03    1.84716e+04    1.26349e+04    1.04067e+03   -3.04813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44606e+03    1.04368e+05    2.77765e+05   -1.71771e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20369e+04   -1.73084e+06    3.48282e+05   -1.38256e+06   -1.10300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11691e+02   -2.01080e+01    3.57029e-06

           Step           Time
       43435000    86870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55527e+03    1.84743e+04    1.25245e+04    1.06671e+03   -2.94354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50763e+03    1.04384e+05    2.79660e+05   -1.71908e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21460e+04   -1.73080e+06    3.48660e+05   -1.38214e+06   -1.10297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.12029e+02   -1.10446e+00    3.55757e-06

           Step           Time
       43440000    86880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46921e+03    1.78540e+04    1.24176e+04    1.03526e+03   -3.03850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46409e+03    1.04614e+05    2.79185e+05   -1.71455e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19878e+04   -1.73092e+06    3.48457e+05   -1.38246e+06   -1.10295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.10913e+02   -6.76386e+01    3.54208e-06

           Step           Time
       43445000    86890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35450e+03    1.83261e+04    1.25326e+04    1.10849e+03   -2.93185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63413e+03    1.04632e+05    2.78672e+05   -1.72029e+04   -2.14818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20705e+04   -1.72899e+06    3.49177e+05   -1.37981e+06   -1.10292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.12327e+02    1.16503e+02    3.71893e-06

           Step           Time
       43450000    86900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72079e+03    1.87129e+04    1.23913e+04    1.07322e+03   -2.89971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39050e+03    1.04186e+05    2.80053e+05   -1.71659e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19796e+04   -1.72646e+06    3.50040e+05   -1.37642e+06   -1.10286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14147e+02   -2.11416e+02    7.66148e+01    3.62938e-06

           Step           Time
       43455000    86910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44134e+03    1.82671e+04    1.26320e+04    1.13931e+03   -3.10100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57826e+03    1.04237e+05    2.79089e+05   -1.71809e+04   -2.15347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20965e+04   -1.73427e+06    3.49324e+05   -1.38495e+06   -1.10286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11784e+02   -5.52231e+01    3.51052e-06

           Step           Time
       43460000    86920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50313e+03    1.82772e+04    1.26838e+04    1.10637e+03   -2.96745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49768e+03    1.04476e+05    2.79316e+05   -1.71855e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19343e+04   -1.73050e+06    3.47600e+05   -1.38290e+06   -1.10284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11958e+02   -2.11899e+02    3.34763e+01    3.65468e-06

           Step           Time
       43465000    86930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47822e+03    1.82567e+04    1.25057e+04    1.09751e+03   -2.91653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52593e+03    1.04713e+05    2.79373e+05   -1.71520e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20652e+04   -1.72972e+06    3.49202e+05   -1.38052e+06   -1.10280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11073e+02    1.12406e+02    3.62645e-06

           Step           Time
       43470000    86940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67205e+03    1.82424e+04    1.26976e+04    1.07559e+03   -3.03129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36575e+03    1.04244e+05    2.78790e+05   -1.71384e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23114e+04   -1.72795e+06    3.46225e+05   -1.38172e+06   -1.10272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.10740e+02   -4.29027e+01    3.52899e-06

           Step           Time
       43475000    86950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43713e+03    1.77541e+04    1.24804e+04    1.09320e+03   -2.77415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63640e+03    1.05244e+05    2.78228e+05   -1.71347e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21185e+04   -1.72909e+06    3.47296e+05   -1.38179e+06   -1.10271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11684e+02   -2.10648e+02   -8.67212e+01    3.52723e-06

           Step           Time
       43480000    86960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37358e+03    1.85710e+04    1.25407e+04    1.04550e+03   -2.98828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42960e+03    1.04567e+05    2.80210e+05   -1.71320e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20553e+04   -1.73083e+06    3.49220e+05   -1.38161e+06   -1.10270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.10582e+02    4.03599e+01    3.54530e-06

           Step           Time
       43485000    86970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53886e+03    1.79936e+04    1.25992e+04    1.09682e+03   -3.00659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47977e+03    1.04206e+05    2.80392e+05   -1.71270e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19810e+04   -1.72913e+06    3.48054e+05   -1.38108e+06   -1.10268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.10459e+02    7.95630e+01    3.67025e-06

           Step           Time
       43490000    86980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56294e+03    1.86947e+04    1.26098e+04    1.11485e+03   -2.96909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55010e+03    1.04436e+05    2.79049e+05   -1.71612e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21355e+04   -1.72792e+06    3.48157e+05   -1.37976e+06   -1.10258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11301e+02    2.80304e+01    3.62098e-06

           Step           Time
       43495000    86990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58897e+03    1.81513e+04    1.26253e+04    1.09542e+03   -3.04283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48759e+03    1.04810e+05    2.79534e+05   -1.71638e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21680e+04   -1.72796e+06    3.48827e+05   -1.37914e+06   -1.10257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11363e+02    4.71725e+01    3.66651e-06

           Step           Time
       43500000    87000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77678e+03    1.83030e+04    1.24004e+04    1.06677e+03   -2.92339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35131e+03    1.04626e+05    2.79737e+05   -1.71662e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19679e+04   -1.73010e+06    3.48790e+05   -1.38131e+06   -1.10250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11422e+02    9.75950e+00    3.54198e-06

           Step           Time
       43505000    87010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42269e+03    1.78745e+04    1.25319e+04    1.05877e+03   -2.88649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46121e+03    1.04405e+05    2.79273e+05   -1.71540e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21535e+04   -1.73149e+06    3.47434e+05   -1.38406e+06   -1.10246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11809e+02   -2.11122e+02    7.73519e+01    3.50163e-06

           Step           Time
       43510000    87020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39773e+03    1.78630e+04    1.24967e+04    1.07380e+03   -3.00823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44589e+03    1.04227e+05    2.79020e+05   -1.71614e+04   -2.15237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21065e+04   -1.73391e+06    3.48594e+05   -1.38531e+06   -1.10247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.11304e+02   -4.19578e+01    3.67276e-06

           Step           Time
       43515000    87030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93723e+03    1.79868e+04    1.24618e+04    1.08267e+03   -3.02883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41761e+03    1.04294e+05    2.78204e+05   -1.71577e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21209e+04   -1.73114e+06    3.50175e+05   -1.38096e+06   -1.10245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14268e+02   -2.11215e+02   -9.85233e+01    3.68991e-06

           Step           Time
       43520000    87040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51915e+03    1.82798e+04    1.26268e+04    1.21962e+03   -3.00531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53424e+03    1.04754e+05    2.78966e+05   -1.71114e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22031e+04   -1.72873e+06    3.48388e+05   -1.38034e+06   -1.10236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.10076e+02   -8.15374e+01    3.55813e-06

           Step           Time
       43525000    87050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56885e+03    1.83812e+04    1.24863e+04    1.05553e+03   -3.11252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36206e+03    1.03866e+05    2.80287e+05   -1.71460e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19832e+04   -1.73297e+06    3.49294e+05   -1.38368e+06   -1.10236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.10926e+02   -6.71035e+01    3.65180e-06

           Step           Time
       43530000    87060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48966e+03    1.84237e+04    1.25612e+04    1.06949e+03   -3.15717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49437e+03    1.04606e+05    2.76885e+05   -1.71359e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23133e+04   -1.73001e+06    3.48470e+05   -1.38154e+06   -1.10235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10677e+02   -1.15821e+02    3.80981e-06

           Step           Time
       43535000    87070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60068e+03    1.85163e+04    1.24952e+04    1.09204e+03   -2.94704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43786e+03    1.04064e+05    2.76498e+05   -1.71822e+04   -2.14545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.72882e+06    3.48395e+05   -1.38043e+06   -1.10233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.11818e+02   -3.36645e+01    3.57738e-06

           Step           Time
       43540000    87080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77189e+03    1.80920e+04    1.25223e+04    1.06070e+03   -3.00172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53548e+03    1.04653e+05    2.80026e+05   -1.72064e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20065e+04   -1.72883e+06    3.48597e+05   -1.38023e+06   -1.10228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.12413e+02    7.87041e+01    3.68532e-06

           Step           Time
       43545000    87090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40691e+03    1.83712e+04    1.25558e+04    1.14724e+03   -3.05790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46525e+03    1.04481e+05    2.83123e+05   -1.72038e+04   -2.15565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20348e+04   -1.73233e+06    3.48220e+05   -1.38411e+06   -1.10222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.12348e+02    1.03244e+02    3.55137e-06

           Step           Time
       43550000    87100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61900e+03    1.84993e+04    1.25676e+04    1.10772e+03   -2.97226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50685e+03    1.04740e+05    2.79732e+05   -1.71645e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22277e+04   -1.72822e+06    3.49726e+05   -1.37850e+06   -1.10218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13866e+02   -2.11381e+02    7.61283e+01    3.54382e-06

           Step           Time
       43555000    87110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51210e+03    1.84155e+04    1.26282e+04    1.14429e+03   -3.07117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36773e+03    1.04367e+05    2.77591e+05   -1.71675e+04   -2.14592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20401e+04   -1.72809e+06    3.48812e+05   -1.37928e+06   -1.10218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11454e+02   -6.39843e+01    3.54992e-06

           Step           Time
       43560000    87120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59401e+03    1.86662e+04    1.22582e+04    1.02774e+03   -3.00207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43589e+03    1.04561e+05    2.79470e+05   -1.71502e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21160e+04   -1.72801e+06    3.49931e+05   -1.37808e+06   -1.10216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14049e+02   -2.11029e+02    3.24185e+01    3.64836e-06

           Step           Time
       43565000    87130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38975e+03    1.85174e+04    1.26079e+04    1.10727e+03   -2.97578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37365e+03    1.04486e+05    2.79700e+05   -1.71720e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21496e+04   -1.72877e+06    3.46692e+05   -1.38208e+06   -1.10211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11143e+02   -2.11566e+02   -7.73892e+00    3.50451e-06

           Step           Time
       43570000    87140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33622e+03    1.83596e+04    1.25776e+04    1.06727e+03   -2.96752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50581e+03    1.04657e+05    2.79456e+05   -1.71824e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20533e+04   -1.72922e+06    3.48783e+05   -1.38044e+06   -1.10210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11823e+02    8.09571e+01    3.64629e-06

           Step           Time
       43575000    87150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62435e+03    1.78924e+04    1.26316e+04    1.10937e+03   -2.88274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60451e+03    1.04373e+05    2.79652e+05   -1.71076e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20775e+04   -1.72954e+06    3.48703e+05   -1.38083e+06   -1.10208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.09984e+02    1.86731e+01    3.64784e-06

           Step           Time
       43580000    87160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43913e+03    1.85787e+04    1.26027e+04    1.12409e+03   -3.04418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52454e+03    1.04291e+05    2.80649e+05   -1.71212e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20744e+04   -1.72973e+06    3.49190e+05   -1.38054e+06   -1.10201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.10316e+02    5.88335e+01    3.64517e-06

           Step           Time
       43585000    87170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83176e+03    1.84534e+04    1.24221e+04    1.04315e+03   -2.96577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49843e+03    1.04901e+05    2.79267e+05   -1.70981e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22739e+04   -1.72760e+06    3.50800e+05   -1.37680e+06   -1.10199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14829e+02   -2.09751e+02   -4.59776e+01    3.56538e-06

           Step           Time
       43590000    87180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66209e+03    1.82750e+04    1.25791e+04    1.13769e+03   -3.02581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48704e+03    1.04474e+05    2.78691e+05   -1.71692e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19446e+04   -1.73079e+06    3.49276e+05   -1.38151e+06   -1.10194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11498e+02   -4.48833e+01    3.46353e-06

           Step           Time
       43595000    87190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57802e+03    1.79800e+04    1.24423e+04    1.15903e+03   -2.95123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.22838e+03    1.04783e+05    2.79252e+05   -1.71391e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20519e+04   -1.73204e+06    3.47681e+05   -1.38436e+06   -1.10197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.10757e+02   -1.33681e+02    3.73681e-06

           Step           Time
       43600000    87200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59100e+03    1.85034e+04    1.24889e+04    1.09417e+03   -2.98777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47781e+03    1.04396e+05    2.81153e+05   -1.71890e+04   -2.15237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21542e+04   -1.73068e+06    3.49288e+05   -1.38140e+06   -1.10190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11983e+02    3.40140e+01    3.75513e-06

           Step           Time
       43605000    87210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51858e+03    1.82527e+04    1.25408e+04    1.16047e+03   -2.89112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53796e+03    1.04693e+05    2.78475e+05   -1.71466e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22472e+04   -1.72808e+06    3.48965e+05   -1.37912e+06   -1.10187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10940e+02   -1.46536e+01    3.61286e-06

           Step           Time
       43610000    87220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57601e+03    1.84763e+04    1.27161e+04    1.07628e+03   -2.91197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52954e+03    1.04306e+05    2.81128e+05   -1.71623e+04   -2.15215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21526e+04   -1.73027e+06    3.48892e+05   -1.38137e+06   -1.10182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11328e+02    3.01028e+01    3.56176e-06

           Step           Time
       43615000    87230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51614e+03    1.80019e+04    1.26398e+04    1.07383e+03   -2.97987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51640e+03    1.04602e+05    2.79812e+05   -1.71815e+04   -2.15121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21998e+04   -1.73101e+06    3.49417e+05   -1.38159e+06   -1.10181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.11799e+02    2.51095e+01    3.66301e-06

           Step           Time
       43620000    87240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64898e+03    1.80125e+04    1.25845e+04    1.08944e+03   -2.86293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52857e+03    1.04794e+05    2.79431e+05   -1.71284e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20979e+04   -1.72972e+06    3.48900e+05   -1.38082e+06   -1.10176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10494e+02   -2.66356e+00    3.61102e-06

           Step           Time
       43625000    87250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45928e+03    1.81720e+04    1.25226e+04    1.02658e+03   -2.88488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56624e+03    1.04715e+05    2.79193e+05   -1.71408e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22453e+04   -1.73011e+06    3.47754e+05   -1.38236e+06   -1.10177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.10799e+02    1.23074e+00    3.54690e-06

           Step           Time
       43630000    87260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62894e+03    1.84517e+04    1.25031e+04    1.13006e+03   -2.98092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48942e+03    1.04131e+05    2.80380e+05   -1.71990e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21976e+04   -1.73081e+06    3.48351e+05   -1.38246e+06   -1.10171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.12230e+02    6.82595e+01    3.43674e-06

           Step           Time
       43635000    87270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49390e+03    1.87732e+04    1.24778e+04    1.08523e+03   -2.90461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53856e+03    1.04559e+05    2.76735e+05   -1.71412e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19882e+04   -1.72973e+06    3.49574e+05   -1.38016e+06   -1.10170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.10808e+02   -9.38770e+01    3.70989e-06

           Step           Time
       43640000    87280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37833e+03    1.83799e+04    1.25171e+04    1.05814e+03   -2.85238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53930e+03    1.04795e+05    2.77332e+05   -1.71287e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20258e+04   -1.72983e+06    3.48543e+05   -1.38129e+06   -1.10170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.10501e+02   -3.50238e+01    3.47699e-06

           Step           Time
       43645000    87290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49706e+03    1.81490e+04    1.25810e+04    1.10162e+03   -2.88022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45368e+03    1.04671e+05    2.78580e+05   -1.71865e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23173e+04   -1.72962e+06    3.47696e+05   -1.38193e+06   -1.10164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.11922e+02    4.66857e+01    3.56965e-06

           Step           Time
       43650000    87300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67093e+03    1.81430e+04    1.25948e+04    1.15409e+03   -2.85610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48460e+03    1.04457e+05    2.80662e+05   -1.71820e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21948e+04   -1.72839e+06    3.48749e+05   -1.37965e+06   -1.10167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11811e+02    6.68569e+01    3.51887e-06

           Step           Time
       43655000    87310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63597e+03    1.83362e+04    1.24906e+04    1.03890e+03   -2.94074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44082e+03    1.04387e+05    2.78808e+05   -1.71605e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20937e+04   -1.73016e+06    3.48959e+05   -1.38120e+06   -1.10158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11283e+02   -3.24974e+01    3.64531e-06

           Step           Time
       43660000    87320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48398e+03    1.80096e+04    1.25198e+04    1.10774e+03   -2.91865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42578e+03    1.04798e+05    2.79035e+05   -1.71861e+04   -2.15332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19301e+04   -1.73412e+06    3.50042e+05   -1.38408e+06   -1.10158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14149e+02   -2.11912e+02   -6.12373e+01    3.63797e-06

           Step           Time
       43665000    87330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65489e+03    1.81309e+04    1.25911e+04    1.10621e+03   -2.96046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44962e+03    1.04696e+05    2.79016e+05   -1.71791e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19914e+04   -1.73129e+06    3.48237e+05   -1.38305e+06   -1.10147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11741e+02   -1.61566e+01    3.74012e-06

           Step           Time
       43670000    87340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65214e+03    1.78373e+04    1.25430e+04    1.04959e+03   -2.96598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50696e+03    1.04366e+05    2.81524e+05   -1.72176e+04   -2.15382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20852e+04   -1.73244e+06    3.48932e+05   -1.38351e+06   -1.10150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.12690e+02    1.41286e+02    3.79744e-06

           Step           Time
       43675000    87350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44259e+03    1.82853e+04    1.25610e+04    1.04452e+03   -2.97158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52711e+03    1.04703e+05    2.79985e+05   -1.71756e+04   -2.15302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19475e+04   -1.73267e+06    3.47329e+05   -1.38534e+06   -1.10141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11714e+02   -2.11655e+02    2.30430e+01    3.52339e-06

           Step           Time
       43680000    87360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67730e+03    1.81572e+04    1.25823e+04    1.12368e+03   -2.81096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59304e+03    1.04277e+05    2.79212e+05   -1.71823e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21942e+04   -1.72936e+06    3.47275e+05   -1.38209e+06   -1.10139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.11820e+02   -7.68154e+00    3.63004e-06

           Step           Time
       43685000    87370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57295e+03    1.81531e+04    1.25527e+04    1.13908e+03   -3.01351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48325e+03    1.04905e+05    2.80722e+05   -1.71993e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23014e+04   -1.73032e+06    3.49312e+05   -1.38101e+06   -1.10133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.12239e+02    5.78788e+01    3.86411e-06

           Step           Time
       43690000    87380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59983e+03    1.83839e+04    1.26580e+04    1.15098e+03   -3.01516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44613e+03    1.04607e+05    2.80735e+05   -1.71256e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24204e+04   -1.72852e+06    3.50094e+05   -1.37843e+06   -1.10132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14195e+02   -2.10424e+02    6.16984e+01    3.65465e-06

           Step           Time
       43695000    87390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47065e+03    1.85500e+04    1.24391e+04    1.11755e+03   -2.99928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47179e+03    1.04164e+05    2.78499e+05   -1.71540e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20896e+04   -1.72964e+06    3.49623e+05   -1.38001e+06   -1.10130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.11122e+02    3.93615e+01    3.78695e-06

           Step           Time
       43700000    87400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43020e+03    1.82333e+04    1.23896e+04    1.02134e+03   -2.93789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59853e+03    1.04650e+05    2.78349e+05   -1.71240e+04   -2.14588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21949e+04   -1.72708e+06    3.47786e+05   -1.37929e+06   -1.10127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.10385e+02   -1.61313e+01    3.76387e-06

           Step           Time
       43705000    87410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41842e+03    1.82211e+04    1.25250e+04    1.03047e+03   -2.90563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45552e+03    1.04585e+05    2.78922e+05   -1.71844e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21186e+04   -1.73218e+06    3.49054e+05   -1.38312e+06   -1.10120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11870e+02   -1.82330e+01    3.57785e-06

           Step           Time
       43710000    87420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62065e+03    1.81449e+04    1.25945e+04    1.08906e+03   -2.90632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57144e+03    1.04299e+05    2.79554e+05   -1.71907e+04   -2.15262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.73264e+06    3.48850e+05   -1.38379e+06   -1.10117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.12026e+02    5.38325e+01    3.62668e-06

           Step           Time
       43715000    87430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53739e+03    1.82974e+04    1.23303e+04    1.09913e+03   -2.94960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43530e+03    1.04543e+05    2.81351e+05   -1.71857e+04   -2.15281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21089e+04   -1.73125e+06    3.47637e+05   -1.38361e+06   -1.10111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11991e+02   -2.11902e+02    2.90608e+01    3.66898e-06

           Step           Time
       43720000    87440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41094e+03    1.82427e+04    1.26877e+04    1.07293e+03   -2.85818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46730e+03    1.04704e+05    2.79369e+05   -1.71363e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22027e+04   -1.72935e+06    3.46004e+05   -1.38335e+06   -1.10109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.10687e+02    1.89999e+01    3.77593e-06

           Step           Time
       43725000    87450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56147e+03    1.88698e+04    1.25883e+04    1.04895e+03   -2.96441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38105e+03    1.04082e+05    2.80281e+05   -1.71576e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21720e+04   -1.72896e+06    3.49085e+05   -1.37988e+06   -1.10107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.11212e+02    3.93759e+01    3.73063e-06

           Step           Time
       43730000    87460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53013e+03    1.81653e+04    1.27448e+04    1.08121e+03   -2.94124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40732e+03    1.04405e+05    2.81076e+05   -1.71465e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20756e+04   -1.73083e+06    3.47925e+05   -1.38291e+06   -1.10107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.10939e+02   -1.62177e+00    3.54997e-06

           Step           Time
       43735000    87470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49793e+03    1.84967e+04    1.27707e+04    1.14768e+03   -3.00069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40764e+03    1.04298e+05    2.78779e+05   -1.71256e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21928e+04   -1.72755e+06    3.49313e+05   -1.37824e+06   -1.10100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.10424e+02   -8.97535e+01    3.78559e-06

           Step           Time
       43740000    87480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67922e+03    1.78677e+04    1.27298e+04    1.17854e+03   -3.12268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35036e+03    1.04753e+05    2.81052e+05   -1.71214e+04   -2.15303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22342e+04   -1.73143e+06    3.49708e+05   -1.38172e+06   -1.10099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13849e+02   -2.10323e+02    4.49059e+01    3.62259e-06

           Step           Time
       43745000    87490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50338e+03    1.79811e+04    1.27660e+04    1.07241e+03   -2.97424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43962e+03    1.04392e+05    2.79669e+05   -1.71299e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21593e+04   -1.72843e+06    3.47260e+05   -1.38117e+06   -1.10096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11652e+02   -2.10532e+02   -1.16055e+01    3.60376e-06

           Step           Time
       43750000    87500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45875e+03    1.80188e+04    1.25596e+04    1.14566e+03   -2.96663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45646e+03    1.04849e+05    2.78532e+05   -1.71539e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21477e+04   -1.73071e+06    3.47205e+05   -1.38351e+06   -1.10091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11603e+02   -2.11120e+02   -2.37220e+01    3.76277e-06

           Step           Time
       43755000    87510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64065e+03    1.80899e+04    1.26400e+04    1.05635e+03   -2.88824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40462e+03    1.04601e+05    2.78271e+05   -1.71073e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22670e+04   -1.73086e+06    3.48029e+05   -1.38283e+06   -1.10088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.09977e+02   -9.10443e+01    3.56523e-06

           Step           Time
       43760000    87520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42544e+03    1.81596e+04    1.24823e+04    1.02950e+03   -2.84020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57457e+03    1.04659e+05    2.78868e+05   -1.71756e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18868e+04   -1.73210e+06    3.48185e+05   -1.38391e+06   -1.10082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11653e+02    3.86829e+01    3.56649e-06

           Step           Time
       43765000    87530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47453e+03    1.81220e+04    1.27880e+04    1.08328e+03   -3.03084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49696e+03    1.04220e+05    2.77807e+05   -1.71849e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19968e+04   -1.73138e+06    3.47635e+05   -1.38375e+06   -1.10080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11883e+02   -8.96155e+01    3.65613e-06

           Step           Time
       43770000    87540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51058e+03    1.83695e+04    1.23713e+04    1.03098e+03   -2.87438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42981e+03    1.04091e+05    2.79500e+05   -1.71902e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22340e+04   -1.73004e+06    3.47164e+05   -1.38288e+06   -1.10076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11566e+02   -2.12013e+02    5.21847e+01    3.61478e-06

           Step           Time
       43775000    87550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20877e+03    1.86198e+04    1.26295e+04    1.12543e+03   -2.90234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44600e+03    1.03934e+05    2.78534e+05   -1.71951e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18603e+04   -1.72870e+06    3.48187e+05   -1.38052e+06   -1.10074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.12133e+02    6.56128e+01    3.65472e-06

           Step           Time
       43780000    87560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61336e+03    1.83885e+04    1.26694e+04    1.06504e+03   -3.03146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48384e+03    1.04141e+05    2.80477e+05   -1.71592e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20675e+04   -1.72815e+06    3.48341e+05   -1.37981e+06   -1.10069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11252e+02    5.07682e+01    3.53033e-06

           Step           Time
       43785000    87570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50394e+03    1.84510e+04    1.24954e+04    1.14973e+03   -3.00389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45662e+03    1.03898e+05    2.78258e+05   -1.71826e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20335e+04   -1.73112e+06    3.48007e+05   -1.38311e+06   -1.10068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.11827e+02   -4.53097e+01    3.74951e-06

           Step           Time
       43790000    87580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65785e+03    1.79604e+04    1.27386e+04    1.06782e+03   -2.93859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46908e+03    1.04336e+05    2.77472e+05   -1.71924e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22071e+04   -1.73185e+06    3.48833e+05   -1.38302e+06   -1.10066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.12068e+02   -1.35043e+02    3.61384e-06

           Step           Time
       43795000    87590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43519e+03    1.84809e+04    1.25528e+04    1.11627e+03   -2.87245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44907e+03    1.04243e+05    2.77445e+05   -1.71779e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22007e+04   -1.73013e+06    3.48451e+05   -1.38168e+06   -1.10060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11711e+02   -5.32454e+01    3.59557e-06

           Step           Time
       43800000    87600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64617e+03    1.80630e+04    1.23941e+04    1.10933e+03   -2.86664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58947e+03    1.04052e+05    2.79065e+05   -1.71454e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21152e+04   -1.73087e+06    3.47725e+05   -1.38314e+06   -1.10053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.10912e+02    2.24994e+00    3.69075e-06

           Step           Time
       43805000    87610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49464e+03    1.80916e+04    1.23942e+04    1.04150e+03   -2.94116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51991e+03    1.03968e+05    2.80200e+05   -1.71129e+04   -2.15041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20731e+04   -1.73068e+06    3.47414e+05   -1.38327e+06   -1.10047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.10113e+02   -2.67291e+01    3.59123e-06

           Step           Time
       43810000    87620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62399e+03    1.80857e+04    1.26417e+04    1.08278e+03   -2.97324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50216e+03    1.04150e+05    2.81380e+05   -1.71470e+04   -2.15335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21376e+04   -1.73186e+06    3.51146e+05   -1.38072e+06   -1.10048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15140e+02   -2.10951e+02    4.13187e+01    3.54954e-06

           Step           Time
       43815000    87630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45025e+03    1.83911e+04    1.24508e+04    1.18776e+03   -2.99376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50552e+03    1.04220e+05    2.78937e+05   -1.71819e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20810e+04   -1.73105e+06    3.46506e+05   -1.38455e+06   -1.10042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10975e+02   -2.11810e+02   -3.45556e+01    3.46541e-06

Writing checkpoint, step 43817900 at Thu Dec 14 07:44:24 2023


           Step           Time
       43820000    87640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56460e+03    1.84851e+04    1.25080e+04    1.07129e+03   -2.97858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43224e+03    1.03803e+05    2.79022e+05   -1.71576e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21720e+04   -1.72977e+06    3.50082e+05   -1.37969e+06   -1.10044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14185e+02   -2.11211e+02   -5.23512e+01    3.61315e-06

           Step           Time
       43825000    87650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49312e+03    1.82827e+04    1.26685e+04    1.09511e+03   -3.04098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46136e+03    1.04115e+05    2.77109e+05   -1.71327e+04   -2.14468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22365e+04   -1.72740e+06    3.48478e+05   -1.37892e+06   -1.10044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10599e+02   -6.11980e+01    3.65106e-06

           Step           Time
       43830000    87660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49062e+03    1.83299e+04    1.24653e+04    1.15264e+03   -3.08233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49033e+03    1.04375e+05    2.78872e+05   -1.71542e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21023e+04   -1.72916e+06    3.48863e+05   -1.38030e+06   -1.10037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11128e+02    1.15140e+01    3.49834e-06

           Step           Time
       43835000    87670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35690e+03    1.84167e+04    1.24826e+04    1.12658e+03   -2.98756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49418e+03    1.04235e+05    2.80383e+05   -1.71838e+04   -2.15318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20628e+04   -1.73280e+06    3.48901e+05   -1.38390e+06   -1.10037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11857e+02    4.41536e+01    3.65264e-06

           Step           Time
       43840000    87680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51728e+03    1.83798e+04    1.24879e+04    1.05844e+03   -2.90833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29669e+03    1.04058e+05    2.77494e+05   -1.70951e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19770e+04   -1.73007e+06    3.49907e+05   -1.38017e+06   -1.10037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14028e+02   -2.09677e+02   -1.53232e+02    3.68493e-06

           Step           Time
       43845000    87690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48972e+03    1.79133e+04    1.25676e+04    1.18440e+03   -2.96043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38166e+03    1.03989e+05    2.80124e+05   -1.71865e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20918e+04   -1.73243e+06    3.48566e+05   -1.38387e+06   -1.10030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11923e+02    2.23404e+01    3.62583e-06

           Step           Time
       43850000    87700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55387e+03    1.82856e+04    1.28238e+04    1.04417e+03   -3.06817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54530e+03    1.04393e+05    2.78736e+05   -1.71301e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21787e+04   -1.72764e+06    3.48331e+05   -1.37931e+06   -1.10025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.10535e+02   -6.15321e+01    3.68872e-06

           Step           Time
       43855000    87710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74484e+03    1.77825e+04    1.24485e+04    1.05263e+03   -2.84992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53811e+03    1.04186e+05    2.79014e+05   -1.71558e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21389e+04   -1.73098e+06    3.48449e+05   -1.38253e+06   -1.10023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11168e+02   -4.69212e+01    3.62785e-06

           Step           Time
       43860000    87720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39859e+03    1.82941e+04    1.25741e+04    1.12880e+03   -2.92376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44833e+03    1.04187e+05    2.80389e+05   -1.71788e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19868e+04   -1.73093e+06    3.50757e+05   -1.38017e+06   -1.10022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14791e+02   -2.11734e+02    5.04717e+01    3.65407e-06

           Step           Time
       43865000    87730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65736e+03    1.80769e+04    1.25517e+04    1.05183e+03   -2.95968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45933e+03    1.04975e+05    2.80385e+05   -1.71802e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21528e+04   -1.73019e+06    3.50308e+05   -1.37989e+06   -1.10019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14388e+02   -2.11768e+02    5.27104e+01    3.65498e-06

           Step           Time
       43870000    87740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16012e+03    1.83894e+04    1.24413e+04    1.10573e+03   -2.92649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47598e+03    1.04746e+05    2.80468e+05   -1.71642e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19579e+04   -1.73029e+06    3.46815e+05   -1.38348e+06   -1.10014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11253e+02   -2.11373e+02    3.62983e+01    3.66159e-06

           Step           Time
       43875000    87750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69612e+03    1.81367e+04    1.24935e+04    9.87902e+02   -2.99965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57886e+03    1.04358e+05    2.79008e+05   -1.71369e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19868e+04   -1.73128e+06    3.48904e+05   -1.38237e+06   -1.10015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.10702e+02   -4.45639e+01    3.53988e-06

           Step           Time
       43880000    87760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32860e+03    1.80834e+04    1.24387e+04    1.15421e+03   -3.01855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60086e+03    1.04495e+05    2.79153e+05   -1.71451e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21683e+04   -1.72970e+06    3.49299e+05   -1.38040e+06   -1.10008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10903e+02    3.13945e+01    3.71847e-06

           Step           Time
       43885000    87770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60835e+03    1.81670e+04    1.25621e+04    1.11403e+03   -3.02232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38732e+03    1.04465e+05    2.78503e+05   -1.71095e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20906e+04   -1.72845e+06    3.49275e+05   -1.37917e+06   -1.10007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10031e+02   -8.60107e+01    3.49930e-06

           Step           Time
       43890000    87780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53961e+03    1.81876e+04    1.25383e+04    1.05268e+03   -2.94275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51639e+03    1.04402e+05    2.79968e+05   -1.71553e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19983e+04   -1.72948e+06    3.49049e+05   -1.38043e+06   -1.10003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11154e+02    3.81340e+01    3.55773e-06

           Step           Time
       43895000    87790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77592e+03    1.82224e+04    1.26132e+04    1.10562e+03   -2.89172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40392e+03    1.04245e+05    2.79935e+05   -1.72027e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21052e+04   -1.73058e+06    3.48681e+05   -1.38190e+06   -1.10001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.12322e+02    1.44532e+00    3.70302e-06

           Step           Time
       43900000    87800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66424e+03    1.84990e+04    1.27123e+04    1.14818e+03   -2.95300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47273e+03    1.04327e+05    2.77691e+05   -1.71536e+04   -2.14576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.72723e+06    3.50441e+05   -1.37679e+06   -1.09996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14507e+02   -2.11113e+02    4.23416e+01    3.82576e-06

           Step           Time
       43905000    87810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64482e+03    1.85036e+04    1.26054e+04    1.02259e+03   -2.97399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48772e+03    1.03897e+05    2.76698e+05   -1.71816e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20510e+04   -1.72956e+06    3.50828e+05   -1.37873e+06   -1.09996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14855e+02   -2.11801e+02   -6.65846e+01    3.72145e-06

           Step           Time
       43910000    87820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54492e+03    1.83318e+04    1.25168e+04    1.17962e+03   -2.92809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39334e+03    1.04041e+05    2.78486e+05   -1.71599e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22287e+04   -1.73166e+06    3.47556e+05   -1.38411e+06   -1.09988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11918e+02   -2.11269e+02   -4.14169e+01    3.52099e-06

           Step           Time
       43915000    87830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51782e+03    1.87497e+04    1.24093e+04    1.07698e+03   -3.03426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33222e+03    1.03665e+05    2.77752e+05   -1.71310e+04   -2.14523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21514e+04   -1.72774e+06    3.48338e+05   -1.37940e+06   -1.09986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.10558e+02   -8.19337e+01    3.61671e-06

           Step           Time
       43920000    87840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36191e+03    1.84355e+04    1.26369e+04    1.15480e+03   -3.02708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52761e+03    1.03599e+05    2.78436e+05   -1.71740e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21241e+04   -1.73090e+06    3.49353e+05   -1.38155e+06   -1.09983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.11614e+02   -5.89398e+00    3.54296e-06

           Step           Time
       43925000    87850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35642e+03    1.83292e+04    1.25292e+04    1.09323e+03   -2.99026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57772e+03    1.04368e+05    2.79041e+05   -1.71621e+04   -2.15013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19750e+04   -1.73102e+06    3.47533e+05   -1.38348e+06   -1.09982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11897e+02   -2.11321e+02    4.37892e+01    3.55471e-06

           Step           Time
       43930000    87860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32003e+03    1.82201e+04    1.25877e+04    1.10155e+03   -2.98655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45811e+03    1.04599e+05    2.79695e+05   -1.71621e+04   -2.15342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.73343e+06    3.47387e+05   -1.38604e+06   -1.09980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11767e+02   -2.11321e+02   -1.03620e+01    3.56182e-06

           Step           Time
       43935000    87870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40067e+03    1.83795e+04    1.25298e+04    1.07972e+03   -2.84211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52193e+03    1.04072e+05    2.78918e+05   -1.71446e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20681e+04   -1.72952e+06    3.50102e+05   -1.37942e+06   -1.09980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14203e+02   -2.10893e+02   -1.55389e+00    3.50824e-06

           Step           Time
       43940000    87880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88581e+03    1.83276e+04    1.25331e+04    1.02868e+03   -2.94310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41531e+03    1.04772e+05    2.79252e+05   -1.71618e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21910e+04   -1.72843e+06    3.49252e+05   -1.37918e+06   -1.09970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11315e+02    1.62418e+01    3.54870e-06

           Step           Time
       43945000    87890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32500e+03    1.84064e+04    1.24937e+04    1.03237e+03   -2.95481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47583e+03    1.04493e+05    2.79381e+05   -1.71502e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21627e+04   -1.73049e+06    3.48932e+05   -1.38155e+06   -1.09969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11028e+02   -3.43631e+01    3.57460e-06

           Step           Time
       43950000    87900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57394e+03    1.81740e+04    1.24462e+04    1.08181e+03   -2.98240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48391e+03    1.04711e+05    2.79630e+05   -1.71508e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19854e+04   -1.73122e+06    3.49633e+05   -1.38159e+06   -1.09966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13782e+02   -2.11044e+02    5.59766e+00    3.56464e-06

           Step           Time
       43955000    87910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51568e+03    1.84315e+04    1.24999e+04    1.09818e+03   -2.98330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44227e+03    1.04409e+05    2.78772e+05   -1.71809e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22066e+04   -1.73007e+06    3.47718e+05   -1.38235e+06   -1.09958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.11784e+02   -5.78098e+01    3.47877e-06

           Step           Time
       43960000    87920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34578e+03    1.82947e+04    1.25709e+04    1.14813e+03   -3.00999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51237e+03    1.04122e+05    2.81987e+05   -1.71739e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20842e+04   -1.73048e+06    3.49394e+05   -1.38109e+06   -1.09962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.11613e+02    7.80237e+01    3.48976e-06

           Step           Time
       43965000    87930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72307e+03    1.83982e+04    1.26699e+04    1.07999e+03   -2.95802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53246e+03    1.04222e+05    2.78649e+05   -1.71666e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19576e+04   -1.72990e+06    3.47909e+05   -1.38199e+06   -1.09950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.11432e+02    7.01379e+01    3.45671e-06

           Step           Time
       43970000    87940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50698e+03    1.83980e+04    1.26630e+04    9.83202e+02   -2.97456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44102e+03    1.04381e+05    2.79344e+05   -1.71733e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20725e+04   -1.73103e+06    3.50667e+05   -1.38036e+06   -1.09950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14710e+02   -2.11598e+02   -4.21654e+01    3.68257e-06

           Step           Time
       43975000    87950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37346e+03    1.79058e+04    1.24521e+04    1.11305e+03   -3.03005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53195e+03    1.04456e+05    2.80179e+05   -1.71665e+04   -2.15208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19283e+04   -1.73234e+06    3.47115e+05   -1.38522e+06   -1.09948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11523e+02   -2.11430e+02   -8.64578e+00    3.56174e-06

           Step           Time
       43980000    87960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71433e+03    1.83432e+04    1.23883e+04    1.16176e+03   -2.96017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39080e+03    1.04329e+05    2.80563e+05   -1.71076e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21955e+04   -1.72771e+06    3.47724e+05   -1.37998e+06   -1.09943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.09983e+02    1.54842e+01    3.66143e-06

           Step           Time
       43985000    87970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72396e+03    1.83302e+04    1.25908e+04    1.08674e+03   -2.88714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43054e+03    1.04115e+05    2.79209e+05   -1.71444e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20307e+04   -1.72892e+06    3.49163e+05   -1.37976e+06   -1.09940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10887e+02   -1.21894e+01    3.47540e-06

           Step           Time
       43990000    87980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46879e+03    1.83391e+04    1.26499e+04    1.04957e+03   -2.96958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53459e+03    1.03915e+05    2.80523e+05   -1.71777e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22619e+04   -1.73009e+06    3.46588e+05   -1.38350e+06   -1.09933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11050e+02   -2.11705e+02    1.04913e+02    3.61650e-06

           Step           Time
       43995000    87990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52656e+03    1.82469e+04    1.24783e+04    1.09911e+03   -3.05927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37337e+03    1.04156e+05    2.79419e+05   -1.70928e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23053e+04   -1.72998e+06    3.48708e+05   -1.38127e+06   -1.09932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.09620e+02   -9.97031e+01    3.47541e-06

           Step           Time
       44000000    88000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51362e+03    1.83480e+04    1.26273e+04    1.07226e+03   -2.98187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48614e+03    1.04161e+05    2.78408e+05   -1.71692e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22813e+04   -1.72895e+06    3.48683e+05   -1.38027e+06   -1.09930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11498e+02   -1.35017e+01    3.51222e-06

           Step           Time
       44005000    88010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40421e+03    1.84159e+04    1.25543e+04    1.09610e+03   -3.01989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61964e+03    1.04192e+05    2.75958e+05   -1.71623e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21106e+04   -1.73074e+06    3.47375e+05   -1.38337e+06   -1.09924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11755e+02   -2.11328e+02   -1.02783e+02    3.47307e-06

           Step           Time
       44010000    88020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68252e+03    1.81906e+04    1.24398e+04    1.08735e+03   -2.81211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41983e+03    1.04400e+05    2.79332e+05   -1.71430e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19968e+04   -1.72803e+06    3.50322e+05   -1.37771e+06   -1.09928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14400e+02   -2.10853e+02    3.88148e+01    3.60271e-06

           Step           Time
       44015000    88030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44176e+03    1.81539e+04    1.23819e+04    1.11283e+03   -2.90078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42954e+03    1.04645e+05    2.76710e+05   -1.71612e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21300e+04   -1.72908e+06    3.49147e+05   -1.37993e+06   -1.09922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11299e+02   -1.38046e+02    3.69734e-06

           Step           Time
       44020000    88040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51661e+03    1.80520e+04    1.26325e+04    1.14802e+03   -2.96466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51754e+03    1.04681e+05    2.79167e+05   -1.71641e+04   -2.14942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20999e+04   -1.72973e+06    3.49733e+05   -1.38000e+06   -1.09920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.11371e+02    3.16716e+01    3.59499e-06

           Step           Time
       44025000    88050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62689e+03    1.86814e+04    1.25755e+04    1.10346e+03   -3.03326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45235e+03    1.04048e+05    2.81236e+05   -1.71796e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21178e+04   -1.73005e+06    3.48728e+05   -1.38132e+06   -1.09909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11753e+02    8.44181e+01    3.55933e-06

           Step           Time
       44030000    88060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67355e+03    1.85078e+04    1.24262e+04    1.06992e+03   -2.91303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44709e+03    1.04130e+05    2.79969e+05   -1.71451e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21964e+04   -1.72825e+06    3.49742e+05   -1.37851e+06   -1.09905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13880e+02   -2.10903e+02    3.20778e+01    3.69933e-06

           Step           Time
       44035000    88070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51404e+03    1.84311e+04    1.24350e+04    1.05952e+03   -2.89380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43501e+03    1.04048e+05    2.76499e+05   -1.71502e+04   -2.14528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22147e+04   -1.72869e+06    3.49142e+05   -1.37955e+06   -1.09904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.11029e+02   -8.09770e+01    3.56102e-06

           Step           Time
       44040000    88080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70034e+03    1.84930e+04    1.24851e+04    1.08970e+03   -2.90348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41910e+03    1.04295e+05    2.78752e+05   -1.71693e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22137e+04   -1.72764e+06    3.50894e+05   -1.37675e+06   -1.09905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14914e+02   -2.11498e+02    1.22006e+01    3.61727e-06

           Step           Time
       44045000    88090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31973e+03    1.86394e+04    1.23983e+04    1.04113e+03   -2.81036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52851e+03    1.03913e+05    2.78237e+05   -1.71637e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21139e+04   -1.72851e+06    3.47731e+05   -1.38078e+06   -1.09896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.11362e+02   -3.14659e+01    3.49985e-06

           Step           Time
       44050000    88100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46519e+03    1.80177e+04    1.25416e+04    1.04687e+03   -2.98875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59602e+03    1.04398e+05    2.80071e+05   -1.71788e+04   -2.15260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21490e+04   -1.73248e+06    3.49545e+05   -1.38293e+06   -1.09896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.11734e+02    4.96154e+01    3.49809e-06

           Step           Time
       44055000    88110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68838e+03    1.83141e+04    1.24552e+04    1.18929e+03   -2.96969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45096e+03    1.03895e+05    2.79060e+05   -1.71497e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21536e+04   -1.72757e+06    3.48162e+05   -1.37940e+06   -1.09889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11018e+02    2.23553e+01    3.51163e-06

           Step           Time
       44060000    88120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46178e+03    1.78508e+04    1.23499e+04    1.07431e+03   -2.93661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44382e+03    1.04223e+05    2.80282e+05   -1.71545e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23033e+04   -1.73104e+06    3.46745e+05   -1.38430e+06   -1.09891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11190e+02   -2.11136e+02    1.51061e+01    3.64481e-06

           Step           Time
       44065000    88130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53766e+03    1.83056e+04    1.23107e+04    1.12384e+03   -2.93420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36073e+03    1.04438e+05    2.80672e+05   -1.71667e+04   -2.15136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20662e+04   -1.73065e+06    3.49932e+05   -1.38072e+06   -1.09893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14050e+02   -2.11436e+02    1.20493e+01    3.63894e-06

           Step           Time
       44070000    88140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59048e+03    1.87180e+04    1.23055e+04    1.08235e+03   -2.88673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41682e+03    1.03806e+05    2.76888e+05   -1.71538e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20895e+04   -1.72858e+06    3.49509e+05   -1.37907e+06   -1.09889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.11118e+02   -7.11394e+01    3.50599e-06

           Step           Time
       44075000    88150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36201e+03    1.84162e+04    1.25560e+04    1.05977e+03   -2.88923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50352e+03    1.03703e+05    2.80085e+05   -1.71719e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19496e+04   -1.72951e+06    3.47252e+05   -1.38226e+06   -1.09885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11645e+02   -2.11563e+02    6.55897e+01    3.77771e-06

           Step           Time
       44080000    88160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55610e+03    1.85909e+04    1.26049e+04    1.08152e+03   -2.91890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41829e+03    1.03591e+05    2.76740e+05   -1.71644e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22306e+04   -1.72959e+06    3.49699e+05   -1.37989e+06   -1.09884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.11379e+02   -6.25558e+01    3.66935e-06

           Step           Time
       44085000    88170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24174e+03    1.84258e+04    1.24464e+04    1.13013e+03   -2.96521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55183e+03    1.04261e+05    2.80545e+05   -1.71583e+04   -2.15132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20951e+04   -1.73075e+06    3.46965e+05   -1.38379e+06   -1.09877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11388e+02   -2.11230e+02    8.95272e+01    3.56925e-06

           Step           Time
       44090000    88180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63507e+03    1.85380e+04    1.24958e+04    1.06700e+03   -2.93949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55983e+03    1.04068e+05    2.80764e+05   -1.71859e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21514e+04   -1.72890e+06    3.49367e+05   -1.37954e+06   -1.09871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.11908e+02    1.61444e+02    3.48676e-06

           Step           Time
       44095000    88190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62427e+03    1.81954e+04    1.23432e+04    1.03285e+03   -2.96873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39875e+03    1.03949e+05    2.77925e+05   -1.71714e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19905e+04   -1.73116e+06    3.48311e+05   -1.38285e+06   -1.09874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.11551e+02   -6.38880e+01    3.47842e-06

           Step           Time
       44100000    88200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38264e+03    1.84233e+04    1.24019e+04    1.03332e+03   -2.87704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.71199e+03    1.03665e+05    2.77525e+05   -1.71698e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21530e+04   -1.73135e+06    3.48825e+05   -1.38252e+06   -1.09869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11512e+02   -3.98577e+01    3.69140e-06

           Step           Time
       44105000    88210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53323e+03    1.83035e+04    1.24788e+04    1.10854e+03   -3.00395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53674e+03    1.03782e+05    2.77123e+05   -1.71195e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21119e+04   -1.72924e+06    3.47653e+05   -1.38159e+06   -1.09868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12005e+02   -2.10275e+02   -1.09429e+02    3.46564e-06

           Step           Time
       44110000    88220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68057e+03    1.81314e+04    1.26108e+04    1.04132e+03   -3.03180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54517e+03    1.03906e+05    2.80231e+05   -1.72194e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20732e+04   -1.73029e+06    3.48364e+05   -1.38193e+06   -1.09862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.12734e+02    9.79432e+01    3.49238e-06

           Step           Time
       44115000    88230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72706e+03    1.83381e+04    1.25172e+04    1.16928e+03   -2.98170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45852e+03    1.03611e+05    2.79998e+05   -1.71516e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22628e+04   -1.72967e+06    3.48459e+05   -1.38121e+06   -1.09865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11064e+02    1.87997e+00    3.56764e-06

           Step           Time
       44120000    88240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54399e+03    1.80985e+04    1.24876e+04    1.17614e+03   -3.06504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49901e+03    1.04170e+05    2.79500e+05   -1.71678e+04   -2.14658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20860e+04   -1.72725e+06    3.48603e+05   -1.37864e+06   -1.09860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11462e+02    6.54591e+01    3.67023e-06

           Step           Time
       44125000    88250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40271e+03    1.82526e+04    1.24614e+04    1.07836e+03   -2.91572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59052e+03    1.03732e+05    2.79735e+05   -1.71926e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20294e+04   -1.73162e+06    3.49328e+05   -1.38230e+06   -1.09857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.12073e+02    5.67263e+01    3.57418e-06

           Step           Time
       44130000    88260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55692e+03    1.82925e+04    1.24717e+04    1.05878e+03   -2.88665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43794e+03    1.03839e+05    2.77992e+05   -1.72051e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20853e+04   -1.73031e+06    3.49585e+05   -1.38072e+06   -1.09854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.12382e+02    2.89864e+01    3.66630e-06

           Step           Time
       44135000    88270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53609e+03    1.80489e+04    1.25618e+04    1.05689e+03   -2.92369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46265e+03    1.04161e+05    2.79727e+05   -1.72011e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19546e+04   -1.73239e+06    3.46966e+05   -1.38542e+06   -1.09849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11388e+02   -2.12283e+02   -1.53873e+01    3.77834e-06

           Step           Time
       44140000    88280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40387e+03    1.81637e+04    1.25125e+04    1.11339e+03   -2.90416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42380e+03    1.04175e+05    2.79484e+05   -1.71446e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21209e+04   -1.73270e+06    3.49243e+05   -1.38346e+06   -1.09847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.10891e+02   -5.59539e+01    3.60254e-06

           Step           Time
       44145000    88290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80550e+03    1.82013e+04    1.24303e+04    1.09602e+03   -2.97230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50541e+03    1.04172e+05    2.78099e+05   -1.71947e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18360e+04   -1.73052e+06    3.48933e+05   -1.38158e+06   -1.09842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.12124e+02   -4.17399e+01    3.63744e-06

           Step           Time
       44150000    88300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57468e+03    1.83729e+04    1.24878e+04    1.06661e+03   -2.95816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45391e+03    1.03691e+05    2.79959e+05   -1.71411e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22553e+04   -1.72881e+06    3.49114e+05   -1.37970e+06   -1.09840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.10806e+02    2.18527e+01    3.68166e-06

           Step           Time
       44155000    88310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54152e+03    1.80637e+04    1.25764e+04    1.12500e+03   -3.00654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63033e+03    1.03994e+05    2.79113e+05   -1.71821e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19051e+04   -1.73006e+06    3.47785e+05   -1.38228e+06   -1.09835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12123e+02   -2.11814e+02    1.67010e+01    3.57173e-06

           Step           Time
       44160000    88320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64949e+03    1.85602e+04    1.23695e+04    1.07719e+03   -3.06210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42737e+03    1.04356e+05    2.78387e+05   -1.71980e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22546e+04   -1.72956e+06    3.47841e+05   -1.38172e+06   -1.09834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.12206e+02    2.16771e+01    3.68259e-06

           Step           Time
       44165000    88330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56883e+03    1.83589e+04    1.25034e+04    1.10457e+03   -3.01764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42481e+03    1.04008e+05    2.78759e+05   -1.71414e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20753e+04   -1.72990e+06    3.51157e+05   -1.37874e+06   -1.09831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15150e+02   -2.10814e+02    2.15027e-01    3.62737e-06

           Step           Time
       44170000    88340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40175e+03    1.87723e+04    1.24474e+04    1.08340e+03   -2.82761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51754e+03    1.03883e+05    2.77353e+05   -1.71706e+04   -2.14406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23670e+04   -1.72623e+06    3.48422e+05   -1.37781e+06   -1.09831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11532e+02    1.37328e+00    3.51893e-06

           Step           Time
       44175000    88350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75414e+03    1.81893e+04    1.23594e+04    1.17369e+03   -2.93312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43383e+03    1.03806e+05    2.79203e+05   -1.71679e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18470e+04   -1.73020e+06    3.47589e+05   -1.38261e+06   -1.09827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11948e+02   -2.11465e+02   -5.67075e+01    3.53682e-06

           Step           Time
       44180000    88360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44837e+03    1.80410e+04    1.25601e+04    1.07787e+03   -2.97079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50018e+03    1.04211e+05    2.79033e+05   -1.71024e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21994e+04   -1.73153e+06    3.48672e+05   -1.38286e+06   -1.09825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.09857e+02   -1.39831e+02    3.57332e-06

           Step           Time
       44185000    88370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51338e+03    1.80803e+04    1.25187e+04    1.07665e+03   -2.98850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41929e+03    1.03903e+05    2.80579e+05   -1.71908e+04   -2.15165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20541e+04   -1.73168e+06    3.49197e+05   -1.38249e+06   -1.09821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.12029e+02    1.02541e+00    3.62265e-06

           Step           Time
       44190000    88380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41328e+03    1.83512e+04    1.26653e+04    1.13641e+03   -2.92727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46181e+03    1.03703e+05    2.78566e+05   -1.71393e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20431e+04   -1.72824e+06    3.49616e+05   -1.37862e+06   -1.09817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.10763e+02   -1.61943e+00    3.70362e-06

           Step           Time
       44195000    88390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20727e+03    1.80329e+04    1.25026e+04    1.05095e+03   -3.00305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61813e+03    1.04191e+05    2.79743e+05   -1.71947e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20272e+04   -1.73234e+06    3.49191e+05   -1.38314e+06   -1.09814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.12124e+02    5.92687e+00    3.57289e-06

           Step           Time
       44200000    88400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62766e+03    1.83364e+04    1.24694e+04    1.07296e+03   -3.01024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53889e+03    1.03803e+05    2.81315e+05   -1.71831e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20841e+04   -1.73120e+06    3.47509e+05   -1.38369e+06   -1.09809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.11840e+02    7.37332e+01    3.50349e-06

           Step           Time
       44205000    88410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68469e+03    1.84028e+04    1.24424e+04    1.02270e+03   -3.00905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50973e+03    1.04004e+05    2.79567e+05   -1.72206e+04   -2.15263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19873e+04   -1.73324e+06    3.47241e+05   -1.38600e+06   -1.09805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11636e+02   -2.12764e+02    6.77892e+00    3.59314e-06

           Step           Time
       44210000    88420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43483e+03    1.80588e+04    1.25931e+04    1.10172e+03   -2.86995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59564e+03    1.04267e+05    2.79930e+05   -1.71716e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21636e+04   -1.72996e+06    3.49374e+05   -1.38059e+06   -1.09809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.11556e+02    7.17738e+01    3.52592e-06

           Step           Time
       44215000    88430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36545e+03    1.81390e+04    1.26496e+04    1.07490e+03   -3.02086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58591e+03    1.04041e+05    2.80420e+05   -1.71336e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21452e+04   -1.73018e+06    3.48912e+05   -1.38126e+06   -1.09802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.10623e+02    5.95202e+01    3.61079e-06

           Step           Time
       44220000    88440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53691e+03    1.82224e+04    1.26910e+04    1.05468e+03   -3.00326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50556e+03    1.04475e+05    2.80352e+05   -1.71725e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21509e+04   -1.73042e+06    3.47746e+05   -1.38268e+06   -1.09796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.11578e+02    4.37869e+01    3.63549e-06

           Step           Time
       44225000    88450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57710e+03    1.84934e+04    1.25309e+04    1.04540e+03   -2.99011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54861e+03    1.04318e+05    2.79713e+05   -1.71701e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20458e+04   -1.73042e+06    3.49909e+05   -1.38052e+06   -1.09794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14030e+02   -2.11518e+02    7.99128e+01    3.65532e-06

           Step           Time
       44230000    88460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68741e+03    1.86208e+04    1.25310e+04    1.11907e+03   -2.97585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42113e+03    1.04113e+05    2.81354e+05   -1.71904e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20287e+04   -1.72724e+06    3.49684e+05   -1.37755e+06   -1.09790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.12018e+02    7.91927e+01    3.72641e-06

           Step           Time
       44235000    88470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43411e+03    1.84676e+04    1.25719e+04    1.10557e+03   -2.99471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53487e+03    1.04495e+05    2.79090e+05   -1.71560e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19843e+04   -1.73139e+06    3.48345e+05   -1.38304e+06   -1.09791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11172e+02    7.85522e+00    3.62832e-06

           Step           Time
       44240000    88480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48976e+03    1.83802e+04    1.25846e+04    1.13314e+03   -2.97349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42256e+03    1.03879e+05    2.76659e+05   -1.71692e+04   -2.14522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20337e+04   -1.72878e+06    3.48636e+05   -1.38014e+06   -1.09788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11498e+02   -8.16515e+01    3.78645e-06

           Step           Time
       44245000    88490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58860e+03    1.82757e+04    1.24797e+04    1.14431e+03   -2.94291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42980e+03    1.03978e+05    2.79095e+05   -1.71665e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22546e+04   -1.73077e+06    3.48586e+05   -1.38219e+06   -1.09786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11431e+02   -4.25569e+01    3.90838e-06

           Step           Time
       44250000    88500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42347e+03    1.82312e+04    1.23666e+04    1.08959e+03   -2.93140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56092e+03    1.04221e+05    2.79988e+05   -1.71647e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18863e+04   -1.73143e+06    3.49257e+05   -1.38217e+06   -1.09783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.11385e+02    1.06843e+02    3.54075e-06

           Step           Time
       44255000    88510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44342e+03    1.82128e+04    1.24971e+04    1.02673e+03   -2.91650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41596e+03    1.04004e+05    2.81129e+05   -1.71799e+04   -2.15174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20782e+04   -1.73103e+06    3.49216e+05   -1.38181e+06   -1.09778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11761e+02    6.08270e+01    3.49000e-06

           Step           Time
       44260000    88520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62416e+03    1.82390e+04    1.26169e+04    1.13476e+03   -2.92525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50836e+03    1.04196e+05    2.79093e+05   -1.71581e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20122e+04   -1.72954e+06    3.49284e+05   -1.38026e+06   -1.09775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.11223e+02   -5.51971e+01    3.70215e-06

           Step           Time
       44265000    88530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42698e+03    1.83734e+04    1.24640e+04    1.02971e+03   -2.99677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58495e+03    1.04338e+05    2.79662e+05   -1.71782e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20904e+04   -1.72995e+06    3.50641e+05   -1.37931e+06   -1.09774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14687e+02   -2.11718e+02    5.90901e+01    3.57029e-06

           Step           Time
       44270000    88540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74086e+03    1.85668e+04    1.24022e+04    1.02026e+03   -2.90733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46934e+03    1.03828e+05    2.78432e+05   -1.71642e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21034e+04   -1.72795e+06    3.48879e+05   -1.37907e+06   -1.09771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.11374e+02   -1.07515e+01    3.64534e-06

           Step           Time
       44275000    88550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61654e+03    1.85975e+04    1.26499e+04    1.02270e+03   -2.94666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36184e+03    1.04140e+05    2.78614e+05   -1.71794e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21488e+04   -1.72832e+06    3.49830e+05   -1.37849e+06   -1.09770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13959e+02   -2.11748e+02   -2.90375e+01    3.63181e-06

           Step           Time
       44280000    88560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78732e+03    1.85053e+04    1.25802e+04    1.06873e+03   -2.98953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40070e+03    1.04023e+05    2.78682e+05   -1.71855e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22346e+04   -1.73061e+06    3.48268e+05   -1.38234e+06   -1.09763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.11898e+02   -6.84872e+01    3.50688e-06

           Step           Time
       44285000    88570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46307e+03    1.83433e+04    1.24903e+04    1.11673e+03   -2.86931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47891e+03    1.04075e+05    2.81249e+05   -1.72056e+04   -2.15417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20972e+04   -1.73293e+06    3.48830e+05   -1.38410e+06   -1.09762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.12392e+02    6.54467e+01    3.62379e-06

           Step           Time
       44290000    88580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62625e+03    1.79830e+04    1.25730e+04    1.10551e+03   -2.89378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43257e+03    1.04081e+05    2.79762e+05   -1.71418e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22678e+04   -1.72888e+06    3.48966e+05   -1.37991e+06   -1.09758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.10823e+02    4.06386e-01    3.58126e-06

           Step           Time
       44295000    88590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66878e+03    1.83796e+04    1.24753e+04    1.16106e+03   -2.90118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40218e+03    1.03953e+05    2.81878e+05   -1.71688e+04   -2.15209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23049e+04   -1.72994e+06    3.47910e+05   -1.38203e+06   -1.09750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11487e+02    1.07402e+02    3.64640e-06

           Step           Time
       44300000    88600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92962e+03    1.86506e+04    1.25973e+04    1.09822e+03   -2.81581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50079e+03    1.03989e+05    2.79810e+05   -1.71809e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22458e+04   -1.72879e+06    3.50992e+05   -1.37780e+06   -1.09753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15001e+02   -2.11786e+02    5.18784e+01    3.44489e-06

           Step           Time
       44305000    88610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54575e+03    1.81552e+04    1.26413e+04    1.06974e+03   -3.02643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60941e+03    1.04421e+05    2.78898e+05   -1.71145e+04   -2.14680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20351e+04   -1.72757e+06    3.48944e+05   -1.37862e+06   -1.09752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10152e+02   -3.00453e+00    3.63093e-06

           Step           Time
       44310000    88620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47217e+03    1.84284e+04    1.24516e+04    1.04170e+03   -3.05329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58054e+03    1.04030e+05    2.77599e+05   -1.71457e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19365e+04   -1.73018e+06    3.46956e+05   -1.38322e+06   -1.09748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.10918e+02   -5.20772e+01    3.41415e-06

           Step           Time
       44315000    88630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59365e+03    1.85841e+04    1.24550e+04    1.09386e+03   -2.93087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38005e+03    1.03861e+05    2.78974e+05   -1.71489e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20891e+04   -1.72899e+06    3.47694e+05   -1.38129e+06   -1.09746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.10999e+02   -9.03128e+00    3.50805e-06

           Step           Time
       44320000    88640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49357e+03    1.83448e+04    1.25241e+04    1.08791e+03   -3.03749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44116e+03    1.04139e+05    2.78770e+05   -1.71817e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20619e+04   -1.73164e+06    3.49721e+05   -1.38192e+06   -1.09748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.11805e+02   -2.74448e+01    3.62174e-06

           Step           Time
       44325000    88650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51995e+03    1.86081e+04    1.24188e+04    1.06077e+03   -3.09080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58619e+03    1.03667e+05    2.77813e+05   -1.71566e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19823e+04   -1.72943e+06    3.47782e+05   -1.38165e+06   -1.09739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12121e+02   -2.11186e+02   -5.60397e+01    3.72229e-06

           Step           Time
       44330000    88660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57711e+03    1.81881e+04    1.24781e+04    1.17397e+03   -3.03231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55082e+03    1.03930e+05    2.80224e+05   -1.72084e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20542e+04   -1.73130e+06    3.48207e+05   -1.38310e+06   -1.09736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.12463e+02    6.27725e+01    3.60749e-06

           Step           Time
       44335000    88670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52208e+03    1.80297e+04    1.24781e+04    1.07949e+03   -2.97567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40649e+03    1.04050e+05    2.81575e+05   -1.71852e+04   -2.15213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19687e+04   -1.73118e+06    3.49336e+05   -1.38184e+06   -1.09734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.11890e+02    6.41498e+01    3.66737e-06

           Step           Time
       44340000    88680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50383e+03    1.81530e+04    1.25486e+04    1.11274e+03   -3.03635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40986e+03    1.04079e+05    2.76674e+05   -1.71483e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20654e+04   -1.73116e+06    3.48461e+05   -1.38270e+06   -1.09732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10982e+02   -1.57253e+02    3.49907e-06

           Step           Time
       44345000    88690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41779e+03    1.82559e+04    1.26894e+04    1.14607e+03   -3.00679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64252e+03    1.04068e+05    2.78797e+05   -1.71673e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20974e+04   -1.72834e+06    3.49271e+05   -1.37907e+06   -1.09731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11450e+02    4.68042e+01    3.70696e-06

           Step           Time
       44350000    88700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55662e+03    1.83809e+04    1.24898e+04    1.08852e+03   -3.01876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57160e+03    1.04143e+05    2.77894e+05   -1.71442e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20704e+04   -1.72885e+06    3.49122e+05   -1.37973e+06   -1.09725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.10882e+02   -9.49979e+00    3.64034e-06

           Step           Time
       44355000    88710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50319e+03    1.84035e+04    1.27071e+04    1.13121e+03   -3.05180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44182e+03    1.04079e+05    2.81834e+05   -1.71711e+04   -2.15106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22713e+04   -1.72891e+06    3.49562e+05   -1.37935e+06   -1.09719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.11543e+02    1.30670e+02    3.70089e-06

           Step           Time
       44360000    88720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47958e+03    1.81019e+04    1.24988e+04    1.11238e+03   -2.98610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60298e+03    1.04428e+05    2.78432e+05   -1.71825e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20629e+04   -1.73003e+06    3.49711e+05   -1.38032e+06   -1.09717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.11824e+02    3.12421e+01    3.52461e-06

           Step           Time
       44365000    88730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50858e+03    1.79377e+04    1.24738e+04    1.11864e+03   -3.06484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50479e+03    1.04151e+05    2.82254e+05   -1.71963e+04   -2.15409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22336e+04   -1.73217e+06    3.49588e+05   -1.38258e+06   -1.09712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.12164e+02    1.52738e+02    3.69324e-06

           Step           Time
       44370000    88740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59895e+03    1.85335e+04    1.25836e+04    1.10540e+03   -3.00414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53182e+03    1.03826e+05    2.77640e+05   -1.71863e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21095e+04   -1.72974e+06    3.48722e+05   -1.38102e+06   -1.09709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11918e+02   -3.34071e+01    3.64711e-06

           Step           Time
       44375000    88750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03212e+03    1.82553e+04    1.27453e+04    1.10710e+03   -3.01153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37833e+03    1.04496e+05    2.78680e+05   -1.71656e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20233e+04   -1.72908e+06    3.48925e+05   -1.38015e+06   -1.09705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11408e+02   -4.89557e+01    3.42816e-06

           Step           Time
       44380000    88760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40591e+03    1.81657e+04    1.26127e+04    1.07195e+03   -2.96921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60912e+03    1.04227e+05    2.80913e+05   -1.72022e+04   -2.15287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20314e+04   -1.73200e+06    3.49428e+05   -1.38257e+06   -1.09707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.12309e+02    1.10927e+02    3.56620e-06

           Step           Time
       44385000    88770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50180e+03    1.84555e+04    1.23074e+04    1.11891e+03   -3.03287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53139e+03    1.04073e+05    2.80510e+05   -1.71821e+04   -2.15384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20174e+04   -1.73354e+06    3.46301e+05   -1.38724e+06   -1.09697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10792e+02   -2.11815e+02    1.42711e+01    3.41490e-06

           Step           Time
       44390000    88780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15372e+03    1.84811e+04    1.26060e+04    1.12026e+03   -2.99820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59729e+03    1.04097e+05    2.79274e+05   -1.71821e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21731e+04   -1.72957e+06    3.46811e+05   -1.38276e+06   -1.09695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11250e+02   -2.11815e+02    7.33856e+01    3.52019e-06

           Step           Time
       44395000    88790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77663e+03    1.83196e+04    1.27026e+04    1.01054e+03   -2.92920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40708e+03    1.04105e+05    2.80017e+05   -1.71170e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20191e+04   -1.72806e+06    3.48871e+05   -1.37919e+06   -1.09696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10215e+02   -5.28288e+01    3.60407e-06

           Step           Time
       44400000    88800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57960e+03    1.84877e+04    1.24870e+04    1.19258e+03   -2.92769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45449e+03    1.04373e+05    2.78397e+05   -1.71602e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19775e+04   -1.72874e+06    3.47966e+05   -1.38077e+06   -1.09690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.11275e+02   -7.15199e+00    3.57627e-06

           Step           Time
       44405000    88810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74308e+03    1.84496e+04    1.26012e+04    1.06686e+03   -2.92662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46514e+03    1.03959e+05    2.76211e+05   -1.71526e+04   -2.14449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20330e+04   -1.72804e+06    3.47998e+05   -1.38004e+06   -1.09684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.11087e+02   -4.19765e+01    3.49911e-06

           Step           Time
       44410000    88820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47337e+03    1.82793e+04    1.24001e+04    1.13140e+03   -2.87972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53303e+03    1.04198e+05    2.78252e+05   -1.71824e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20781e+04   -1.73266e+06    3.48034e+05   -1.38463e+06   -1.09685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11822e+02   -4.78605e+01    3.47545e-06

           Step           Time
       44415000    88830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39798e+03    1.79799e+04    1.27973e+04    1.09069e+03   -2.98720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50827e+03    1.04300e+05    2.80226e+05   -1.71626e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18862e+04   -1.73199e+06    3.48474e+05   -1.38352e+06   -1.09680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11335e+02    2.96658e+01    3.54583e-06

           Step           Time
       44420000    88840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64790e+03    1.85195e+04    1.26718e+04    1.07649e+03   -2.98604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53709e+03    1.03991e+05    2.79700e+05   -1.71775e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21874e+04   -1.72797e+06    3.50416e+05   -1.37755e+06   -1.09678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14485e+02   -2.11702e+02    8.93192e+01    3.65897e-06

           Step           Time
       44425000    88850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60888e+03    1.80328e+04    1.25549e+04    1.07719e+03   -2.97495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44865e+03    1.03883e+05    2.77667e+05   -1.71551e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19369e+04   -1.73108e+06    3.49243e+05   -1.38183e+06   -1.09674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11150e+02   -4.95014e+01    3.57949e-06

           Step           Time
       44430000    88860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56997e+03    1.84083e+04    1.24964e+04    1.03582e+03   -2.98557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50276e+03    1.04218e+05    2.80846e+05   -1.71814e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20377e+04   -1.72805e+06    3.48270e+05   -1.37978e+06   -1.09668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.11796e+02    1.44025e+02    3.48616e-06

           Step           Time
       44435000    88870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53847e+03    1.85211e+04    1.26400e+04    1.14218e+03   -2.89334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41410e+03    1.03768e+05    2.78757e+05   -1.71530e+04   -2.14738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20622e+04   -1.72858e+06    3.49639e+05   -1.37894e+06   -1.09667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13787e+02   -2.11099e+02   -8.36352e+00    3.58371e-06

           Step           Time
       44440000    88880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76367e+03    1.82999e+04    1.24989e+04    1.06588e+03   -2.97409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48989e+03    1.03442e+05    2.76668e+05   -1.71500e+04   -2.14401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23800e+04   -1.72752e+06    3.49036e+05   -1.37849e+06   -1.09665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.11024e+02   -9.50607e+01    3.52216e-06

           Step           Time
       44445000    88890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41531e+03    1.84748e+04    1.23974e+04    1.10822e+03   -2.92607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42965e+03    1.04274e+05    2.77825e+05   -1.71665e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18443e+04   -1.73063e+06    3.48211e+05   -1.38242e+06   -1.09660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.11429e+02   -7.61077e+01    3.42416e-06

           Step           Time
       44450000    88900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44879e+03    1.83650e+04    1.26707e+04    1.07462e+03   -3.05986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45115e+03    1.04609e+05    2.77319e+05   -1.71403e+04   -2.14463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22528e+04   -1.72664e+06    3.48172e+05   -1.37846e+06   -1.09659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.10787e+02   -4.15535e+01    3.65422e-06

           Step           Time
       44455000    88910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50199e+03    1.82059e+04    1.24719e+04    1.08343e+03   -2.99553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54303e+03    1.04375e+05    2.81288e+05   -1.71884e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22291e+04   -1.73017e+06    3.47881e+05   -1.38229e+06   -1.09653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.11970e+02    1.53770e+02    3.65341e-06

           Step           Time
       44460000    88920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52940e+03    1.84649e+04    1.24460e+04    1.10750e+03   -2.97255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48867e+03    1.03865e+05    2.79280e+05   -1.71992e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20250e+04   -1.73181e+06    3.49196e+05   -1.38262e+06   -1.09652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.12235e+02    3.62028e+01    3.60355e-06

           Step           Time
       44465000    88930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57768e+03    1.83700e+04    1.25460e+04    1.03431e+03   -3.06285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49776e+03    1.04053e+05    2.77725e+05   -1.71301e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21509e+04   -1.72925e+06    3.49007e+05   -1.38024e+06   -1.09646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.10535e+02   -3.46404e+01    3.62758e-06

           Step           Time
       44470000    88940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59111e+03    1.84705e+04    1.24861e+04    1.02044e+03   -3.10558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38120e+03    1.03706e+05    2.80345e+05   -1.71494e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21599e+04   -1.72886e+06    3.47063e+05   -1.38180e+06   -1.09644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11476e+02   -2.11009e+02    1.37107e+01    3.51224e-06

           Step           Time
       44475000    88950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67052e+03    1.81911e+04    1.25761e+04    1.04905e+03   -2.97250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49680e+03    1.04041e+05    2.78104e+05   -1.71407e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19262e+04   -1.73053e+06    3.48611e+05   -1.38192e+06   -1.09641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10795e+02   -7.87930e+01    3.60358e-06

           Step           Time
       44480000    88960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51735e+03    1.80780e+04    1.22131e+04    1.06911e+03   -2.95770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48615e+03    1.04106e+05    2.79979e+05   -1.71532e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.73086e+06    3.49201e+05   -1.38166e+06   -1.09639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11102e+02    1.67714e+01    3.75983e-06

           Step           Time
       44485000    88970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74535e+03    1.80554e+04    1.25470e+04    1.02710e+03   -2.84942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51070e+03    1.04104e+05    2.79422e+05   -1.71773e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20386e+04   -1.72967e+06    3.48780e+05   -1.38089e+06   -1.09633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11697e+02   -2.98802e+01    3.65226e-06

Writing checkpoint, step 44489700 at Thu Dec 14 07:59:24 2023


           Step           Time
       44490000    88980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49018e+03    1.81667e+04    1.24546e+04    1.07826e+03   -2.90953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65309e+03    1.04037e+05    2.80705e+05   -1.71468e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22129e+04   -1.73083e+06    3.48733e+05   -1.38210e+06   -1.09630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10946e+02    3.83657e+01    3.61702e-06

           Step           Time
       44495000    88990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38051e+03    1.82929e+04    1.22907e+04    1.09522e+03   -2.84709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51302e+03    1.04279e+05    2.77976e+05   -1.71620e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21295e+04   -1.73086e+06    3.48323e+05   -1.38254e+06   -1.09628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11321e+02    7.53305e+00    3.62749e-06

           Step           Time
       44500000    89000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55591e+03    1.80698e+04    1.25811e+04    1.15313e+03   -2.93027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45345e+03    1.03798e+05    2.78458e+05   -1.71510e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20876e+04   -1.73064e+06    3.48353e+05   -1.38229e+06   -1.09625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.11048e+02   -3.45640e+01    3.45864e-06

           Step           Time
       44505000    89010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71902e+03    1.83331e+04    1.24802e+04    1.11314e+03   -2.84410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45970e+03    1.04148e+05    2.81231e+05   -1.71564e+04   -2.15169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20903e+04   -1.73012e+06    3.48776e+05   -1.38134e+06   -1.09621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11182e+02    3.65226e+01    3.65531e-06

           Step           Time
       44510000    89020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42723e+03    1.84455e+04    1.24591e+04    1.09051e+03   -2.97048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49245e+03    1.04054e+05    2.78721e+05   -1.71574e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21850e+04   -1.72895e+06    3.47152e+05   -1.38180e+06   -1.09616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11556e+02   -2.11207e+02   -5.11922e+01    3.58715e-06

           Step           Time
       44515000    89030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27654e+03    1.83537e+04    1.25789e+04    1.10534e+03   -2.99542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40351e+03    1.03838e+05    2.80215e+05   -1.71570e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23706e+04   -1.72990e+06    3.49854e+05   -1.38005e+06   -1.09618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13981e+02   -2.11196e+02    7.42070e+01    3.62803e-06

           Step           Time
       44520000    89040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56076e+03    1.87610e+04    1.25197e+04    1.13424e+03   -2.90397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61059e+03    1.04456e+05    2.77700e+05   -1.71101e+04   -2.14566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21452e+04   -1.72679e+06    3.50472e+05   -1.37632e+06   -1.09609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14535e+02   -2.10044e+02   -3.37174e+01    3.51531e-06

           Step           Time
       44525000    89050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68391e+03    1.84439e+04    1.25191e+04    1.11184e+03   -2.99275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44062e+03    1.04020e+05    2.80155e+05   -1.71979e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21653e+04   -1.72926e+06    3.49194e+05   -1.38007e+06   -1.09606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.12203e+02    5.77157e+01    3.58867e-06

           Step           Time
       44530000    89060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56399e+03    1.83532e+04    1.24952e+04    1.06469e+03   -2.97349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52164e+03    1.04178e+05    2.81159e+05   -1.71693e+04   -2.15244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20744e+04   -1.73117e+06    3.48970e+05   -1.38220e+06   -1.09605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11498e+02    9.59727e+01    3.46149e-06

           Step           Time
       44535000    89070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72799e+03    1.84008e+04    1.25124e+04    1.10008e+03   -2.96917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41511e+03    1.04575e+05    2.81623e+05   -1.72183e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20253e+04   -1.72983e+06    3.49948e+05   -1.37988e+06   -1.09600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14064e+02   -2.12706e+02    8.38570e+01    3.45936e-06

           Step           Time
       44540000    89080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45493e+03    1.82367e+04    1.24199e+04    1.05708e+03   -2.95071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43923e+03    1.04356e+05    2.78160e+05   -1.71527e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21306e+04   -1.73019e+06    3.48207e+05   -1.38198e+06   -1.09602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.11092e+02   -1.31693e+01    3.58220e-06

           Step           Time
       44545000    89090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59338e+03    1.82721e+04    1.23487e+04    1.15995e+03   -3.06156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48372e+03    1.04277e+05    2.80046e+05   -1.71835e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20278e+04   -1.73080e+06    3.48962e+05   -1.38184e+06   -1.09598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11848e+02    2.80196e+01    3.56067e-06

           Step           Time
       44550000    89100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55455e+03    1.84033e+04    1.25380e+04    1.07720e+03   -3.00627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43241e+03    1.03889e+05    2.78072e+05   -1.71688e+04   -2.14704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20873e+04   -1.72916e+06    3.49172e+05   -1.37998e+06   -1.09595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.11487e+02   -4.89450e+01    3.63801e-06

           Step           Time
       44555000    89110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63142e+03    1.83651e+04    1.23951e+04    9.44489e+02   -2.99695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38237e+03    1.04306e+05    2.81072e+05   -1.71611e+04   -2.15296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20683e+04   -1.73195e+06    3.47333e+05   -1.38462e+06   -1.09590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11718e+02   -2.11298e+02   -4.10534e+00    3.55169e-06

           Step           Time
       44560000    89120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61358e+03    1.82779e+04    1.24639e+04    1.09148e+03   -2.98269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43002e+03    1.03954e+05    2.81795e+05   -1.71610e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.73016e+06    3.47676e+05   -1.38249e+06   -1.09587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12026e+02   -2.11294e+02    1.62617e+02    3.49017e-06

           Step           Time
       44565000    89130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55963e+03    1.81541e+04    1.25026e+04    1.08345e+03   -3.03123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51005e+03    1.04443e+05    2.78875e+05   -1.71523e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22334e+04   -1.73028e+06    3.47484e+05   -1.38279e+06   -1.09584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11853e+02   -2.11082e+02    1.02911e+01    3.48237e-06

           Step           Time
       44570000    89140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65726e+03    1.82935e+04    1.25669e+04    1.08169e+03   -3.06408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35907e+03    1.04219e+05    2.79418e+05   -1.71331e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20707e+04   -1.73086e+06    3.48378e+05   -1.38249e+06   -1.09584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.10609e+02   -8.79694e+01    3.54544e-06

           Step           Time
       44575000    89150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51854e+03    1.81692e+04    1.23881e+04    1.11186e+03   -3.02250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41956e+03    1.04174e+05    2.79765e+05   -1.71774e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19694e+04   -1.73189e+06    3.49166e+05   -1.38272e+06   -1.09583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11698e+02    5.66982e+01    3.56422e-06

           Step           Time
       44580000    89160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58461e+03    1.81329e+04    1.23883e+04    1.20394e+03   -3.01158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42710e+03    1.03831e+05    2.81365e+05   -1.71690e+04   -2.15236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20304e+04   -1.73158e+06    3.48525e+05   -1.38306e+06   -1.09582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11492e+02    2.42353e+01    3.44054e-06

           Step           Time
       44585000    89170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63523e+03    1.83278e+04    1.25615e+04    1.13823e+03   -2.95108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45030e+03    1.04055e+05    2.78837e+05   -1.71521e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21743e+04   -1.73024e+06    3.49692e+05   -1.38055e+06   -1.09584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13835e+02   -2.11077e+02   -2.12577e+01    3.57083e-06

           Step           Time
       44590000    89180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58641e+03    1.85457e+04    1.23905e+04    1.11031e+03   -3.00539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45982e+03    1.04051e+05    2.78788e+05   -1.71610e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21281e+04   -1.72982e+06    3.49824e+05   -1.38000e+06   -1.09575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.11296e+02    5.58319e+00    3.57985e-06

           Step           Time
       44595000    89190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60084e+03    1.83714e+04    1.25313e+04    1.13922e+03   -2.98444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50957e+03    1.03884e+05    2.78728e+05   -1.71855e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19874e+04   -1.73126e+06    3.48922e+05   -1.38234e+06   -1.09573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.11898e+02   -2.85731e+01    3.61281e-06

           Step           Time
       44600000    89200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62753e+03    1.82705e+04    1.26169e+04    1.14589e+03   -2.99753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45007e+03    1.04179e+05    2.80243e+05   -1.71754e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20201e+04   -1.72939e+06    3.47092e+05   -1.38229e+06   -1.09568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11502e+02   -2.11650e+02    4.52529e+00    3.52529e-06

           Step           Time
       44605000    89210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61099e+03    1.78928e+04    1.24716e+04    1.08147e+03   -3.03599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53695e+03    1.04363e+05    2.79302e+05   -1.71621e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20244e+04   -1.73195e+06    3.48786e+05   -1.38316e+06   -1.09566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.11321e+02   -5.26094e+01    3.69098e-06

           Step           Time
       44610000    89220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37980e+03    1.81225e+04    1.27054e+04    1.09847e+03   -3.03276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66436e+03    1.04163e+05    2.78853e+05   -1.71652e+04   -2.14803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22234e+04   -1.72902e+06    3.48965e+05   -1.38005e+06   -1.09566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11399e+02    7.78590e+01    3.64238e-06

           Step           Time
       44615000    89230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35885e+03    1.81083e+04    1.25741e+04    1.09711e+03   -2.97395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40051e+03    1.04419e+05    2.79788e+05   -1.71720e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20844e+04   -1.73228e+06    3.48292e+05   -1.38399e+06   -1.09561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.11566e+02    2.08593e+01    3.61683e-06

           Step           Time
       44620000    89240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60939e+03    1.81849e+04    1.25179e+04    1.07976e+03   -2.95030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49125e+03    1.03602e+05    2.81474e+05   -1.71379e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18757e+04   -1.73062e+06    3.46859e+05   -1.38376e+06   -1.09555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11292e+02   -2.10727e+02    4.83146e+01    3.48096e-06

           Step           Time
       44625000    89250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72954e+03    1.83253e+04    1.25755e+04    1.03506e+03   -3.02073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36991e+03    1.03584e+05    2.78210e+05   -1.71465e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23284e+04   -1.73023e+06    3.46416e+05   -1.38382e+06   -1.09552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10895e+02   -2.10939e+02   -7.42710e+01    3.38844e-06

           Step           Time
       44630000    89260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49865e+03    1.82825e+04    1.25830e+04    1.11723e+03   -3.08554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49906e+03    1.04065e+05    2.77732e+05   -1.71893e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.72937e+06    3.47131e+05   -1.38224e+06   -1.09551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11536e+02   -2.11992e+02   -6.64808e+01    3.45165e-06

           Step           Time
       44635000    89270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38536e+03    1.78942e+04    1.26066e+04    1.12448e+03   -2.99638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52432e+03    1.04300e+05    2.78865e+05   -1.71921e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20632e+04   -1.73092e+06    3.49248e+05   -1.38167e+06   -1.09550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.12061e+02    5.07929e+01    3.52166e-06

           Step           Time
       44640000    89280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58583e+03    1.79138e+04    1.24878e+04    1.07052e+03   -3.01577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50211e+03    1.04489e+05    2.77169e+05   -1.71646e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20247e+04   -1.73402e+06    3.50262e+05   -1.38375e+06   -1.09547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14347e+02   -2.11384e+02   -1.12193e+02    3.45513e-06

           Step           Time
       44645000    89290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41719e+03    1.85063e+04    1.24654e+04    1.02296e+03   -3.04261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57703e+03    1.03892e+05    2.79848e+05   -1.72045e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22281e+04   -1.73010e+06    3.48798e+05   -1.38130e+06   -1.09543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.12367e+02    5.68720e+01    3.53747e-06

           Step           Time
       44650000    89300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74878e+03    1.81489e+04    1.25305e+04    1.15586e+03   -3.02366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45582e+03    1.04419e+05    2.73994e+05   -1.71405e+04   -2.14184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20165e+04   -1.72754e+06    3.47789e+05   -1.37975e+06   -1.09543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12127e+02   -2.10791e+02   -2.74728e+02    3.55093e-06

           Step           Time
       44655000    89310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65548e+03    1.78745e+04    1.25163e+04    1.21268e+03   -2.89442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39286e+03    1.03887e+05    2.81079e+05   -1.71814e+04   -2.15406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20036e+04   -1.73351e+06    3.48972e+05   -1.38454e+06   -1.09541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11796e+02   -2.36843e+01    3.58757e-06

           Step           Time
       44660000    89320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39217e+03    1.83210e+04    1.24229e+04    1.06113e+03   -2.90659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41881e+03    1.04393e+05    2.76555e+05   -1.71608e+04   -2.14611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19578e+04   -1.72966e+06    3.49042e+05   -1.38062e+06   -1.09537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11289e+02   -6.85083e+01    3.47404e-06

           Step           Time
       44665000    89330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54721e+03    1.81596e+04    1.24007e+04    1.04964e+03   -3.03290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61238e+03    1.04096e+05    2.79776e+05   -1.71273e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22331e+04   -1.73047e+06    3.50924e+05   -1.37954e+06   -1.09537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14940e+02   -2.10466e+02    1.21167e+00    3.55833e-06

           Step           Time
       44670000    89340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74905e+03    1.79315e+04    1.25752e+04    1.12907e+03   -3.06407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56597e+03    1.04214e+05    2.81137e+05   -1.71469e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23611e+04   -1.72817e+06    3.47746e+05   -1.38043e+06   -1.09530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12088e+02   -2.10949e+02    9.77794e+01    3.67366e-06

           Step           Time
       44675000    89350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57021e+03    1.82377e+04    1.24734e+04    1.06756e+03   -2.97145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52090e+03    1.03932e+05    2.80012e+05   -1.72053e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19307e+04   -1.73140e+06    3.47767e+05   -1.38363e+06   -1.09531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.12385e+02    5.75905e+01    3.55520e-06

           Step           Time
       44680000    89360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65244e+03    1.80045e+04    1.24175e+04    1.00510e+03   -2.98234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44802e+03    1.04026e+05    2.81119e+05   -1.71859e+04   -2.15319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20641e+04   -1.73262e+06    3.48903e+05   -1.38371e+06   -1.09531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11907e+02   -1.62190e+01    3.70409e-06

           Step           Time
       44685000    89370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64275e+03    1.81160e+04    1.25617e+04    1.08546e+03   -2.93927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56841e+03    1.04388e+05    2.81386e+05   -1.71415e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19983e+04   -1.72979e+06    3.48609e+05   -1.38118e+06   -1.09526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10815e+02    7.75749e+01    3.62871e-06

           Step           Time
       44690000    89380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43071e+03    1.83654e+04    1.24267e+04    1.15596e+03   -2.90475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41639e+03    1.04537e+05    2.80851e+05   -1.71699e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22847e+04   -1.73047e+06    3.48198e+05   -1.38227e+06   -1.09522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11514e+02    8.82664e+01    3.71800e-06

           Step           Time
       44695000    89390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39633e+03    1.81487e+04    1.23278e+04    1.08909e+03   -2.99586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43754e+03    1.04888e+05    2.76864e+05   -1.71397e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21398e+04   -1.73025e+06    3.48375e+05   -1.38188e+06   -1.09522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.10772e+02   -8.11943e+01    3.68970e-06

           Step           Time
       44700000    89400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43127e+03    1.83326e+04    1.25647e+04    1.12038e+03   -3.03664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47053e+03    1.05113e+05    2.78400e+05   -1.71144e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20607e+04   -1.72850e+06    3.47528e+05   -1.38098e+06   -1.09515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.10150e+02   -6.15598e+01    3.48213e-06

           Step           Time
       44705000    89410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70649e+03    1.82763e+04    1.24953e+04    1.00796e+03   -3.02693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48320e+03    1.05209e+05    2.79974e+05   -1.71492e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22350e+04   -1.72935e+06    3.48394e+05   -1.38096e+06   -1.09511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11006e+02    3.47137e+01    3.58566e-06

           Step           Time
       44710000    89420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60936e+03    1.80240e+04    1.23802e+04    1.13389e+03   -3.01212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47317e+03    1.04262e+05    2.81208e+05   -1.71918e+04   -2.15309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21215e+04   -1.73209e+06    3.49051e+05   -1.38303e+06   -1.09509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.12052e+02    8.15004e+01    3.60106e-06

           Step           Time
       44715000    89430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68115e+03    1.85890e+04    1.23401e+04    1.07106e+03   -2.98746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48452e+03    1.04306e+05    2.76728e+05   -1.71301e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19627e+04   -1.72893e+06    3.48459e+05   -1.38047e+06   -1.09503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.10537e+02   -8.14742e+01    3.55413e-06

           Step           Time
       44720000    89440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49493e+03    1.87446e+04    1.23170e+04    1.05169e+03   -2.91383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41310e+03    1.04284e+05    2.77817e+05   -1.71930e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21191e+04   -1.73006e+06    3.48230e+05   -1.38183e+06   -1.09496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.12083e+02   -1.69094e+01    3.61384e-06

           Step           Time
       44725000    89450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70427e+03    1.82446e+04    1.25741e+04    1.14906e+03   -3.01566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53440e+03    1.04727e+05    2.79844e+05   -1.71527e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21512e+04   -1.72959e+06    3.47683e+05   -1.38191e+06   -1.09494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.11090e+02    1.53791e+01    3.54104e-06

           Step           Time
       44730000    89460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48563e+03    1.83058e+04    1.24200e+04    1.08903e+03   -2.97900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59778e+03    1.04752e+05    2.80158e+05   -1.71936e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22116e+04   -1.72995e+06    3.49404e+05   -1.38055e+06   -1.09497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.12098e+02    1.07445e+02    3.57730e-06

           Step           Time
       44735000    89470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52985e+03    1.80738e+04    1.25020e+04    1.10728e+03   -3.02167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46605e+03    1.04782e+05    2.78390e+05   -1.71696e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21760e+04   -1.72800e+06    3.47663e+05   -1.38034e+06   -1.09495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.11507e+02    1.91794e+01    3.69770e-06

           Step           Time
       44740000    89480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81185e+03    1.82264e+04    1.23305e+04    1.11669e+03   -3.02720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45469e+03    1.04406e+05    2.80496e+05   -1.71923e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21837e+04   -1.72767e+06    3.49643e+05   -1.37802e+06   -1.09490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.12066e+02    8.99360e+01    3.60341e-06

           Step           Time
       44745000    89490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50435e+03    1.83358e+04    1.26388e+04    1.03664e+03   -2.90662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60995e+03    1.04621e+05    2.78869e+05   -1.71464e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20420e+04   -1.72747e+06    3.51268e+05   -1.37621e+06   -1.09487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15250e+02   -2.10935e+02    3.13548e+01    3.51234e-06

           Step           Time
       44750000    89500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83617e+03    1.82816e+04    1.26310e+04    1.14907e+03   -2.95786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35543e+03    1.04434e+05    2.79703e+05   -1.71503e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20437e+04   -1.72860e+06    3.48862e+05   -1.37974e+06   -1.09481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.11033e+02   -5.34091e+01    3.50721e-06

           Step           Time
       44755000    89510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58531e+03    1.79431e+04    1.25820e+04    1.15629e+03   -2.94320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46196e+03    1.04608e+05    2.79704e+05   -1.71677e+04   -2.15087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21138e+04   -1.73083e+06    3.49683e+05   -1.38115e+06   -1.09482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.11461e+02    2.99900e+01    3.56027e-06

           Step           Time
       44760000    89520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37609e+03    1.82887e+04    1.25455e+04    1.07163e+03   -2.88842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51418e+03    1.04859e+05    2.76644e+05   -1.71308e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22581e+04   -1.72846e+06    3.49931e+05   -1.37853e+06   -1.09478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14049e+02   -2.10552e+02   -1.19950e+02    3.57683e-06

           Step           Time
       44765000    89530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26963e+03    1.84350e+04    1.23743e+04    1.12049e+03   -2.98677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52210e+03    1.04823e+05    2.81874e+05   -1.71682e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21240e+04   -1.72994e+06    3.48448e+05   -1.38149e+06   -1.09472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11471e+02    1.43653e+02    3.52376e-06

           Step           Time
       44770000    89540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49649e+03    1.80972e+04    1.24425e+04    1.14208e+03   -2.96246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57144e+03    1.04915e+05    2.79031e+05   -1.71902e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19948e+04   -1.72866e+06    3.49460e+05   -1.37920e+06   -1.09467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.12015e+02    1.10692e+01    3.61453e-06

           Step           Time
       44775000    89550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44939e+03    1.80502e+04    1.24614e+04    1.03908e+03   -2.94575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47227e+03    1.04860e+05    2.79880e+05   -1.71247e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22006e+04   -1.72823e+06    3.49049e+05   -1.37919e+06   -1.09468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.10403e+02    2.30346e+01    3.60889e-06

           Step           Time
       44780000    89560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82142e+03    1.82413e+04    1.23130e+04    9.85900e+02   -2.94202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38920e+03    1.04402e+05    2.79545e+05   -1.71623e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20431e+04   -1.73091e+06    3.48435e+05   -1.38248e+06   -1.09463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11328e+02   -6.18738e+01    3.44028e-06

           Step           Time
       44785000    89570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56140e+03    1.82478e+04    1.23640e+04    1.04407e+03   -3.14094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61993e+03    1.04165e+05    2.79717e+05   -1.71549e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22267e+04   -1.72933e+06    3.46062e+05   -1.38327e+06   -1.09459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.11144e+02    2.86349e+01    3.72193e-06

           Step           Time
       44790000    89580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73824e+03    1.84567e+04    1.25096e+04    1.06773e+03   -2.87818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46859e+03    1.04280e+05    2.78228e+05   -1.71400e+04   -2.14554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23204e+04   -1.72649e+06    3.50166e+05   -1.37633e+06   -1.09458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14260e+02   -2.10779e+02   -6.87682e-02    3.63559e-06

           Step           Time
       44795000    89590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41378e+03    1.83694e+04    1.22983e+04    1.05509e+03   -3.00524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49579e+03    1.04722e+05    2.78397e+05   -1.71589e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21309e+04   -1.73009e+06    3.48346e+05   -1.38174e+06   -1.09462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11244e+02   -2.57511e+01    3.76942e-06

           Step           Time
       44800000    89600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41063e+03    1.80934e+04    1.24614e+04    1.05911e+03   -3.09287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61268e+03    1.04706e+05    2.80374e+05   -1.71656e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21784e+04   -1.72944e+06    3.49731e+05   -1.37971e+06   -1.09459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.11408e+02    4.45678e+01    3.47387e-06

           Step           Time
       44805000    89610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81923e+03    1.86401e+04    1.24285e+04    1.08278e+03   -3.01586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39549e+03    1.04199e+05    2.78206e+05   -1.71683e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21895e+04   -1.72958e+06    3.49276e+05   -1.38031e+06   -1.09451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.11475e+02   -1.27199e+02    3.58486e-06

           Step           Time
       44810000    89620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50435e+03    1.83921e+04    1.24076e+04    1.07555e+03   -3.04571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55681e+03    1.03862e+05    2.79208e+05   -1.71772e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20246e+04   -1.73065e+06    3.49712e+05   -1.38093e+06   -1.09452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.11694e+02    6.20284e+01    3.60915e-06

           Step           Time
       44815000    89630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70805e+03    1.87414e+04    1.24376e+04    1.08401e+03   -3.00216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45401e+03    1.04048e+05    2.80556e+05   -1.71855e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19759e+04   -1.72876e+06    3.48120e+05   -1.38064e+06   -1.09448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.11899e+02    7.27908e+01    3.53216e-06

           Step           Time
       44820000    89640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47604e+03    1.82158e+04    1.25877e+04    1.04280e+03   -3.02460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47276e+03    1.04371e+05    2.81099e+05   -1.71966e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20379e+04   -1.73006e+06    3.48827e+05   -1.38124e+06   -1.09446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.12171e+02    3.50130e+01    3.72920e-06

           Step           Time
       44825000    89650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29138e+03    1.85725e+04    1.24498e+04    1.04796e+03   -3.04416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53142e+03    1.04576e+05    2.76279e+05   -1.71082e+04   -2.14458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21912e+04   -1.72780e+06    3.47559e+05   -1.38024e+06   -1.09443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11921e+02   -2.09997e+02   -1.47484e+02    3.67010e-06

           Step           Time
       44830000    89660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78479e+03    1.81923e+04    1.24499e+04    1.07535e+03   -2.92007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45954e+03    1.04345e+05    2.79499e+05   -1.71680e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.73067e+06    3.49250e+05   -1.38142e+06   -1.09439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11466e+02   -2.94411e+01    3.45996e-06

           Step           Time
       44835000    89670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54156e+03    1.82573e+04    1.24232e+04    1.18448e+03   -2.98230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44830e+03    1.04673e+05    2.79210e+05   -1.71535e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21279e+04   -1.72962e+06    3.48179e+05   -1.38144e+06   -1.09432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.11112e+02   -3.03059e+00    3.59319e-06

           Step           Time
       44840000    89680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32930e+03    1.84263e+04    1.25241e+04    1.09347e+03   -2.96451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46228e+03    1.04710e+05    2.78198e+05   -1.71771e+04   -2.14582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21031e+04   -1.72712e+06    3.49963e+05   -1.37716e+06   -1.09434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14078e+02   -2.11691e+02   -2.02925e+01    3.64426e-06

           Step           Time
       44845000    89690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43427e+03    1.84941e+04    1.24131e+04    1.04738e+03   -3.00182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52383e+03    1.04744e+05    2.76776e+05   -1.71446e+04   -2.14627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20261e+04   -1.72895e+06    3.49099e+05   -1.37985e+06   -1.09428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10893e+02   -3.42981e+01    3.68530e-06

           Step           Time
       44850000    89700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50416e+03    1.80252e+04    1.23718e+04    1.12594e+03   -2.90399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47019e+03    1.04891e+05    2.78740e+05   -1.71602e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20282e+04   -1.72854e+06    3.49030e+05   -1.37951e+06   -1.09428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11275e+02   -8.34325e+00    3.68595e-06

           Step           Time
       44855000    89710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.03376e+03    1.82113e+04    1.25065e+04    1.06068e+03   -2.96670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38034e+03    1.04587e+05    2.78773e+05   -1.71278e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21732e+04   -1.73002e+06    3.48338e+05   -1.38168e+06   -1.09421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10480e+02   -1.10866e+02    3.64468e-06

           Step           Time
       44860000    89720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61813e+03    1.83619e+04    1.23602e+04    1.07419e+03   -2.95291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37608e+03    1.04277e+05    2.78185e+05   -1.71631e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.73112e+06    3.47249e+05   -1.38387e+06   -1.09414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11643e+02   -2.11347e+02   -1.13109e+02    3.65202e-06

           Step           Time
       44865000    89730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40001e+03    1.82679e+04    1.24441e+04    1.16853e+03   -3.04291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45367e+03    1.04597e+05    2.78098e+05   -1.71944e+04   -2.15143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20548e+04   -1.73318e+06    3.48386e+05   -1.38479e+06   -1.09417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.12117e+02   -8.38022e+01    3.55417e-06

           Step           Time
       44870000    89740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49989e+03    1.84164e+04    1.24625e+04    1.13416e+03   -3.04081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43328e+03    1.04727e+05    2.77917e+05   -1.71352e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.73048e+06    3.48452e+05   -1.38203e+06   -1.09415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.10661e+02   -1.24790e+02    3.67358e-06

           Step           Time
       44875000    89750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28339e+03    1.81273e+04    1.25056e+04    1.07821e+03   -3.00923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48644e+03    1.04714e+05    2.80085e+05   -1.71666e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20811e+04   -1.73151e+06    3.48215e+05   -1.38330e+06   -1.09409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11433e+02    2.31882e+01    3.48826e-06

           Step           Time
       44880000    89760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78789e+03    1.82913e+04    1.25274e+04    1.14405e+03   -3.02575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42232e+03    1.04172e+05    2.77799e+05   -1.71621e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21135e+04   -1.73047e+06    3.46715e+05   -1.38376e+06   -1.09404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.11323e+02   -6.66362e+01    3.39562e-06

           Step           Time
       44885000    89770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61012e+03    1.80055e+04    1.25018e+04    1.06493e+03   -2.98171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46990e+03    1.04338e+05    2.79070e+05   -1.71594e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21576e+04   -1.72981e+06    3.47456e+05   -1.38235e+06   -1.09403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11828e+02   -2.11255e+02   -3.46461e+01    3.44076e-06

           Step           Time
       44890000    89780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43133e+03    1.82668e+04    1.26449e+04    1.06078e+03   -3.00942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48246e+03    1.04274e+05    2.80188e+05   -1.71751e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19254e+04   -1.73023e+06    3.48867e+05   -1.38136e+06   -1.09401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11642e+02    8.71877e+01    3.50257e-06

           Step           Time
       44895000    89790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67408e+03    1.83590e+04    1.24238e+04    1.04328e+03   -2.91896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47734e+03    1.04495e+05    2.78972e+05   -1.71714e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22502e+04   -1.73064e+06    3.49380e+05   -1.38126e+06   -1.09398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11550e+02   -3.24061e+01    3.62199e-06

           Step           Time
       44900000    89800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54433e+03    1.81235e+04    1.25728e+04    1.11385e+03   -3.03641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51838e+03    1.04402e+05    2.80513e+05   -1.71793e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22463e+04   -1.73051e+06    3.50759e+05   -1.37975e+06   -1.09394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14793e+02   -2.11745e+02    6.36557e+01    3.59722e-06

           Step           Time
       44905000    89810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51868e+03    1.83209e+04    1.25173e+04    1.05642e+03   -2.96565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50102e+03    1.04187e+05    2.79603e+05   -1.71461e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20485e+04   -1.72893e+06    3.48589e+05   -1.38034e+06   -1.09389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10929e+02    7.88930e+01    3.46563e-06

           Step           Time
       44910000    89820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61441e+03    1.80645e+04    1.25823e+04    9.79860e+02   -2.89017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49174e+03    1.04614e+05    2.81344e+05   -1.71712e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20976e+04   -1.72922e+06    3.48947e+05   -1.38027e+06   -1.09387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11546e+02    1.25840e+02    3.67677e-06

           Step           Time
       44915000    89830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69641e+03    1.80353e+04    1.24761e+04    9.76315e+02   -2.92157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42753e+03    1.04681e+05    2.79099e+05   -1.71878e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.73104e+06    3.47693e+05   -1.38335e+06   -1.09383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12041e+02   -2.11954e+02   -3.49434e+01    3.39289e-06

           Step           Time
       44920000    89840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58806e+03    1.82415e+04    1.25818e+04    1.09502e+03   -3.01680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54987e+03    1.04578e+05    2.81079e+05   -1.71800e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20754e+04   -1.72958e+06    3.47031e+05   -1.38255e+06   -1.09381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11447e+02   -2.11762e+02    1.38439e+02    3.47402e-06

           Step           Time
       44925000    89850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47783e+03    1.84936e+04    1.26251e+04    1.19347e+03   -2.98374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51697e+03    1.04007e+05    2.79229e+05   -1.71322e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22225e+04   -1.72880e+06    3.49132e+05   -1.37967e+06   -1.09374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.10588e+02    5.25546e+01    3.47080e-06

           Step           Time
       44930000    89860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43410e+03    1.85176e+04    1.24736e+04    1.11168e+03   -3.00611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44381e+03    1.04258e+05    2.77768e+05   -1.71381e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20555e+04   -1.72845e+06    3.48964e+05   -1.37949e+06   -1.09371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10733e+02   -6.80856e+01    3.58952e-06

           Step           Time
       44935000    89870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50297e+03    1.83832e+04    1.24666e+04    1.08371e+03   -2.98857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44284e+03    1.04301e+05    2.79898e+05   -1.72041e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20212e+04   -1.73111e+06    3.48348e+05   -1.38277e+06   -1.09369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.12356e+02    1.88463e+00    3.69600e-06

           Step           Time
       44940000    89880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39000e+03    1.86816e+04    1.25743e+04    1.03856e+03   -3.02918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45291e+03    1.04298e+05    2.79346e+05   -1.71593e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20077e+04   -1.73140e+06    3.50483e+05   -1.38092e+06   -1.09363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14545e+02   -2.11253e+02    3.77592e+01    3.66983e-06

           Step           Time
       44945000    89890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53138e+03    1.84087e+04    1.22541e+04    1.10111e+03   -3.01033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54715e+03    1.03567e+05    2.79774e+05   -1.71777e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19812e+04   -1.73137e+06    3.47839e+05   -1.38353e+06   -1.09360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.11706e+02    9.51205e+00    3.70970e-06

           Step           Time
       44950000    89900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47361e+03    1.82343e+04    1.26097e+04    1.01478e+03   -3.03126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50198e+03    1.04587e+05    2.78569e+05   -1.71527e+04   -2.14970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20499e+04   -1.73085e+06    3.48791e+05   -1.38206e+06   -1.09359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11090e+02   -2.48725e+01    3.59227e-06

           Step           Time
       44955000    89910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79793e+03    1.83095e+04    1.25740e+04    1.11134e+03   -2.91835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43835e+03    1.04736e+05    2.80277e+05   -1.71863e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22362e+04   -1.72983e+06    3.50092e+05   -1.37973e+06   -1.09357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14194e+02   -2.11917e+02    6.60321e+01    3.56722e-06

           Step           Time
       44960000    89920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54790e+03    1.85129e+04    1.24747e+04    1.07541e+03   -3.00858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47898e+03    1.04421e+05    2.75998e+05   -1.71847e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21249e+04   -1.72928e+06    3.48837e+05   -1.38044e+06   -1.09356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11879e+02   -1.00514e+02    3.61799e-06

           Step           Time
       44965000    89930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49615e+03    1.83409e+04    1.22934e+04    1.04633e+03   -3.06805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56873e+03    1.04419e+05    2.79540e+05   -1.71391e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19661e+04   -1.73131e+06    3.47008e+05   -1.38430e+06   -1.09347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11427e+02   -2.10758e+02   -1.12572e+01    3.50358e-06

           Step           Time
       44970000    89940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47151e+03    1.79583e+04    1.24079e+04    1.11951e+03   -2.89870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49778e+03    1.04355e+05    2.80309e+05   -1.71824e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20638e+04   -1.72854e+06    3.47994e+05   -1.38055e+06   -1.09348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.11821e+02    9.51459e+01    3.73361e-06

           Step           Time
       44975000    89950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83000e+03    1.80768e+04    1.24674e+04    1.09186e+03   -3.00095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44031e+03    1.03782e+05    2.82934e+05   -1.71698e+04   -2.15381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21032e+04   -1.73126e+06    3.48484e+05   -1.38277e+06   -1.09343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11512e+02    5.51203e+01    3.54567e-06

           Step           Time
       44980000    89960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71721e+03    1.84119e+04    1.25214e+04    1.13450e+03   -3.00213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49040e+03    1.04661e+05    2.77043e+05   -1.71476e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19944e+04   -1.73033e+06    3.48555e+05   -1.38177e+06   -1.09339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10965e+02   -8.43533e+01    3.59644e-06

           Step           Time
       44985000    89970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56176e+03    1.83451e+04    1.24770e+04    1.08107e+03   -3.04890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61259e+03    1.04698e+05    2.78002e+05   -1.71610e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21559e+04   -1.72985e+06    3.49526e+05   -1.38033e+06   -1.09337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11294e+02   -1.10666e+01    3.56535e-06

           Step           Time
       44990000    89980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75536e+03    1.84907e+04    1.26924e+04    1.11000e+03   -3.04905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56165e+03    1.04102e+05    2.79741e+05   -1.71692e+04   -2.15069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21199e+04   -1.73033e+06    3.51061e+05   -1.37927e+06   -1.09333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15064e+02   -2.11496e+02    9.52081e+01    3.70641e-06

           Step           Time
       44995000    89990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47749e+03    1.83609e+04    1.23799e+04    1.15187e+03   -2.92459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48014e+03    1.04710e+05    2.77340e+05   -1.71376e+04   -2.14646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19722e+04   -1.72865e+06    3.49048e+05   -1.37960e+06   -1.09331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.10720e+02   -4.26782e+01    3.66092e-06

           Step           Time
       45000000    90000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42930e+03    1.82079e+04    1.23856e+04    1.13855e+03   -2.94918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55290e+03    1.04434e+05    2.78958e+05   -1.71705e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22364e+04   -1.73323e+06    3.47495e+05   -1.38574e+06   -1.09327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11863e+02   -2.11530e+02   -9.84903e+01    3.57907e-06

           Step           Time
       45005000    90010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58298e+03    1.81120e+04    1.24201e+04    1.10173e+03   -2.95852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43093e+03    1.04144e+05    2.78255e+05   -1.71664e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20953e+04   -1.73198e+06    3.46575e+05   -1.38540e+06   -1.09324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11037e+02   -2.11428e+02   -5.68416e+01    3.50994e-06

           Step           Time
       45010000    90020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28664e+03    1.80676e+04    1.26711e+04    1.10958e+03   -2.97871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56676e+03    1.04805e+05    2.81752e+05   -1.71928e+04   -2.15411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21614e+04   -1.73186e+06    3.48642e+05   -1.38322e+06   -1.09321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.12077e+02    9.53095e+01    3.61446e-06

           Step           Time
       45015000    90030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58248e+03    1.83758e+04    1.21922e+04    9.83144e+02   -2.91797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46490e+03    1.04187e+05    2.78868e+05   -1.71877e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21068e+04   -1.73062e+06    3.49166e+05   -1.38145e+06   -1.09315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11953e+02    8.88932e+00    3.46797e-06

           Step           Time
       45020000    90040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52611e+03    1.89207e+04    1.23270e+04    1.03812e+03   -3.00347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56818e+03    1.03877e+05    2.80873e+05   -1.71499e+04   -2.15056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21220e+04   -1.72946e+06    3.49815e+05   -1.37965e+06   -1.09314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.11023e+02    1.01233e+02    3.77167e-06

           Step           Time
       45025000    90050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59794e+03    1.80176e+04    1.25723e+04    1.05558e+03   -3.00654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40802e+03    1.04305e+05    2.79805e+05   -1.71430e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22162e+04   -1.73061e+06    3.48465e+05   -1.38215e+06   -1.09314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10853e+02   -7.10468e+01    3.71681e-06

           Step           Time
       45030000    90060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56878e+03    1.83955e+04    1.25135e+04    1.09691e+03   -3.02655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51284e+03    1.04388e+05    2.76833e+05   -1.71533e+04   -2.14705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22141e+04   -1.72971e+06    3.48804e+05   -1.38090e+06   -1.09308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.11107e+02   -8.63583e+01    3.62409e-06

           Step           Time
       45035000    90070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50258e+03    1.85221e+04    1.22970e+04    1.09000e+03   -2.98274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49592e+03    1.04295e+05    2.78747e+05   -1.71157e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21196e+04   -1.72926e+06    3.50356e+05   -1.37890e+06   -1.09307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14431e+02   -2.10182e+02   -5.19378e+01    3.52498e-06

           Step           Time
       45040000    90080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51780e+03    1.84556e+04    1.25277e+04    1.14506e+03   -3.00760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50680e+03    1.04548e+05    2.79546e+05   -1.71086e+04   -2.14751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22596e+04   -1.72712e+06    3.46590e+05   -1.38053e+06   -1.09298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11051e+02   -2.10009e+02    2.42497e+01    3.62593e-06

           Step           Time
       45045000    90090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58079e+03    1.81101e+04    1.24564e+04    1.13287e+03   -2.96574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54125e+03    1.04590e+05    2.76712e+05   -1.71872e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21113e+04   -1.72965e+06    3.49733e+05   -1.37992e+06   -1.09296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.11941e+02   -3.81004e+01    3.42781e-06

           Step           Time
       45050000    90100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44652e+03    1.84301e+04    1.23551e+04    1.05865e+03   -2.88463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42947e+03    1.04230e+05    2.80033e+05   -1.71547e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22290e+04   -1.73000e+06    3.47874e+05   -1.38212e+06   -1.09290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.11140e+02    7.97762e+00    3.46901e-06

           Step           Time
       45055000    90110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70511e+03    1.85110e+04    1.24522e+04    1.11255e+03   -2.95406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37597e+03    1.04237e+05    2.79143e+05   -1.71724e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21559e+04   -1.72935e+06    3.48250e+05   -1.38110e+06   -1.09288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11575e+02   -5.92034e+01    3.70421e-06

           Step           Time
       45060000    90120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58969e+03    1.85907e+04    1.24649e+04    1.14989e+03   -2.96815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63117e+03    1.04164e+05    2.77688e+05   -1.71521e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.72921e+06    3.51267e+05   -1.37794e+06   -1.09285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15248e+02   -2.11075e+02   -2.16874e+01    3.60817e-06

           Step           Time
       45065000    90130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50208e+03    1.86005e+04    1.23711e+04    1.07034e+03   -2.97788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41169e+03    1.04825e+05    2.77990e+05   -1.71162e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20624e+04   -1.72906e+06    3.48787e+05   -1.38027e+06   -1.09284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10195e+02   -5.87136e+01    3.63797e-06

           Step           Time
       45070000    90140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43273e+03    1.82676e+04    1.25751e+04    1.05050e+03   -2.94970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41643e+03    1.04269e+05    2.80844e+05   -1.71374e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21875e+04   -1.73116e+06    3.47921e+05   -1.38324e+06   -1.09278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.10715e+02    1.00969e+02    3.49586e-06

           Step           Time
       45075000    90150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72434e+03    1.82417e+04    1.24183e+04    1.10480e+03   -2.91209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45224e+03    1.04813e+05    2.79913e+05   -1.71186e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23628e+04   -1.72878e+06    3.48828e+05   -1.37995e+06   -1.09274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10254e+02    1.55841e+01    3.59638e-06

           Step           Time
       45080000    90160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53835e+03    1.81782e+04    1.24689e+04    1.18099e+03   -2.93499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47440e+03    1.04697e+05    2.76064e+05   -1.71379e+04   -2.14452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22326e+04   -1.72776e+06    3.48578e+05   -1.37918e+06   -1.09274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.10727e+02   -1.07909e+02    3.78391e-06

           Step           Time
       45085000    90170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42524e+03    1.81168e+04    1.24675e+04    1.17631e+03   -2.95309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53853e+03    1.04758e+05    2.77963e+05   -1.71250e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20790e+04   -1.72978e+06    3.48884e+05   -1.38090e+06   -1.09270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.10411e+02   -5.71543e+01    3.48837e-06

           Step           Time
       45090000    90180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60222e+03    1.88987e+04    1.24668e+04    1.20049e+03   -2.99508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33339e+03    1.04072e+05    2.79354e+05   -1.71463e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20757e+04   -1.72816e+06    3.49848e+05   -1.37831e+06   -1.09268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.10934e+02   -1.95806e+01    3.57962e-06

           Step           Time
       45095000    90190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48200e+03    1.82010e+04    1.25121e+04    1.11818e+03   -3.01413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39586e+03    1.04891e+05    2.78233e+05   -1.71321e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20303e+04   -1.72972e+06    3.48609e+05   -1.38111e+06   -1.09266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10586e+02   -1.25357e+02    3.55547e-06

           Step           Time
       45100000    90200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41760e+03    1.85703e+04    1.25742e+04    1.13289e+03   -3.04334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47986e+03    1.04087e+05    2.77739e+05   -1.71843e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19890e+04   -1.73110e+06    3.48088e+05   -1.38301e+06   -1.09262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11869e+02   -2.33385e+01    3.52643e-06

           Step           Time
       45105000    90210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58042e+03    1.81175e+04    1.24581e+04    1.05163e+03   -2.96377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51389e+03    1.04262e+05    2.80730e+05   -1.72111e+04   -2.15475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21884e+04   -1.73403e+06    3.48840e+05   -1.38519e+06   -1.09259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.12528e+02    1.21369e+02    3.54729e-06

           Step           Time
       45110000    90220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67226e+03    1.80925e+04    1.26090e+04    1.16552e+03   -3.01348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50862e+03    1.04276e+05    2.81066e+05   -1.71518e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21248e+04   -1.72932e+06    3.46808e+05   -1.38251e+06   -1.09255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11247e+02   -2.11069e+02    4.41653e+01    3.45143e-06

           Step           Time
       45115000    90230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79465e+03    1.81898e+04    1.23631e+04    1.05313e+03   -2.91355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53973e+03    1.04583e+05    2.78490e+05   -1.71988e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21202e+04   -1.73164e+06    3.48099e+05   -1.38354e+06   -1.09253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.12225e+02   -4.11030e+01    3.61114e-06

           Step           Time
       45120000    90240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33001e+03    1.81652e+04    1.26600e+04    1.09170e+03   -2.88434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54729e+03    1.04487e+05    2.79471e+05   -1.71302e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.72891e+06    3.48032e+05   -1.38088e+06   -1.09253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10537e+02    4.36686e+01    3.73685e-06

           Step           Time
       45125000    90250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55792e+03    1.86622e+04    1.23767e+04    1.13315e+03   -2.92730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39638e+03    1.03974e+05    2.80379e+05   -1.72190e+04   -2.15150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19982e+04   -1.73117e+06    3.47305e+05   -1.38386e+06   -1.09245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11693e+02   -2.12724e+02    1.08695e+02    3.61160e-06

           Step           Time
       45130000    90260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71826e+03    1.84397e+04    1.24777e+04    1.15538e+03   -3.01543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43318e+03    1.04134e+05    2.79774e+05   -1.71649e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20789e+04   -1.72851e+06    3.49390e+05   -1.37912e+06   -1.09248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11390e+02    5.60379e+01    3.62284e-06

           Step           Time
       45135000    90270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53721e+03    1.86202e+04    1.25045e+04    1.05898e+03   -2.99049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55890e+03    1.04379e+05    2.79375e+05   -1.71751e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22116e+04   -1.72759e+06    3.51072e+05   -1.37652e+06   -1.09245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15073e+02   -2.11641e+02    8.32798e+01    3.74657e-06

           Step           Time
       45140000    90280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64123e+03    1.81881e+04    1.25101e+04    1.10479e+03   -2.95245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44997e+03    1.04182e+05    2.76977e+05   -1.71835e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20993e+04   -1.73010e+06    3.48825e+05   -1.38128e+06   -1.09240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11849e+02   -8.42307e+01    3.79205e-06

           Step           Time
       45145000    90290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69881e+03    1.80557e+04    1.23880e+04    1.03730e+03   -2.97015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57676e+03    1.04552e+05    2.79651e+05   -1.71644e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22593e+04   -1.72663e+06    3.46099e+05   -1.38054e+06   -1.09235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10610e+02   -2.11378e+02    2.50768e+01    3.63693e-06

           Step           Time
       45150000    90300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73506e+03    1.85468e+04    1.26324e+04    1.15900e+03   -2.98896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44357e+03    1.03899e+05    2.79067e+05   -1.71225e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20340e+04   -1.72976e+06    3.49358e+05   -1.38040e+06   -1.09231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.10348e+02   -8.57084e+00    3.64807e-06

           Step           Time
       45155000    90310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43872e+03    1.80082e+04    1.24788e+04    1.13194e+03   -2.99353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50607e+03    1.04806e+05    2.78986e+05   -1.71312e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19842e+04   -1.72926e+06    3.47742e+05   -1.38152e+06   -1.09234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.10564e+02   -3.53352e+01    3.65991e-06

           Step           Time
       45160000    90320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50181e+03    1.83424e+04    1.23862e+04    1.07125e+03   -2.95653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37101e+03    1.04347e+05    2.78444e+05   -1.71339e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21074e+04   -1.73176e+06    3.50034e+05   -1.38172e+06   -1.09229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14142e+02   -2.10630e+02   -1.00394e+02    3.56400e-06

Writing checkpoint, step 45162200 at Thu Dec 14 08:14:24 2023


           Step           Time
       45165000    90330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43946e+03    1.82651e+04    1.22702e+04    1.09654e+03   -3.04271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44096e+03    1.04708e+05    2.79970e+05   -1.71941e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19616e+04   -1.73212e+06    3.47551e+05   -1.38457e+06   -1.09226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.12110e+02    4.32727e+01    3.57552e-06

           Step           Time
       45170000    90340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52173e+03    1.82346e+04    1.24655e+04    1.11150e+03   -2.95874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45133e+03    1.04368e+05    2.76155e+05   -1.71201e+04   -2.14423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20319e+04   -1.72797e+06    3.47633e+05   -1.38033e+06   -1.09225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11987e+02   -2.10291e+02   -8.74408e+01    3.61777e-06

           Step           Time
       45175000    90350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54091e+03    1.83733e+04    1.22937e+04    1.07754e+03   -2.93952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52953e+03    1.04849e+05    2.78888e+05   -1.71377e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21194e+04   -1.73004e+06    3.50371e+05   -1.37967e+06   -1.09220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14444e+02   -2.10723e+02   -1.92994e+00    3.63572e-06

           Step           Time
       45180000    90360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65980e+03    1.86863e+04    1.23779e+04    1.07124e+03   -2.97416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45156e+03    1.04023e+05    2.78939e+05   -1.71746e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22225e+04   -1.72784e+06    3.49420e+05   -1.37842e+06   -1.09213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13591e+02   -2.11629e+02    5.41548e+01    3.62580e-06

           Step           Time
       45185000    90370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46634e+03    1.85561e+04    1.26684e+04    9.95589e+02   -3.07938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40494e+03    1.03711e+05    2.78665e+05   -1.71739e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23087e+04   -1.73145e+06    3.47464e+05   -1.38399e+06   -1.09211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11836e+02   -2.11611e+02   -6.41910e+01    3.79708e-06

           Step           Time
       45190000    90380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54534e+03    1.81619e+04    1.26569e+04    1.08504e+03   -3.06859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57685e+03    1.04364e+05    2.79352e+05   -1.71601e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21780e+04   -1.72905e+06    3.49563e+05   -1.37949e+06   -1.09211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.11272e+02    7.16232e+00    3.73246e-06

           Step           Time
       45195000    90390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59201e+03    1.84002e+04    1.25378e+04    1.06990e+03   -2.95145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46166e+03    1.03965e+05    2.78120e+05   -1.71127e+04   -2.14673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20497e+04   -1.72859e+06    3.48827e+05   -1.37977e+06   -1.09206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10109e+02   -5.09794e+01    3.60960e-06

           Step           Time
       45200000    90400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38680e+03    1.80553e+04    1.22778e+04    1.09176e+03   -2.94228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40539e+03    1.05019e+05    2.79964e+05   -1.71743e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20600e+04   -1.73079e+06    3.48471e+05   -1.38232e+06   -1.09205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11621e+02   -4.97208e+00    3.48715e-06

           Step           Time
       45205000    90410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84600e+03    1.84860e+04    1.24222e+04    9.81660e+02   -2.91206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46245e+03    1.04540e+05    2.81845e+05   -1.71318e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21549e+04   -1.72711e+06    3.49776e+05   -1.37734e+06   -1.09198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10578e+02    8.70429e+01    3.62944e-06

           Step           Time
       45210000    90420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25426e+03    1.84542e+04    1.24381e+04    1.12270e+03   -2.97377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43816e+03    1.04523e+05    2.79417e+05   -1.71936e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19542e+04   -1.73326e+06    3.47242e+05   -1.38601e+06   -1.09197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11637e+02   -2.12097e+02    2.08638e+01    3.72753e-06

           Step           Time
       45215000    90430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78438e+03    1.78948e+04    1.23139e+04    1.08614e+03   -2.92990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52106e+03    1.04205e+05    2.79439e+05   -1.71792e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20979e+04   -1.72937e+06    3.48673e+05   -1.38070e+06   -1.09195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11742e+02    5.67081e+01    3.75470e-06

           Step           Time
       45220000    90440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60354e+03    1.84458e+04    1.24225e+04    1.04894e+03   -2.94856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44040e+03    1.04424e+05    2.79316e+05   -1.71493e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22735e+04   -1.73026e+06    3.49492e+05   -1.38077e+06   -1.09192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.11008e+02    5.67080e+00    3.79450e-06

           Step           Time
       45225000    90450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49381e+03    1.84660e+04    1.23730e+04    1.07123e+03   -2.91706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48633e+03    1.04130e+05    2.77203e+05   -1.71891e+04   -2.14545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20953e+04   -1.72823e+06    3.49029e+05   -1.37920e+06   -1.09190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11988e+02   -3.93254e+01    3.55436e-06

           Step           Time
       45230000    90460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60393e+03    1.85556e+04    1.24344e+04    1.07055e+03   -2.89574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44334e+03    1.04375e+05    2.79935e+05   -1.71589e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19245e+04   -1.73064e+06    3.50410e+05   -1.38023e+06   -1.09188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14480e+02   -2.11244e+02   -5.32032e+00    3.52798e-06

           Step           Time
       45235000    90470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74812e+03    1.79770e+04    1.23428e+04    1.06733e+03   -2.95998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55930e+03    1.04368e+05    2.81950e+05   -1.71716e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21368e+04   -1.73020e+06    3.48476e+05   -1.38172e+06   -1.09181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11557e+02    1.02986e+02    3.58607e-06

           Step           Time
       45240000    90480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41069e+03    1.81297e+04    1.25993e+04    1.06391e+03   -3.04051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59981e+03    1.04821e+05    2.77864e+05   -1.71395e+04   -2.14789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20439e+04   -1.72954e+06    3.48786e+05   -1.38076e+06   -1.09178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10767e+02    7.64274e+00    3.60353e-06

           Step           Time
       45245000    90490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44185e+03    1.82395e+04    1.24694e+04    1.18807e+03   -2.92517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49173e+03    1.04641e+05    2.79871e+05   -1.71430e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21863e+04   -1.72882e+06    3.47219e+05   -1.38160e+06   -1.09174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11616e+02   -2.10852e+02    5.19635e+01    3.53921e-06

           Step           Time
       45250000    90500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61079e+03    1.83756e+04    1.24342e+04    1.09791e+03   -2.94940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43144e+03    1.04732e+05    2.79306e+05   -1.71511e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20569e+04   -1.72721e+06    3.49240e+05   -1.37797e+06   -1.09174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11052e+02    2.97742e+01    3.60383e-06

           Step           Time
       45255000    90510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74103e+03    1.83652e+04    1.24282e+04    1.03982e+03   -3.06523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68192e+03    1.04268e+05    2.77110e+05   -1.71658e+04   -2.14459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21489e+04   -1.72703e+06    3.49577e+05   -1.37746e+06   -1.09170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.11412e+02   -1.83042e+01    3.85712e-06

           Step           Time
       45260000    90520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35326e+03    1.83500e+04    1.25339e+04    1.03205e+03   -2.93424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56178e+03    1.04518e+05    2.79414e+05   -1.71718e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21602e+04   -1.72987e+06    3.48490e+05   -1.38138e+06   -1.09167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11562e+02    3.46919e+01    3.61848e-06

           Step           Time
       45265000    90530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67519e+03    1.83234e+04    1.22720e+04    1.03756e+03   -2.90052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45415e+03    1.03796e+05    2.79807e+05   -1.71581e+04   -2.14963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19797e+04   -1.73035e+06    3.48099e+05   -1.38225e+06   -1.09162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11224e+02   -9.11193e+00    3.67964e-06

           Step           Time
       45270000    90540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52819e+03    1.81759e+04    1.25124e+04    1.11790e+03   -3.00233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65507e+03    1.04279e+05    2.78667e+05   -1.71553e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21281e+04   -1.72802e+06    3.49461e+05   -1.37856e+06   -1.09162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.11154e+02    2.95963e+01    3.65388e-06

           Step           Time
       45275000    90550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72666e+03    1.81079e+04    1.24604e+04    1.21074e+03   -2.95105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54653e+03    1.04221e+05    2.78361e+05   -1.71538e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22446e+04   -1.72773e+06    3.47890e+05   -1.37984e+06   -1.09160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.11118e+02   -2.70579e+01    3.55392e-06

           Step           Time
       45280000    90560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84499e+03    1.81970e+04    1.24774e+04    1.13848e+03   -2.97111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.28980e+03    1.04532e+05    2.79053e+05   -1.71685e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19327e+04   -1.73000e+06    3.50408e+05   -1.37959e+06   -1.09155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14478e+02   -2.11480e+02   -4.48545e+01    3.79902e-06

           Step           Time
       45285000    90570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63536e+03    1.82247e+04    1.25062e+04    1.14978e+03   -3.05419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30486e+03    1.04185e+05    2.79862e+05   -1.71574e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20229e+04   -1.72913e+06    3.48246e+05   -1.38088e+06   -1.09150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11206e+02   -3.60202e-01    3.74775e-06

           Step           Time
       45290000    90580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67965e+03    1.83886e+04    1.24166e+04    1.04511e+03   -2.91772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58713e+03    1.04524e+05    2.79030e+05   -1.72131e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20289e+04   -1.72837e+06    3.47553e+05   -1.38082e+06   -1.09146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11915e+02   -2.12578e+02    9.98344e+01    3.59175e-06

           Step           Time
       45295000    90590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47328e+03    1.87250e+04    1.23422e+04    1.08252e+03   -2.91414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.25831e+03    1.04205e+05    2.78613e+05   -1.71457e+04   -2.14627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21700e+04   -1.72746e+06    3.48466e+05   -1.37899e+06   -1.09145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.10918e+02   -5.83781e+01    3.68892e-06

           Step           Time
       45300000    90600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55508e+03    1.82221e+04    1.24527e+04    1.10725e+03   -2.86179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52101e+03    1.04369e+05    2.78050e+05   -1.71504e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20927e+04   -1.72913e+06    3.49271e+05   -1.37986e+06   -1.09145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11035e+02   -1.89395e+01    3.61573e-06

           Step           Time
       45305000    90610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56924e+03    1.84214e+04    1.24650e+04    1.23328e+03   -2.99457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42432e+03    1.04101e+05    2.81389e+05   -1.71818e+04   -2.15340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20458e+04   -1.73193e+06    3.50701e+05   -1.38123e+06   -1.09141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14740e+02   -2.11806e+02    7.53091e+01    3.67276e-06

           Step           Time
       45310000    90620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35220e+03    1.84811e+04    1.23599e+04    1.06736e+03   -2.97549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54796e+03    1.04253e+05    2.79233e+05   -1.71595e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21313e+04   -1.72974e+06    3.49126e+05   -1.38062e+06   -1.09140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11258e+02    1.15146e+01    3.69017e-06

           Step           Time
       45315000    90630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27959e+03    1.82208e+04    1.23794e+04    1.04444e+03   -3.02221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56709e+03    1.03654e+05    2.82829e+05   -1.71898e+04   -2.15451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.73271e+06    3.49241e+05   -1.38347e+06   -1.09133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.12004e+02    2.11136e+02    3.60176e-06

           Step           Time
       45320000    90640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41543e+03    1.83493e+04    1.26190e+04    1.05388e+03   -3.02970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60901e+03    1.04423e+05    2.79356e+05   -1.71475e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21172e+04   -1.72706e+06    3.47966e+05   -1.37910e+06   -1.09131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.10962e+02    7.62407e+01    3.70902e-06

           Step           Time
       45325000    90650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64442e+03    1.84587e+04    1.23463e+04    1.07293e+03   -2.97936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44654e+03    1.04220e+05    2.79737e+05   -1.71775e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20823e+04   -1.72961e+06    3.48751e+05   -1.38086e+06   -1.09125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11701e+02    2.97213e+01    3.82939e-06

           Step           Time
       45330000    90660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79104e+03    1.80085e+04    1.24369e+04    1.00262e+03   -3.00028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39544e+03    1.04705e+05    2.78381e+05   -1.71779e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21117e+04   -1.73061e+06    3.49299e+05   -1.38131e+06   -1.09123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.11711e+02   -7.06660e+01    3.62920e-06

           Step           Time
       45335000    90670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73792e+03    1.84817e+04    1.25394e+04    1.12492e+03   -2.97985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41707e+03    1.04658e+05    2.76105e+05   -1.71762e+04   -2.14620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20218e+04   -1.72927e+06    3.48458e+05   -1.38081e+06   -1.09117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11670e+02   -9.69590e+01    3.70854e-06

           Step           Time
       45340000    90680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44293e+03    1.81863e+04    1.24802e+04    1.20091e+03   -2.97023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50878e+03    1.04616e+05    2.80307e+05   -1.71499e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22188e+04   -1.72679e+06    3.48796e+05   -1.37800e+06   -1.09117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11021e+02    1.10093e+02    3.72240e-06

           Step           Time
       45345000    90690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80135e+03    1.86012e+04    1.25125e+04    1.11174e+03   -2.99238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37865e+03    1.03773e+05    2.77031e+05   -1.71705e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.72899e+06    3.48489e+05   -1.38050e+06   -1.09113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11529e+02   -7.31445e+01    3.59817e-06

           Step           Time
       45350000    90700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77902e+03    1.82827e+04    1.26835e+04    1.11036e+03   -3.02963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54818e+03    1.04619e+05    2.78237e+05   -1.71576e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22729e+04   -1.72910e+06    3.49891e+05   -1.37921e+06   -1.09108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14013e+02   -2.11212e+02   -3.15829e+01    3.65890e-06

           Step           Time
       45355000    90710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45776e+03    1.83588e+04    1.26677e+04    1.07928e+03   -3.05987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56040e+03    1.04370e+05    2.77403e+05   -1.71762e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21366e+04   -1.72981e+06    3.49980e+05   -1.37983e+06   -1.09108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14094e+02   -2.11668e+02   -6.74938e+01    3.75818e-06

           Step           Time
       45360000    90720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40389e+03    1.81499e+04    1.26910e+04    1.14913e+03   -2.87290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61202e+03    1.05081e+05    2.80403e+05   -1.72019e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20121e+04   -1.73013e+06    3.48798e+05   -1.38133e+06   -1.09102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.12303e+02    1.14672e+02    3.71934e-06

           Step           Time
       45365000    90730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32737e+03    1.80630e+04    1.24212e+04    1.13808e+03   -3.01780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55402e+03    1.04783e+05    2.80420e+05   -1.71770e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.73209e+06    3.49266e+05   -1.38282e+06   -1.09100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.11689e+02    1.74610e+01    3.69378e-06

           Step           Time
       45370000    90740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42489e+03    1.79507e+04    1.24759e+04    1.12940e+03   -2.99879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42647e+03    1.04397e+05    2.77773e+05   -1.71343e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20450e+04   -1.72979e+06    3.47802e+05   -1.38199e+06   -1.09101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.10638e+02   -8.24573e+01    3.78190e-06

           Step           Time
       45375000    90750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53656e+03    1.81165e+04    1.26112e+04    1.06331e+03   -3.03006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44228e+03    1.04855e+05    2.78510e+05   -1.71845e+04   -2.14759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20935e+04   -1.72858e+06    3.48441e+05   -1.38014e+06   -1.09094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.11874e+02   -4.26377e+00    3.71257e-06

           Step           Time
       45380000    90760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49936e+03    1.81867e+04    1.25931e+04    1.08215e+03   -3.06226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41723e+03    1.04252e+05    2.79600e+05   -1.71086e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21808e+04   -1.72792e+06    3.48400e+05   -1.37952e+06   -1.09092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.10007e+02   -3.43681e+01    3.78213e-06

           Step           Time
       45385000    90770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44545e+03    1.83077e+04    1.25124e+04    1.00860e+03   -2.98381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66789e+03    1.04181e+05    2.79432e+05   -1.71998e+04   -2.15054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.73110e+06    3.47434e+05   -1.38366e+06   -1.09083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11808e+02   -2.12251e+02    6.93053e+00    3.55843e-06

           Step           Time
       45390000    90780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76553e+03    1.82110e+04    1.25774e+04    1.11757e+03   -2.88463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36668e+03    1.04054e+05    2.78292e+05   -1.71822e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22648e+04   -1.73197e+06    3.49624e+05   -1.38235e+06   -1.09081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.11816e+02   -1.28567e+02    3.74022e-06

           Step           Time
       45395000    90790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58262e+03    1.82448e+04    1.26177e+04    1.09476e+03   -2.96908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32887e+03    1.04523e+05    2.78792e+05   -1.71603e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20794e+04   -1.73056e+06    3.51951e+05   -1.37860e+06   -1.09081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15863e+02   -2.11277e+02    8.26381e+00    3.63791e-06

           Step           Time
       45400000    90800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46835e+03    1.80681e+04    1.24260e+04    1.05373e+03   -3.01039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61322e+03    1.04505e+05    2.76741e+05   -1.71653e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20191e+04   -1.72957e+06    3.48433e+05   -1.38113e+06   -1.09079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.11400e+02   -7.66754e+01    3.64469e-06

           Step           Time
       45405000    90810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49194e+03    1.79945e+04    1.23457e+04    1.05352e+03   -2.98813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53873e+03    1.05059e+05    2.77495e+05   -1.70946e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21918e+04   -1.73096e+06    3.47081e+05   -1.38388e+06   -1.09072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11492e+02   -2.09665e+02   -1.59246e+02    3.75051e-06

           Step           Time
       45410000    90820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67695e+03    1.79763e+04    1.24304e+04    1.06983e+03   -2.97281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46666e+03    1.03858e+05    2.78754e+05   -1.71727e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21880e+04   -1.73236e+06    3.48092e+05   -1.38427e+06   -1.09069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.11583e+02   -6.02434e+01    3.69376e-06

           Step           Time
       45415000    90830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69265e+03    1.81636e+04    1.25566e+04    1.03605e+03   -3.00314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35117e+03    1.04677e+05    2.76684e+05   -1.71821e+04   -2.14584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20209e+04   -1.72884e+06    3.48646e+05   -1.38019e+06   -1.09064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11815e+02   -1.10173e+02    3.52838e-06

           Step           Time
       45420000    90840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44811e+03    1.84302e+04    1.24381e+04    1.07410e+03   -2.94681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50002e+03    1.04417e+05    2.80520e+05   -1.71716e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23314e+04   -1.72876e+06    3.49040e+05   -1.37972e+06   -1.09063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.11555e+02    1.27066e+02    3.70454e-06

           Step           Time
       45425000    90850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54804e+03    1.84219e+04    1.25716e+04    1.11173e+03   -2.99861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44095e+03    1.04303e+05    2.79692e+05   -1.71717e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20358e+04   -1.73075e+06    3.49664e+05   -1.38109e+06   -1.09058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.11559e+02    4.14787e-01    3.71475e-06

           Step           Time
       45430000    90860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67033e+03    1.79129e+04    1.24757e+04    1.12763e+03   -2.99697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38857e+03    1.04655e+05    2.80311e+05   -1.71892e+04   -2.15259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19922e+04   -1.73225e+06    3.48541e+05   -1.38371e+06   -1.09058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11989e+02    2.81361e+01    3.85117e-06

           Step           Time
       45435000    90870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40181e+03    1.85666e+04    1.23990e+04    1.04219e+03   -3.07072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39450e+03    1.04329e+05    2.82668e+05   -1.71407e+04   -2.15431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22765e+04   -1.73144e+06    3.49086e+05   -1.38235e+06   -1.09050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.10796e+02    8.01647e+01    3.61405e-06

           Step           Time
       45440000    90880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63450e+03    1.86528e+04    1.21778e+04    1.08438e+03   -3.05997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.27968e+03    1.03871e+05    2.80314e+05   -1.71657e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20333e+04   -1.73035e+06    3.47551e+05   -1.38280e+06   -1.09048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11913e+02   -2.11411e+02    2.07051e+01    3.63642e-06

           Step           Time
       45445000    90890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54992e+03    1.85199e+04    1.23704e+04    1.08856e+03   -2.90012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45792e+03    1.04489e+05    2.80746e+05   -1.71667e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.73040e+06    3.48894e+05   -1.38151e+06   -1.09046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11435e+02    1.02543e+02    3.63104e-06

           Step           Time
       45450000    90900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67236e+03    1.83607e+04    1.24548e+04    1.06314e+03   -2.97330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43782e+03    1.04408e+05    2.77162e+05   -1.71677e+04   -2.14693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20605e+04   -1.72946e+06    3.47966e+05   -1.38149e+06   -1.09045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.11459e+02   -7.32935e+01    3.58079e-06

           Step           Time
       45455000    90910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56255e+03    1.80068e+04    1.24792e+04    1.10867e+03   -3.03801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39792e+03    1.04901e+05    2.78403e+05   -1.71704e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19439e+04   -1.73219e+06    3.47541e+05   -1.38465e+06   -1.09039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.11527e+02   -8.10420e+01    3.50134e-06

           Step           Time
       45460000    90920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49505e+03    1.81800e+04    1.24855e+04    1.08985e+03   -2.89190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36596e+03    1.04691e+05    2.78951e+05   -1.71457e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23267e+04   -1.73081e+06    3.48559e+05   -1.38225e+06   -1.09035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10920e+02   -5.79377e+01    3.61079e-06

           Step           Time
       45465000    90930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65399e+03    1.85505e+04    1.25250e+04    1.02043e+03   -2.82009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39517e+03    1.04751e+05    2.78009e+05   -1.71541e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21673e+04   -1.72873e+06    3.48264e+05   -1.38046e+06   -1.09034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.11125e+02   -3.35643e+01    3.65769e-06

           Step           Time
       45470000    90940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60276e+03    1.82186e+04    1.25108e+04    1.06925e+03   -2.86679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46344e+03    1.04814e+05    2.78165e+05   -1.71444e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21206e+04   -1.73081e+06    3.49920e+05   -1.38089e+06   -1.09032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14040e+02   -2.10888e+02   -3.83199e+01    3.48188e-06

           Step           Time
       45475000    90950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59190e+03    1.81342e+04    1.24846e+04    1.06599e+03   -3.07513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36650e+03    1.04535e+05    2.79889e+05   -1.71792e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19604e+04   -1.73248e+06    3.49477e+05   -1.38300e+06   -1.09031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13642e+02   -2.11743e+02    1.77967e+01    3.59981e-06

           Step           Time
       45480000    90960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54633e+03    1.81279e+04    1.24328e+04    1.00691e+03   -2.99891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58372e+03    1.04861e+05    2.81274e+05   -1.71738e+04   -2.15387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22544e+04   -1.73196e+06    3.49659e+05   -1.38230e+06   -1.09026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13806e+02   -2.11609e+02    1.07457e+02    3.70276e-06

           Step           Time
       45485000    90970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64669e+03    1.82421e+04    1.25084e+04    1.13829e+03   -2.91165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44417e+03    1.04524e+05    2.78281e+05   -1.71417e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21073e+04   -1.72898e+06    3.48581e+05   -1.38040e+06   -1.09021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.10822e+02   -2.46380e+01    3.78959e-06

           Step           Time
       45490000    90980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50074e+03    1.81176e+04    1.24780e+04    1.00668e+03   -3.07509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61209e+03    1.04405e+05    2.80431e+05   -1.72043e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20936e+04   -1.73193e+06    3.46980e+05   -1.38495e+06   -1.09022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11402e+02   -2.12361e+02    9.85627e+01    3.55023e-06

           Step           Time
       45495000    90990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46464e+03    1.82207e+04    1.26842e+04    1.03296e+03   -3.03809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47639e+03    1.04666e+05    2.79310e+05   -1.71464e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20124e+04   -1.72985e+06    3.47948e+05   -1.38190e+06   -1.09018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.10935e+02   -2.59238e+01    3.79477e-06

           Step           Time
       45500000    91000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65113e+03    1.84727e+04    1.23612e+04    1.02057e+03   -2.98698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54978e+03    1.04866e+05    2.79250e+05   -1.71925e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20726e+04   -1.73065e+06    3.49898e+05   -1.38076e+06   -1.09012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.12070e+02    4.88610e+00    3.80272e-06

           Step           Time
       45505000    91010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62146e+03    1.86083e+04    1.23552e+04    1.07122e+03   -3.02139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41406e+03    1.04390e+05    2.79731e+05   -1.71448e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21040e+04   -1.72987e+06    3.47788e+05   -1.38208e+06   -1.09008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.10897e+02   -2.90361e+01    3.59689e-06

           Step           Time
       45510000    91020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32267e+03    1.80851e+04    1.25622e+04    9.97463e+02   -3.06065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49672e+03    1.05434e+05    2.78644e+05   -1.71690e+04   -2.14938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20770e+04   -1.72999e+06    3.47297e+05   -1.38269e+06   -1.09008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11686e+02   -2.11492e+02    3.45132e+01    3.64699e-06

           Step           Time
       45515000    91030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81298e+03    1.81503e+04    1.24313e+04    1.05712e+03   -2.95919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51308e+03    1.04660e+05    2.77419e+05   -1.71687e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22920e+04   -1.73046e+06    3.50490e+05   -1.37997e+06   -1.09006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14551e+02   -2.11484e+02   -5.14322e+01    3.75447e-06

           Step           Time
       45520000    91040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46123e+03    1.84049e+04    1.24933e+04    1.06557e+03   -2.98870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41088e+03    1.04506e+05    2.79196e+05   -1.71371e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21825e+04   -1.73074e+06    3.47863e+05   -1.38288e+06   -1.09005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.10707e+02   -4.91371e+01    3.72388e-06

           Step           Time
       45525000    91050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61394e+03    1.81458e+04    1.24718e+04    1.05093e+03   -2.93350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43811e+03    1.04729e+05    2.79401e+05   -1.71939e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19206e+04   -1.73341e+06    3.48587e+05   -1.38482e+06   -1.09001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.12106e+02   -3.10520e+01    3.69573e-06

           Step           Time
       45530000    91060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39495e+03    1.80479e+04    1.25435e+04    1.09512e+03   -3.00307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51933e+03    1.04304e+05    2.79589e+05   -1.71704e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21931e+04   -1.72989e+06    3.48469e+05   -1.38142e+06   -1.09003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.11526e+02   -1.09738e+01    3.75500e-06

           Step           Time
       45535000    91070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69286e+03    1.84577e+04    1.25881e+04    1.10527e+03   -2.84849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39196e+03    1.04376e+05    2.81804e+05   -1.71772e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21645e+04   -1.72842e+06    3.50132e+05   -1.37829e+06   -1.08998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14230e+02   -2.11694e+02    1.31989e+02    3.77776e-06

           Step           Time
       45540000    91080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75009e+03    1.83502e+04    1.25150e+04    1.08319e+03   -2.90660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44406e+03    1.04414e+05    2.78666e+05   -1.71957e+04   -2.14809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21536e+04   -1.72882e+06    3.49095e+05   -1.37972e+06   -1.08995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.12149e+02   -6.48666e+00    3.56524e-06

           Step           Time
       45545000    91090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43795e+03    1.83587e+04    1.24601e+04    1.06408e+03   -2.83213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52947e+03    1.04800e+05    2.78383e+05   -1.71610e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19463e+04   -1.73047e+06    3.51213e+05   -1.37926e+06   -1.08992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15200e+02   -2.11296e+02   -2.37560e+01    3.70184e-06

           Step           Time
       45550000    91100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59551e+03    1.84191e+04    1.23785e+04    1.02175e+03   -3.03579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44592e+03    1.04381e+05    2.78165e+05   -1.71819e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20467e+04   -1.73126e+06    3.48081e+05   -1.38318e+06   -1.08985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.11809e+02    1.85553e+01    3.56639e-06

           Step           Time
       45555000    91110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39164e+03    1.85059e+04    1.23825e+04    1.00373e+03   -2.99595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47023e+03    1.04845e+05    2.78599e+05   -1.71421e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20400e+04   -1.73014e+06    3.48056e+05   -1.38208e+06   -1.08985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.10829e+02   -6.78526e+01    3.69214e-06

           Step           Time
       45560000    91120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75024e+03    1.84859e+04    1.22879e+04    1.08334e+03   -3.03025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41416e+03    1.04699e+05    2.81314e+05   -1.71877e+04   -2.15298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19820e+04   -1.73118e+06    3.48773e+05   -1.38241e+06   -1.08980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11953e+02    1.26144e+02    3.83861e-06

           Step           Time
       45565000    91130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51677e+03    1.85959e+04    1.26174e+04    1.16520e+03   -2.99406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44561e+03    1.04445e+05    2.80023e+05   -1.71366e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21572e+04   -1.72769e+06    3.49426e+05   -1.37826e+06   -1.08980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.10696e+02    4.85406e+01    3.80281e-06

           Step           Time
       45570000    91140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43847e+03    1.79453e+04    1.25218e+04    1.04954e+03   -2.97329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55885e+03    1.04859e+05    2.77176e+05   -1.72072e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22347e+04   -1.72967e+06    3.47776e+05   -1.38190e+06   -1.08977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.12433e+02   -8.33770e+00    3.57365e-06

           Step           Time
       45575000    91150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65544e+03    1.82336e+04    1.25583e+04    1.08144e+03   -2.92756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57699e+03    1.04997e+05    2.80707e+05   -1.70898e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.72759e+06    3.49122e+05   -1.37847e+06   -1.08968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.09548e+02    4.68064e+01    3.70272e-06

           Step           Time
       45580000    91160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50678e+03    1.84403e+04    1.25151e+04    1.07487e+03   -2.98928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45123e+03    1.04227e+05    2.78764e+05   -1.71948e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21025e+04   -1.72841e+06    3.49739e+05   -1.37867e+06   -1.08971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13877e+02   -2.12128e+02    2.72691e+01    3.62471e-06

           Step           Time
       45585000    91170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61306e+03    1.83682e+04    1.24282e+04    1.09913e+03   -2.97370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45138e+03    1.04995e+05    2.79954e+05   -1.71521e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20431e+04   -1.72967e+06    3.47374e+05   -1.38230e+06   -1.08963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11755e+02   -2.11077e+02   -3.02670e+01    3.58947e-06

           Step           Time
       45590000    91180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62573e+03    1.83243e+04    1.26098e+04    1.03968e+03   -2.96974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40038e+03    1.04535e+05    2.79515e+05   -1.71597e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20820e+04   -1.73107e+06    3.49235e+05   -1.38184e+06   -1.08961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11264e+02   -5.32651e+01    3.76829e-06

           Step           Time
       45595000    91190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74566e+03    1.85090e+04    1.26193e+04    1.08137e+03   -3.06508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51928e+03    1.04484e+05    2.79253e+05   -1.71815e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.73002e+06    3.49751e+05   -1.38027e+06   -1.08959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13888e+02   -2.11800e+02    2.58210e+01    3.69359e-06

           Step           Time
       45600000    91200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42019e+03    1.81541e+04    1.24064e+04    1.04892e+03   -3.05686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49763e+03    1.04376e+05    2.80805e+05   -1.71897e+04   -2.15225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21813e+04   -1.73161e+06    3.49028e+05   -1.38258e+06   -1.08959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.12001e+02    5.88080e+01    3.63038e-06

           Step           Time
       45605000    91210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80024e+03    1.80278e+04    1.26100e+04    1.01470e+03   -2.90518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44250e+03    1.04596e+05    2.79722e+05   -1.71745e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21456e+04   -1.72921e+06    3.48094e+05   -1.38111e+06   -1.08954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.11626e+02    6.67096e+01    3.62244e-06

           Step           Time
       45610000    91220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58076e+03    1.83372e+04    1.25035e+04    1.09361e+03   -2.98558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42739e+03    1.04619e+05    2.82428e+05   -1.71949e+04   -2.15407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20567e+04   -1.73120e+06    3.48404e+05   -1.38280e+06   -1.08951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.12131e+02    1.93417e+02    3.78660e-06

           Step           Time
       45615000    91230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82575e+03    1.84690e+04    1.24143e+04    1.08332e+03   -3.01891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47522e+03    1.04446e+05    2.78871e+05   -1.71577e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20141e+04   -1.73066e+06    3.49374e+05   -1.38129e+06   -1.08950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.11213e+02   -2.39965e+01    3.58586e-06

           Step           Time
       45620000    91240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67572e+03    1.85602e+04    1.24402e+04    1.05982e+03   -2.95675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40103e+03    1.04483e+05    2.81364e+05   -1.71881e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20575e+04   -1.72920e+06    3.46121e+05   -1.38308e+06   -1.08947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.11963e+02    8.98239e+01    3.77924e-06

           Step           Time
       45625000    91250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43352e+03    1.86039e+04    1.23014e+04    1.13888e+03   -2.96091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40815e+03    1.04598e+05    2.80694e+05   -1.71858e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20680e+04   -1.72979e+06    3.48468e+05   -1.38133e+06   -1.08944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11905e+02    1.31153e+02    3.71845e-06

           Step           Time
       45630000    91260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65849e+03    1.80298e+04    1.24993e+04    1.15638e+03   -2.92657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.27770e+03    1.04334e+05    2.79142e+05   -1.71716e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19557e+04   -1.73322e+06    3.48286e+05   -1.38494e+06   -1.08944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.11556e+02   -8.83393e+01    3.55270e-06

           Step           Time
       45635000    91270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72019e+03    1.83551e+04    1.24103e+04    1.09171e+03   -3.06178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30593e+03    1.04438e+05    2.78051e+05   -1.71670e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22018e+04   -1.72944e+06    3.48021e+05   -1.38142e+06   -1.08940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.11443e+02   -1.16356e+02    3.83947e-06

           Step           Time
       45640000    91280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57850e+03    1.83204e+04    1.24917e+04    1.10845e+03   -2.98874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32889e+03    1.04963e+05    2.78068e+05   -1.71425e+04   -2.15125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21347e+04   -1.73238e+06    3.47657e+05   -1.38473e+06   -1.08939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.10841e+02   -1.21061e+02    3.63302e-06

           Step           Time
       45645000    91290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37374e+03    1.84254e+04    1.24766e+04    1.08492e+03   -2.97489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44462e+03    1.04641e+05    2.80114e+05   -1.71969e+04   -2.15139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20389e+04   -1.73096e+06    3.49126e+05   -1.38184e+06   -1.08930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.12180e+02    5.80292e+01    3.67810e-06

           Step           Time
       45650000    91300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69872e+03    1.85420e+04    1.24508e+04    1.11574e+03   -2.97696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43816e+03    1.04817e+05    2.77469e+05   -1.71366e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20113e+04   -1.72780e+06    3.50995e+05   -1.37680e+06   -1.08931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15004e+02   -2.10696e+02   -6.23239e+01    3.79752e-06

           Step           Time
       45655000    91310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56851e+03    1.85438e+04    1.24533e+04    1.15569e+03   -2.99480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49582e+03    1.04356e+05    2.79479e+05   -1.71542e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19669e+04   -1.73037e+06    3.48105e+05   -1.38227e+06   -1.08924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.11127e+02   -2.89231e+01    3.84670e-06

           Step           Time
       45660000    91320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82829e+03    1.85787e+04    1.22332e+04    1.08496e+03   -2.96916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33542e+03    1.04285e+05    2.80167e+05   -1.71495e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21319e+04   -1.73039e+06    3.49625e+05   -1.38077e+06   -1.08923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.11012e+02    6.35118e+00    3.79602e-06

           Step           Time
       45665000    91330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54658e+03    1.83399e+04    1.26807e+04    1.13184e+03   -3.06420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48939e+03    1.04463e+05    2.80227e+05   -1.72108e+04   -2.15116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19875e+04   -1.73057e+06    3.49482e+05   -1.38109e+06   -1.08923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.12520e+02    9.49407e+01    3.67242e-06

           Step           Time
       45670000    91340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36400e+03    1.86295e+04    1.24567e+04    1.16102e+03   -3.11037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42278e+03    1.04268e+05    2.81033e+05   -1.71661e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22023e+04   -1.72744e+06    3.48178e+05   -1.37926e+06   -1.08916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.11420e+02    9.35743e+01    3.67635e-06

           Step           Time
       45675000    91350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55876e+03    1.84452e+04    1.25512e+04    9.66921e+02   -3.04389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37308e+03    1.04615e+05    2.79919e+05   -1.71833e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19758e+04   -1.73003e+06    3.49055e+05   -1.38097e+06   -1.08912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11844e+02    9.52469e+01    3.75301e-06

           Step           Time
       45680000    91360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82661e+03    1.83034e+04    1.23572e+04    1.07571e+03   -3.03650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38107e+03    1.04750e+05    2.78969e+05   -1.71763e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21875e+04   -1.72903e+06    3.48592e+05   -1.38044e+06   -1.08910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.11671e+02   -4.35506e+00    3.63044e-06

           Step           Time
       45685000    91370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50653e+03    1.82064e+04    1.23280e+04    1.18969e+03   -3.07814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43594e+03    1.04363e+05    2.79985e+05   -1.71389e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21214e+04   -1.73138e+06    3.48655e+05   -1.38273e+06   -1.08907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10752e+02   -8.84856e-01    3.54440e-06

           Step           Time
       45690000    91380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23513e+03    1.82682e+04    1.25380e+04    1.10793e+03   -3.00468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62398e+03    1.04567e+05    2.78985e+05   -1.71614e+04   -2.14840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21462e+04   -1.72909e+06    3.49645e+05   -1.37945e+06   -1.08908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13793e+02   -2.11306e+02    9.74554e+01    3.79892e-06

           Step           Time
       45695000    91390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59682e+03    1.84335e+04    1.24746e+04    1.12923e+03   -3.07467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48792e+03    1.04172e+05    2.81803e+05   -1.71663e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20266e+04   -1.73026e+06    3.50685e+05   -1.37957e+06   -1.08899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14726e+02   -2.11426e+02    1.48404e+02    3.78994e-06

           Step           Time
       45700000    91400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58978e+03    1.80302e+04    1.25515e+04    1.13867e+03   -3.07532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47717e+03    1.04689e+05    2.79564e+05   -1.71397e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20397e+04   -1.73216e+06    3.49274e+05   -1.38289e+06   -1.08900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10770e+02   -3.17513e+01    3.74034e-06

           Step           Time
       45705000    91410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77362e+03    1.85119e+04    1.23577e+04    1.10621e+03   -3.02081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40360e+03    1.04004e+05    2.79796e+05   -1.72013e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21861e+04   -1.72990e+06    3.50191e+05   -1.37971e+06   -1.08894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14283e+02   -2.12288e+02    1.18210e+01    3.78520e-06

           Step           Time
       45710000    91420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56577e+03    1.86069e+04    1.27012e+04    1.12921e+03   -3.11764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64259e+03    1.04517e+05    2.76697e+05   -1.71637e+04   -2.14626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21969e+04   -1.72849e+06    3.47869e+05   -1.38062e+06   -1.08888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12199e+02   -2.11362e+02   -6.10197e+01    3.69074e-06

           Step           Time
       45715000    91430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40142e+03    1.80912e+04    1.24924e+04    1.05450e+03   -2.98077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57206e+03    1.04631e+05    2.78749e+05   -1.71121e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19351e+04   -1.72884e+06    3.47608e+05   -1.38124e+06   -1.08889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.10095e+02    2.99440e+01    3.66592e-06

           Step           Time
       45720000    91440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55867e+03    1.85320e+04    1.24010e+04    1.16095e+03   -2.97277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43359e+03    1.04635e+05    2.76958e+05   -1.71334e+04   -2.14583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22843e+04   -1.72797e+06    3.48230e+05   -1.37974e+06   -1.08882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.10616e+02   -9.43394e+01    3.59288e-06

           Step           Time
       45725000    91450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56735e+03    1.80408e+04    1.24663e+04    1.04401e+03   -2.95271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39930e+03    1.05011e+05    2.78927e+05   -1.71759e+04   -2.15095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21847e+04   -1.73143e+06    3.48022e+05   -1.38341e+06   -1.08878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.11663e+02   -2.55224e+01    3.76027e-06

           Step           Time
       45730000    91460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48605e+03    1.83332e+04    1.22240e+04    1.08412e+03   -2.99162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41569e+03    1.05075e+05    2.78724e+05   -1.71904e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19834e+04   -1.73155e+06    3.49328e+05   -1.38222e+06   -1.08879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.12020e+02    1.79432e+01    3.82261e-06

           Step           Time
       45735000    91470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67096e+03    1.83686e+04    1.25549e+04    9.97005e+02   -2.95610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51381e+03    1.04601e+05    2.79549e+05   -1.71698e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21039e+04   -1.73089e+06    3.47972e+05   -1.38292e+06   -1.08876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.11510e+02    1.40391e+01    3.50350e-06

           Step           Time
       45740000    91480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54112e+03    1.78772e+04    1.24530e+04    1.07578e+03   -2.89662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52144e+03    1.05384e+05    2.81999e+05   -1.71805e+04   -2.15456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19765e+04   -1.73181e+06    3.47908e+05   -1.38390e+06   -1.08871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12234e+02   -2.11774e+02    9.29010e+01    3.70642e-06

           Step           Time
       45745000    91490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69947e+03    1.84548e+04    1.24901e+04    1.04886e+03   -2.90686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42934e+03    1.04539e+05    2.77719e+05   -1.71673e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18988e+04   -1.73100e+06    3.49445e+05   -1.38156e+06   -1.08866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.11450e+02   -8.34067e+01    3.68615e-06

           Step           Time
       45750000    91500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59498e+03    1.83640e+04    1.24558e+04    1.01124e+03   -3.00207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43036e+03    1.05224e+05    2.78946e+05   -1.71748e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21004e+04   -1.73118e+06    3.49641e+05   -1.38154e+06   -1.08862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.11635e+02   -6.90847e+01    3.78163e-06

           Step           Time
       45755000    91510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51523e+03    1.82646e+04    1.25971e+04    1.10722e+03   -2.94056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48649e+03    1.04867e+05    2.76168e+05   -1.71587e+04   -2.14438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20996e+04   -1.72737e+06    3.47284e+05   -1.38009e+06   -1.08859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11674e+02   -2.11238e+02   -5.77043e+01    3.84320e-06

           Step           Time
       45760000    91520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43303e+03    1.83227e+04    1.25428e+04    1.03489e+03   -2.92719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56148e+03    1.04467e+05    2.77884e+05   -1.71757e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20254e+04   -1.73110e+06    3.47907e+05   -1.38320e+06   -1.08854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.11656e+02   -1.67826e+01    3.85116e-06

           Step           Time
       45765000    91530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57814e+03    1.81569e+04    1.22662e+04    1.01446e+03   -2.93309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52337e+03    1.04754e+05    2.78031e+05   -1.71836e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19641e+04   -1.73140e+06    3.47689e+05   -1.38371e+06   -1.08851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.11852e+02   -4.98681e+01    3.71413e-06

           Step           Time
       45770000    91540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60368e+03    1.81078e+04    1.25656e+04    1.12434e+03   -3.05074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46599e+03    1.04720e+05    2.79568e+05   -1.71859e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20136e+04   -1.73160e+06    3.48407e+05   -1.38320e+06   -1.08847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11909e+02   -7.84333e+00    3.75390e-06

           Step           Time
       45775000    91550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48036e+03    1.84513e+04    1.24468e+04    1.03771e+03   -3.05568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57626e+03    1.04823e+05    2.76998e+05   -1.71520e+04   -2.14656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22091e+04   -1.72875e+06    3.48696e+05   -1.38005e+06   -1.08842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11074e+02   -4.60630e+01    3.72929e-06

           Step           Time
       45780000    91560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80244e+03    1.82544e+04    1.23779e+04    1.12743e+03   -2.96823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36508e+03    1.03925e+05    2.78781e+05   -1.71740e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19641e+04   -1.73196e+06    3.48404e+05   -1.38356e+06   -1.08845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11614e+02   -3.81706e+01    3.74476e-06

           Step           Time
       45785000    91570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58359e+03    1.84835e+04    1.25017e+04    1.01003e+03   -2.93811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33717e+03    1.04311e+05    2.80191e+05   -1.71791e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.73092e+06    3.48356e+05   -1.38256e+06   -1.08837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11741e+02   -2.18140e+01    3.68794e-06

           Step           Time
       45790000    91580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64086e+03    1.85136e+04    1.24539e+04    1.06647e+03   -3.07086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54113e+03    1.04502e+05    2.77635e+05   -1.72113e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19555e+04   -1.72984e+06    3.49947e+05   -1.37989e+06   -1.08836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14064e+02   -2.12534e+02   -1.15485e+00    3.69066e-06

           Step           Time
       45795000    91590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72212e+03    1.82314e+04    1.26328e+04    1.10626e+03   -2.93027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52723e+03    1.05146e+05    2.81526e+05   -1.71890e+04   -2.15281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21820e+04   -1.72985e+06    3.49558e+05   -1.38029e+06   -1.08825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.11983e+02    6.98752e+01    3.77434e-06

           Step           Time
       45800000    91600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33780e+03    1.87686e+04    1.23952e+04    1.07896e+03   -2.96444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49278e+03    1.04413e+05    2.78792e+05   -1.71441e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20702e+04   -1.72927e+06    3.48970e+05   -1.38030e+06   -1.08830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10880e+02   -5.26493e+00    3.53794e-06

           Step           Time
       45805000    91610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47945e+03    1.81896e+04    1.23329e+04    1.01348e+03   -2.88947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45952e+03    1.04674e+05    2.77754e+05   -1.71669e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19957e+04   -1.72914e+06    3.48668e+05   -1.38047e+06   -1.08823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11441e+02   -5.51003e+01    3.67418e-06

           Step           Time
       45810000    91620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74603e+03    1.80662e+04    1.24879e+04    1.06109e+03   -2.99306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32808e+03    1.04526e+05    2.79599e+05   -1.71998e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17956e+04   -1.73030e+06    3.49580e+05   -1.38072e+06   -1.08822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.12251e+02   -2.32999e+01    3.68470e-06

           Step           Time
       45815000    91630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46438e+03    1.84832e+04    1.23736e+04    1.02602e+03   -2.99196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56695e+03    1.04381e+05    2.78432e+05   -1.71701e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21589e+04   -1.73121e+06    3.48980e+05   -1.38223e+06   -1.08815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.11519e+02   -2.15566e+01    3.72419e-06

           Step           Time
       45820000    91640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58985e+03    1.83091e+04    1.24872e+04    1.11372e+03   -2.98237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44380e+03    1.04356e+05    2.79190e+05   -1.71848e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19857e+04   -1.73081e+06    3.48332e+05   -1.38248e+06   -1.08813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11881e+02    8.13720e+00    3.92395e-06

           Step           Time
       45825000    91650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78461e+03    1.82418e+04    1.23928e+04    1.13310e+03   -2.96386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66077e+03    1.04739e+05    2.78053e+05   -1.71355e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20688e+04   -1.72936e+06    3.48060e+05   -1.38130e+06   -1.08807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.10668e+02   -3.64533e+01    3.72048e-06

           Step           Time
       45830000    91660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66723e+03    1.85300e+04    1.24668e+04    1.11645e+03   -3.00681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44870e+03    1.04251e+05    2.79327e+05   -1.71520e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21177e+04   -1.72900e+06    3.50251e+05   -1.37875e+06   -1.08805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14337e+02   -2.11075e+02   -2.91234e+00    3.67430e-06

           Step           Time
       45835000    91670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62618e+03    1.84215e+04    1.25156e+04    1.05112e+03   -2.90106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38651e+03    1.03749e+05    2.78471e+05   -1.71621e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23026e+04   -1.73011e+06    3.48848e+05   -1.38126e+06   -1.08804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11323e+02   -6.61613e+01    3.82956e-06

Writing checkpoint, step 45836000 at Thu Dec 14 08:29:24 2023


           Step           Time
       45840000    91680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65013e+03    1.83898e+04    1.25930e+04    1.12490e+03   -2.97342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35850e+03    1.04350e+05    2.79584e+05   -1.71527e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.72913e+06    3.47871e+05   -1.38126e+06   -1.08803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12200e+02   -2.11091e+02    5.89526e+00    3.69003e-06

           Step           Time
       45845000    91690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58983e+03    1.78723e+04    1.23541e+04    1.05298e+03   -2.93254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55806e+03    1.04326e+05    2.80742e+05   -1.71751e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21993e+04   -1.73121e+06    3.46447e+05   -1.38476e+06   -1.08792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10923e+02   -2.11643e+02    8.90496e+01    3.64056e-06

           Step           Time
       45850000    91700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43883e+03    1.83853e+04    1.23609e+04    9.71098e+02   -2.91562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46614e+03    1.04108e+05    2.79546e+05   -1.72108e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19227e+04   -1.73131e+06    3.48246e+05   -1.38307e+06   -1.08792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.12521e+02    4.78488e+01    3.89860e-06

           Step           Time
       45855000    91710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51516e+03    1.80550e+04    1.25519e+04    1.05172e+03   -2.97220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59334e+03    1.04173e+05    2.80275e+05   -1.71713e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20647e+04   -1.73147e+06    3.48528e+05   -1.38294e+06   -1.08791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11549e+02    1.38870e+02    3.67597e-06

           Step           Time
       45860000    91720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67678e+03    1.78254e+04    1.27055e+04    1.06101e+03   -2.88697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50492e+03    1.04356e+05    2.78895e+05   -1.71891e+04   -2.15279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22430e+04   -1.73360e+06    3.48020e+05   -1.38558e+06   -1.08785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.11986e+02   -1.38416e+02    3.70189e-06

           Step           Time
       45865000    91730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67739e+03    1.80774e+04    1.23249e+04    1.06930e+03   -2.91225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33426e+03    1.04123e+05    2.80874e+05   -1.71974e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20092e+04   -1.73146e+06    3.46764e+05   -1.38470e+06   -1.08777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11207e+02   -2.12191e+02    1.30648e+01    3.75293e-06

           Step           Time
       45870000    91740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60966e+03    1.79747e+04    1.25552e+04    1.15398e+03   -3.04739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49932e+03    1.04001e+05    2.79827e+05   -1.71962e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20157e+04   -1.73281e+06    3.50398e+05   -1.38241e+06   -1.08780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14468e+02   -2.12161e+02    3.86471e+01    3.74082e-06

           Step           Time
       45875000    91750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70105e+03    1.82879e+04    1.21628e+04    1.12565e+03   -2.89477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34972e+03    1.04235e+05    2.79915e+05   -1.71453e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19055e+04   -1.73034e+06    3.48917e+05   -1.38142e+06   -1.08776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10910e+02    3.42726e+01    3.87947e-06

           Step           Time
       45880000    91760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44421e+03    1.84315e+04    1.24645e+04    1.08979e+03   -3.00993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37330e+03    1.04033e+05    2.78750e+05   -1.71285e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20667e+04   -1.73085e+06    3.49236e+05   -1.38161e+06   -1.08770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10496e+02   -6.41406e+01    3.68018e-06

           Step           Time
       45885000    91770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57792e+03    1.83000e+04    1.24599e+04    1.10299e+03   -2.95348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43850e+03    1.04039e+05    2.78829e+05   -1.71898e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22129e+04   -1.73073e+06    3.47507e+05   -1.38323e+06   -1.08764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11874e+02   -2.12005e+02   -2.09118e+01    3.73666e-06

           Step           Time
       45890000    91780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62661e+03    1.81090e+04    1.24789e+04    1.09282e+03   -2.84043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50461e+03    1.03789e+05    2.79818e+05   -1.72169e+04   -2.15078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21254e+04   -1.73129e+06    3.47724e+05   -1.38357e+06   -1.08759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.12673e+02    8.29984e+01    3.72715e-06

           Step           Time
       45895000    91790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43884e+03    1.85404e+04    1.23901e+04    1.10603e+03   -3.04732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49373e+03    1.03945e+05    2.78561e+05   -1.71486e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21970e+04   -1.72876e+06    3.49799e+05   -1.37896e+06   -1.08757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.10991e+02   -1.96024e+01    3.69623e-06

           Step           Time
       45900000    91800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63759e+03    1.79924e+04    1.24019e+04    1.13123e+03   -3.03067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57163e+03    1.04107e+05    2.80293e+05   -1.71248e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21790e+04   -1.72956e+06    3.47581e+05   -1.38198e+06   -1.08753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.10405e+02    1.46768e+01    3.59369e-06

           Step           Time
       45905000    91810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53018e+03    1.78696e+04    1.24203e+04    1.07820e+03   -2.90721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64959e+03    1.03780e+05    2.78677e+05   -1.71807e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21051e+04   -1.72920e+06    3.48513e+05   -1.38068e+06   -1.08755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.11779e+02    4.78081e+01    3.66350e-06

           Step           Time
       45910000    91820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51402e+03    1.83101e+04    1.25200e+04    1.06746e+03   -2.86732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41169e+03    1.04389e+05    2.79340e+05   -1.71761e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20287e+04   -1.73186e+06    3.47463e+05   -1.38440e+06   -1.08748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11834e+02   -2.11666e+02   -1.44913e+01    3.59577e-06

           Step           Time
       45915000    91830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65467e+03    1.79204e+04    1.25637e+04    1.07685e+03   -2.98513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42496e+03    1.04479e+05    2.80314e+05   -1.72048e+04   -2.15218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20810e+04   -1.73185e+06    3.49712e+05   -1.38214e+06   -1.08746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.12375e+02    5.34791e+01    3.75876e-06

           Step           Time
       45920000    91840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54779e+03    1.81371e+04    1.24238e+04    1.11515e+03   -2.94143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42490e+03    1.03904e+05    2.79514e+05   -1.71878e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21713e+04   -1.73070e+06    3.47590e+05   -1.38311e+06   -1.08742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11949e+02   -2.11955e+02   -1.52056e+01    3.70314e-06

           Step           Time
       45925000    91850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73475e+03    1.84485e+04    1.25395e+04    1.03341e+03   -2.98509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48954e+03    1.04328e+05    2.79485e+05   -1.71392e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21496e+04   -1.72879e+06    3.50993e+05   -1.37780e+06   -1.08737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15003e+02   -2.10760e+02    3.38681e+01    3.76920e-06

           Step           Time
       45930000    91860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61950e+03    1.82135e+04    1.25571e+04    1.17080e+03   -3.05704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50652e+03    1.04612e+05    2.77193e+05   -1.71172e+04   -2.14251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21082e+04   -1.72470e+06    3.50278e+05   -1.37442e+06   -1.08737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14361e+02   -2.10219e+02   -3.68183e+01    3.76363e-06

           Step           Time
       45935000    91870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77949e+03    1.82106e+04    1.24962e+04    1.07659e+03   -2.98458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53159e+03    1.03987e+05    2.79935e+05   -1.71857e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20377e+04   -1.72982e+06    3.46836e+05   -1.38299e+06   -1.08730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11272e+02   -2.11903e+02    7.43726e+01    3.60283e-06

           Step           Time
       45940000    91880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53449e+03    1.78893e+04    1.24131e+04    1.00033e+03   -2.91612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50269e+03    1.05021e+05    2.76961e+05   -1.71590e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.73021e+06    3.48486e+05   -1.38172e+06   -1.08732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11246e+02   -1.45521e+02    3.69606e-06

           Step           Time
       45945000    91890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55699e+03    1.84171e+04    1.23249e+04    1.03228e+03   -2.86621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35544e+03    1.04399e+05    2.81114e+05   -1.71809e+04   -2.15301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20875e+04   -1.73177e+06    3.49824e+05   -1.38195e+06   -1.08726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.11784e+02    4.84540e+01    3.77678e-06

           Step           Time
       45950000    91900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76308e+03    1.84630e+04    1.22799e+04    1.09093e+03   -2.83685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48720e+03    1.04234e+05    2.78535e+05   -1.71645e+04   -2.15130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21517e+04   -1.73230e+06    3.48664e+05   -1.38363e+06   -1.08720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.11381e+02   -8.97352e+01    3.65172e-06

           Step           Time
       45955000    91910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49419e+03    1.82661e+04    1.24665e+04    9.93048e+02   -2.93630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45856e+03    1.03962e+05    2.79314e+05   -1.72181e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20206e+04   -1.73112e+06    3.47660e+05   -1.38346e+06   -1.08720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.12701e+02    8.35076e+01    3.59817e-06

           Step           Time
       45960000    91920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51521e+03    1.82839e+04    1.25281e+04    1.05859e+03   -3.03441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47488e+03    1.04293e+05    2.79359e+05   -1.71794e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22278e+04   -1.72983e+06    3.48023e+05   -1.38181e+06   -1.08713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.11747e+02   -2.18988e+00    3.75772e-06

           Step           Time
       45965000    91930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37080e+03    1.86417e+04    1.23261e+04    1.05484e+03   -2.88873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44385e+03    1.03897e+05    2.74984e+05   -1.71389e+04   -2.14297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20312e+04   -1.72824e+06    3.47798e+05   -1.38045e+06   -1.08710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.10751e+02   -1.44937e+02    3.64222e-06

           Step           Time
       45970000    91940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88910e+03    1.84034e+04    1.24524e+04    1.10474e+03   -3.00179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36339e+03    1.04301e+05    2.77829e+05   -1.71682e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.72931e+06    3.49392e+05   -1.37992e+06   -1.08706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11473e+02   -6.49328e+01    3.79782e-06

           Step           Time
       45975000    91950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60153e+03    1.81426e+04    1.24170e+04    1.03859e+03   -2.97536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39749e+03    1.04168e+05    2.80635e+05   -1.71393e+04   -2.15396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20432e+04   -1.73363e+06    3.47678e+05   -1.38595e+06   -1.08704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.10762e+02   -4.71972e+01    3.69916e-06

           Step           Time
       45980000    91960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36989e+03    1.79067e+04    1.24686e+04    1.09582e+03   -2.93680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57822e+03    1.04189e+05    2.81305e+05   -1.72099e+04   -2.15368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19459e+04   -1.73297e+06    3.48540e+05   -1.38443e+06   -1.08699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.12499e+02    1.22221e+02    3.78255e-06

           Step           Time
       45985000    91970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33922e+03    1.82511e+04    1.24719e+04    1.18766e+03   -3.00939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57209e+03    1.04508e+05    2.81214e+05   -1.71844e+04   -2.15264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18997e+04   -1.73139e+06    3.48611e+05   -1.38278e+06   -1.08696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11870e+02    1.27317e+02    3.61797e-06

           Step           Time
       45990000    91980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71510e+03    1.78279e+04    1.24637e+04    1.10962e+03   -2.94227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52742e+03    1.04109e+05    2.78746e+05   -1.71414e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20895e+04   -1.73008e+06    3.49329e+05   -1.38075e+06   -1.08696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.10814e+02   -4.41439e-01    3.79822e-06

           Step           Time
       45995000    91990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31403e+03    1.86398e+04    1.23405e+04    1.08399e+03   -2.91199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50388e+03    1.03901e+05    2.78336e+05   -1.71391e+04   -2.14611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21762e+04   -1.72787e+06    3.49106e+05   -1.37876e+06   -1.08689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.10758e+02   -1.12249e+01    3.64006e-06

           Step           Time
       46000000    92000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62003e+03    1.80751e+04    1.25419e+04    1.06479e+03   -3.00657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40043e+03    1.04217e+05    2.81157e+05   -1.71485e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21972e+04   -1.72782e+06    3.50541e+05   -1.37728e+06   -1.08688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14597e+02   -2.10988e+02    2.72823e+01    3.70584e-06

           Step           Time
       46005000    92010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61982e+03    1.84366e+04    1.23970e+04    1.04275e+03   -2.99281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48388e+03    1.04494e+05    2.80228e+05   -1.72013e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23504e+04   -1.72892e+06    3.48810e+05   -1.38011e+06   -1.08676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.12287e+02    9.30826e+01    3.60306e-06

           Step           Time
       46010000    92020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69556e+03    1.81571e+04    1.24365e+04    1.11947e+03   -2.99150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48456e+03    1.03805e+05    2.80356e+05   -1.71860e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21225e+04   -1.72972e+06    3.49135e+05   -1.38058e+06   -1.08679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11910e+02    5.26601e+01    3.85980e-06

           Step           Time
       46015000    92030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63502e+03    1.79044e+04    1.24185e+04    1.08513e+03   -2.92188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52382e+03    1.04066e+05    2.78456e+05   -1.71692e+04   -2.14744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21911e+04   -1.72925e+06    3.49060e+05   -1.38019e+06   -1.08678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11497e+02    2.45215e+00    3.73168e-06

           Step           Time
       46020000    92040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60891e+03    1.84207e+04    1.23659e+04    1.13938e+03   -2.88369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50251e+03    1.04219e+05    2.79138e+05   -1.71909e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.72934e+06    3.49302e+05   -1.38003e+06   -1.08675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.12032e+02    4.09047e+01    3.84404e-06

           Step           Time
       46025000    92050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53668e+03    1.82194e+04    1.22734e+04    1.06984e+03   -2.97441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39947e+03    1.03810e+05    2.76990e+05   -1.71800e+04   -2.14844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21844e+04   -1.73211e+06    3.48171e+05   -1.38394e+06   -1.08671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11764e+02   -9.91381e+01    3.66994e-06

           Step           Time
       46030000    92060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50231e+03    1.85207e+04    1.25540e+04    1.21703e+03   -2.97072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50667e+03    1.04447e+05    2.75979e+05   -1.71430e+04   -2.14514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19929e+04   -1.72854e+06    3.50871e+05   -1.37767e+06   -1.08668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14893e+02   -2.10852e+02   -7.28111e+01    3.74475e-06

           Step           Time
       46035000    92070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41472e+03    1.85011e+04    1.22720e+04    1.11530e+03   -3.00621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50958e+03    1.03924e+05    2.78481e+05   -1.71588e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22192e+04   -1.72915e+06    3.47665e+05   -1.38149e+06   -1.08663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12015e+02   -2.11240e+02    1.99417e+00    3.63578e-06

           Step           Time
       46040000    92080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79426e+03    1.83351e+04    1.23250e+04    1.04376e+03   -2.95060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51984e+03    1.04186e+05    2.78873e+05   -1.71720e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20334e+04   -1.72988e+06    3.49881e+05   -1.37999e+06   -1.08663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14004e+02   -2.11566e+02    3.27895e+01    3.69046e-06

           Step           Time
       46045000    92090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30947e+03    1.83517e+04    1.25091e+04    1.12763e+03   -2.96268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44023e+03    1.04237e+05    2.79053e+05   -1.71541e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22499e+04   -1.72848e+06    3.49122e+05   -1.37936e+06   -1.08664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11126e+02    7.20362e+01    3.70866e-06

           Step           Time
       46050000    92100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70857e+03    1.85975e+04    1.23279e+04    1.06708e+03   -3.06650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40008e+03    1.04011e+05    2.80635e+05   -1.71647e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18799e+04   -1.73136e+06    3.50229e+05   -1.38113e+06   -1.08655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14317e+02   -2.11386e+02    1.60772e+01    3.64090e-06

           Step           Time
       46055000    92110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49280e+03    1.79027e+04    1.22815e+04    1.06770e+03   -3.04105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53120e+03    1.03797e+05    2.78133e+05   -1.71787e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20343e+04   -1.73279e+06    3.48565e+05   -1.38423e+06   -1.08659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11730e+02   -5.00267e+01    3.67195e-06

           Step           Time
       46060000    92120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50975e+03    1.82426e+04    1.24779e+04    1.14512e+03   -3.15452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41544e+03    1.04808e+05    2.77282e+05   -1.71508e+04   -2.14661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20719e+04   -1.72897e+06    3.47043e+05   -1.38192e+06   -1.08657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11458e+02   -2.11043e+02   -9.13590e+01    3.75697e-06

           Step           Time
       46065000    92130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81269e+03    1.83401e+04    1.24538e+04    1.14953e+03   -3.09189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48754e+03    1.03951e+05    2.79738e+05   -1.71921e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20957e+04   -1.73097e+06    3.49142e+05   -1.38183e+06   -1.08653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.12060e+02   -6.96764e+00    3.58118e-06

           Step           Time
       46070000    92140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67717e+03    1.82496e+04    1.25061e+04    1.07223e+03   -3.07904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52704e+03    1.04341e+05    2.76680e+05   -1.71345e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.72936e+06    3.48810e+05   -1.38055e+06   -1.08646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10644e+02   -1.03813e+02    3.79019e-06

           Step           Time
       46075000    92150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74243e+03    1.81572e+04    1.24714e+04    1.05698e+03   -3.07214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48558e+03    1.04490e+05    2.78780e+05   -1.71503e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19104e+04   -1.73067e+06    3.48239e+05   -1.38243e+06   -1.08642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.11032e+02   -7.19644e+01    3.53369e-06

           Step           Time
       46080000    92160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32295e+03    1.82384e+04    1.25356e+04    1.12258e+03   -3.01443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36011e+03    1.03919e+05    2.79532e+05   -1.71664e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19131e+04   -1.73340e+06    3.48838e+05   -1.38456e+06   -1.08643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11427e+02   -9.87393e+00    3.70342e-06

           Step           Time
       46085000    92170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48354e+03    1.82967e+04    1.24514e+04    1.07737e+03   -2.99557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49345e+03    1.04348e+05    2.79380e+05   -1.71287e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20897e+04   -1.73015e+06    3.48499e+05   -1.38165e+06   -1.08637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10502e+02   -3.05825e+01    3.68205e-06

           Step           Time
       46090000    92180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38396e+03    1.85726e+04    1.24769e+04    1.07765e+03   -2.94825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51286e+03    1.04169e+05    2.78666e+05   -1.71665e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21263e+04   -1.73230e+06    3.49095e+05   -1.38320e+06   -1.08632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11429e+02    4.64825e+00    3.66746e-06

           Step           Time
       46095000    92190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58881e+03    1.86971e+04    1.24639e+04    1.07054e+03   -3.03451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46902e+03    1.04346e+05    2.77135e+05   -1.71985e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21571e+04   -1.73054e+06    3.49733e+05   -1.38081e+06   -1.08632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.12219e+02   -1.03700e+02    3.74299e-06

           Step           Time
       46100000    92200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54235e+03    1.83456e+04    1.23136e+04    1.06807e+03   -2.91309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51614e+03    1.03899e+05    2.79860e+05   -1.71840e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22351e+04   -1.72967e+06    3.48471e+05   -1.38120e+06   -1.08626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11861e+02    1.30196e+02    3.63322e-06

           Step           Time
       46105000    92210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43548e+03    1.85690e+04    1.24399e+04    1.03087e+03   -2.92435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49846e+03    1.04411e+05    2.78163e+05   -1.71452e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19532e+04   -1.73074e+06    3.49202e+05   -1.38153e+06   -1.08623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.10906e+02   -1.85130e+01    3.58281e-06

           Step           Time
       46110000    92220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46483e+03    1.83791e+04    1.26271e+04    1.07307e+03   -2.94733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45821e+03    1.04181e+05    2.80100e+05   -1.71506e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20992e+04   -1.72767e+06    3.48341e+05   -1.37933e+06   -1.08621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11038e+02    5.37576e+01    3.69276e-06

           Step           Time
       46115000    92230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49804e+03    1.86198e+04    1.25439e+04    1.14689e+03   -3.02023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40167e+03    1.04225e+05    2.80601e+05   -1.71561e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21345e+04   -1.73165e+06    3.47732e+05   -1.38392e+06   -1.08617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.11175e+02    3.20836e+01    3.61923e-06

           Step           Time
       46120000    92240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68473e+03    1.83235e+04    1.25055e+04    1.08564e+03   -3.09884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45763e+03    1.03883e+05    2.78484e+05   -1.71710e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21521e+04   -1.73024e+06    3.48631e+05   -1.38161e+06   -1.08615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11542e+02   -6.78875e+01    3.69268e-06

           Step           Time
       46125000    92250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56796e+03    1.83220e+04    1.26369e+04    1.09897e+03   -3.00873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52659e+03    1.04033e+05    2.79313e+05   -1.71534e+04   -2.14588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23734e+04   -1.72617e+06    3.48337e+05   -1.37783e+06   -1.08612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11109e+02    1.37322e+02    3.62908e-06

           Step           Time
       46130000    92260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50546e+03    1.81857e+04    1.26091e+04    1.14141e+03   -3.06862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45251e+03    1.03959e+05    2.78001e+05   -1.71737e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20490e+04   -1.72839e+06    3.48619e+05   -1.37977e+06   -1.08612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11606e+02   -4.32188e+01    3.73522e-06

           Step           Time
       46135000    92270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64445e+03    1.83919e+04    1.24006e+04    1.14761e+03   -3.03500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48407e+03    1.04214e+05    2.76042e+05   -1.71381e+04   -2.14352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22945e+04   -1.72707e+06    3.47752e+05   -1.37932e+06   -1.08608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.10733e+02   -6.42128e+01    3.67296e-06

           Step           Time
       46140000    92280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58734e+03    1.83871e+04    1.22379e+04    1.01895e+03   -2.96958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58093e+03    1.04167e+05    2.80716e+05   -1.72119e+04   -2.15254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22720e+04   -1.73175e+06    3.48140e+05   -1.38361e+06   -1.08601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.12549e+02    1.04912e+02    3.59950e-06

           Step           Time
       46145000    92290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35865e+03    1.84164e+04    1.24565e+04    1.14955e+03   -3.06769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56416e+03    1.03505e+05    2.78995e+05   -1.71433e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21108e+04   -1.73117e+06    3.49220e+05   -1.38195e+06   -1.08599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13411e+02   -2.10859e+02    4.41763e+01    3.59190e-06

           Step           Time
       46150000    92300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81398e+03    1.83995e+04    1.23749e+04    1.12798e+03   -2.87519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46510e+03    1.03507e+05    2.80887e+05   -1.72139e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22625e+04   -1.73119e+06    3.48440e+05   -1.38275e+06   -1.08593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.12598e+02    1.15267e+02    3.80992e-06

           Step           Time
       46155000    92310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60540e+03    1.82222e+04    1.25347e+04    1.09707e+03   -2.96604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52946e+03    1.03480e+05    2.81940e+05   -1.71700e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21346e+04   -1.73080e+06    3.46904e+05   -1.38389e+06   -1.08593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11333e+02   -2.11515e+02    1.37011e+02    3.78716e-06

           Step           Time
       46160000    92320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49952e+03    1.81620e+04    1.23402e+04    1.06732e+03   -3.06295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48670e+03    1.04308e+05    2.79579e+05   -1.71673e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20242e+04   -1.73104e+06    3.49446e+05   -1.38160e+06   -1.08596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.11451e+02    3.01089e+01    3.72872e-06

           Step           Time
       46165000    92330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47365e+03    1.80152e+04    1.24397e+04    1.08396e+03   -3.04305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61277e+03    1.04482e+05    2.81684e+05   -1.72120e+04   -2.15343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19692e+04   -1.73192e+06    3.48388e+05   -1.38353e+06   -1.08588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.12550e+02    1.23861e+02    3.79995e-06

           Step           Time
       46170000    92340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62225e+03    1.80424e+04    1.23008e+04    1.12232e+03   -2.99374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46127e+03    1.04144e+05    2.81840e+05   -1.71718e+04   -2.15316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20948e+04   -1.73170e+06    3.47902e+05   -1.38380e+06   -1.08587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.11561e+02    1.10795e+02    3.76391e-06

           Step           Time
       46175000    92350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40916e+03    1.83099e+04    1.23662e+04    1.14551e+03   -2.96415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53643e+03    1.04215e+05    2.78337e+05   -1.71632e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20441e+04   -1.73130e+06    3.49682e+05   -1.38161e+06   -1.08583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13826e+02   -2.11350e+02    1.51661e+01    3.72083e-06

           Step           Time
       46180000    92360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50313e+03    1.80454e+04    1.25073e+04    9.90580e+02   -2.92052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55492e+03    1.04308e+05    2.81183e+05   -1.71835e+04   -2.15125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20624e+04   -1.73020e+06    3.48675e+05   -1.38152e+06   -1.08577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11849e+02    8.73712e+01    3.65559e-06

           Step           Time
       46185000    92370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53602e+03    1.82145e+04    1.24895e+04    1.13579e+03   -3.04486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49905e+03    1.04111e+05    2.79166e+05   -1.71795e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20126e+04   -1.73036e+06    3.46934e+05   -1.38342e+06   -1.08572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11360e+02   -2.11750e+02   -3.93917e+00    3.70611e-06

           Step           Time
       46190000    92380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32923e+03    1.84457e+04    1.25006e+04    1.10094e+03   -3.09068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53083e+03    1.03902e+05    2.80929e+05   -1.71696e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22575e+04   -1.72978e+06    3.48583e+05   -1.38120e+06   -1.08568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11506e+02    1.06223e+02    3.61175e-06

           Step           Time
       46195000    92390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64156e+03    1.87938e+04    1.25369e+04    1.03212e+03   -3.05873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40966e+03    1.04123e+05    2.78187e+05   -1.71352e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19803e+04   -1.73080e+06    3.48180e+05   -1.38262e+06   -1.08564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.10661e+02   -6.00919e+01    3.70297e-06

           Step           Time
       46200000    92400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24534e+03    1.81916e+04    1.24715e+04    1.01078e+03   -2.95128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57408e+03    1.04581e+05    2.78329e+05   -1.71769e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21024e+04   -1.73243e+06    3.47791e+05   -1.38464e+06   -1.08561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.11686e+02   -2.06308e+00    3.71587e-06

           Step           Time
       46205000    92410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55954e+03    1.84409e+04    1.23593e+04    1.07029e+03   -2.94024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61804e+03    1.04297e+05    2.81247e+05   -1.71620e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21265e+04   -1.72806e+06    3.48775e+05   -1.37929e+06   -1.08553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11320e+02    1.67004e+02    3.74061e-06

           Step           Time
       46210000    92420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61414e+03    1.79825e+04    1.24012e+04    1.12700e+03   -2.90358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57421e+03    1.04125e+05    2.76381e+05   -1.71834e+04   -2.14591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22025e+04   -1.72959e+06    3.47186e+05   -1.38241e+06   -1.08556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.11847e+02   -7.55394e+01    3.71306e-06

           Step           Time
       46215000    92430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72950e+03    1.81425e+04    1.21648e+04    1.10868e+03   -2.96165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39736e+03    1.03656e+05    2.80379e+05   -1.71872e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21011e+04   -1.73155e+06    3.48070e+05   -1.38348e+06   -1.08551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11939e+02    5.47899e+01    3.74404e-06

           Step           Time
       46220000    92440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25618e+03    1.78186e+04    1.25375e+04    1.04049e+03   -2.93901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57185e+03    1.04373e+05    2.76108e+05   -1.71858e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19282e+04   -1.73242e+06    3.48354e+05   -1.38407e+06   -1.08552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11906e+02   -9.26558e+01    3.73221e-06

           Step           Time
       46225000    92450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49297e+03    1.79295e+04    1.25263e+04    1.16066e+03   -2.91857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54907e+03    1.04444e+05    2.81788e+05   -1.71410e+04   -2.15359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21652e+04   -1.73159e+06    3.48740e+05   -1.38285e+06   -1.08547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.10804e+02    5.83313e+01    3.49122e-06

           Step           Time
       46230000    92460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17387e+03    1.82638e+04    1.24901e+04    1.06451e+03   -2.95512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54961e+03    1.04080e+05    2.76895e+05   -1.72066e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21837e+04   -1.73079e+06    3.48232e+05   -1.38256e+06   -1.08548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.12418e+02   -1.40838e+01    3.69643e-06

           Step           Time
       46235000    92470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69330e+03    1.80404e+04    1.24065e+04    1.00307e+03   -2.94583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45691e+03    1.04442e+05    2.78714e+05   -1.71633e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21535e+04   -1.73003e+06    3.48294e+05   -1.38174e+06   -1.08540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.11352e+02   -6.09338e+01    3.63806e-06

           Step           Time
       46240000    92480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42981e+03    1.81961e+04    1.22301e+04    1.01023e+03   -2.92605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42777e+03    1.04444e+05    2.77337e+05   -1.71801e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20631e+04   -1.73256e+06    3.47475e+05   -1.38509e+06   -1.08536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11845e+02   -2.11766e+02   -1.50799e+02    3.75415e-06

           Step           Time
       46245000    92490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30171e+03    1.82226e+04    1.25147e+04    1.09375e+03   -3.08730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49376e+03    1.04281e+05    2.77892e+05   -1.71661e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22191e+04   -1.73081e+06    3.46367e+05   -1.38444e+06   -1.08533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10851e+02   -2.11421e+02   -2.48491e+01    3.76001e-06

           Step           Time
       46250000    92500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63359e+03    1.82437e+04    1.26459e+04    1.13147e+03   -3.04750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61726e+03    1.03804e+05    2.81878e+05   -1.71261e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20806e+04   -1.72981e+06    3.50033e+05   -1.37977e+06   -1.08529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14141e+02   -2.10439e+02    1.24395e+02    3.76912e-06

           Step           Time
       46255000    92510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46370e+03    1.82172e+04    1.24432e+04    1.06986e+03   -3.01941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55471e+03    1.04152e+05    2.79002e+05   -1.71524e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20997e+04   -1.72897e+06    3.47658e+05   -1.38131e+06   -1.08527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.11083e+02    5.13258e+01    3.61648e-06

           Step           Time
       46260000    92520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58856e+03    1.88272e+04    1.24663e+04    1.11758e+03   -3.07031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51117e+03    1.04325e+05    2.80228e+05   -1.71992e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20125e+04   -1.72984e+06    3.48998e+05   -1.38085e+06   -1.08523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.12237e+02    7.93404e+01    3.81909e-06

           Step           Time
       46265000    92530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37270e+03    1.85348e+04    1.27143e+04    1.09825e+03   -2.99034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57929e+03    1.03659e+05    2.78930e+05   -1.71277e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21307e+04   -1.73024e+06    3.49256e+05   -1.38098e+06   -1.08524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.10477e+02    5.02874e+00    3.62985e-06

           Step           Time
       46270000    92540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48371e+03    1.81202e+04    1.25184e+04    1.09133e+03   -2.95647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55834e+03    1.03973e+05    2.78022e+05   -1.71701e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18957e+04   -1.73139e+06    3.48723e+05   -1.38267e+06   -1.08523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11520e+02    1.34374e+01    3.79322e-06

           Step           Time
       46275000    92550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82583e+03    1.82185e+04    1.25251e+04    1.14279e+03   -3.06572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50965e+03    1.03795e+05    2.79234e+05   -1.71455e+04   -2.14857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21826e+04   -1.72935e+06    3.48668e+05   -1.38068e+06   -1.08519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.10913e+02   -1.99566e+01    3.64090e-06

           Step           Time
       46280000    92560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53884e+03    1.85270e+04    1.27461e+04    1.06918e+03   -2.84440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55879e+03    1.03578e+05    2.80176e+05   -1.71178e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20416e+04   -1.72740e+06    3.49724e+05   -1.37767e+06   -1.08512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13864e+02   -2.10234e+02    9.59070e+01    3.72994e-06

           Step           Time
       46285000    92570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53686e+03    1.80572e+04    1.24528e+04    1.13671e+03   -2.89002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39867e+03    1.03730e+05    2.81064e+05   -1.71838e+04   -2.15254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21919e+04   -1.73205e+06    3.49828e+05   -1.38222e+06   -1.08516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13957e+02   -2.11855e+02   -6.42990e+00    3.93991e-06

           Step           Time
       46290000    92580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46668e+03    1.82813e+04    1.24386e+04    1.12784e+03   -2.90144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52844e+03    1.04067e+05    2.78603e+05   -1.71623e+04   -2.14633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20878e+04   -1.72780e+06    3.49695e+05   -1.37810e+06   -1.08508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.11327e+02    1.08393e+02    3.89629e-06

           Step           Time
       46295000    92590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56438e+03    1.83870e+04    1.26088e+04    1.08777e+03   -2.91875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37619e+03    1.04190e+05    2.78917e+05   -1.71651e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21579e+04   -1.72957e+06    3.47426e+05   -1.38214e+06   -1.08505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11801e+02   -2.11397e+02    8.42824e+00    3.82253e-06

           Step           Time
       46300000    92600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54933e+03    1.80272e+04    1.24615e+04    1.15763e+03   -2.97699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43268e+03    1.04416e+05    2.76788e+05   -1.71591e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21732e+04   -1.72831e+06    3.47107e+05   -1.38120e+06   -1.08503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11515e+02   -2.11249e+02   -1.09081e+02    3.86992e-06

           Step           Time
       46305000    92610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53912e+03    1.82635e+04    1.24510e+04    1.08484e+03   -2.97490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48073e+03    1.03906e+05    2.79960e+05   -1.71711e+04   -2.14994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21392e+04   -1.73026e+06    3.49170e+05   -1.38109e+06   -1.08498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.11543e+02    1.64691e+00    3.74035e-06

           Step           Time
       46310000    92620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68312e+03    1.84191e+04    1.25673e+04    1.02604e+03   -2.84468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45275e+03    1.03770e+05    2.78874e+05   -1.72081e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20497e+04   -1.73117e+06    3.47665e+05   -1.38350e+06   -1.08494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.12456e+02    1.68689e+01    3.78299e-06

           Step           Time
       46315000    92630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92620e+03    1.80535e+04    1.24402e+04    1.02199e+03   -2.87974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41423e+03    1.04326e+05    2.79288e+05   -1.71896e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20618e+04   -1.72941e+06    3.49358e+05   -1.38006e+06   -1.08494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11998e+02   -1.87448e+01    3.89795e-06

           Step           Time
       46320000    92640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71578e+03    1.84654e+04    1.25321e+04    1.10217e+03   -2.95108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43198e+03    1.04209e+05    2.79985e+05   -1.70961e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22109e+04   -1.72843e+06    3.49606e+05   -1.37882e+06   -1.08488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.09701e+02   -2.20359e+01    3.64374e-06

           Step           Time
       46325000    92650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44611e+03    1.83095e+04    1.26790e+04    1.09690e+03   -2.98169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46583e+03    1.04184e+05    2.78112e+05   -1.71283e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22368e+04   -1.73066e+06    3.48209e+05   -1.38245e+06   -1.08484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.10490e+02   -9.80797e+01    3.75976e-06

           Step           Time
       46330000    92660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48390e+03    1.82490e+04    1.25094e+04    1.08130e+03   -3.00519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50472e+03    1.04229e+05    2.79377e+05   -1.71887e+04   -2.15185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.73249e+06    3.48466e+05   -1.38403e+06   -1.08482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11976e+02    3.44832e+01    3.63058e-06

           Step           Time
       46335000    92670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58129e+03    1.80434e+04    1.25062e+04    1.17417e+03   -2.95744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51657e+03    1.04149e+05    2.76849e+05   -1.71469e+04   -2.14628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22549e+04   -1.72931e+06    3.49917e+05   -1.37939e+06   -1.08482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14037e+02   -2.10949e+02   -8.71734e+01    3.75053e-06

           Step           Time
       46340000    92680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52159e+03    1.84499e+04    1.26499e+04    1.06264e+03   -2.98627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50946e+03    1.04068e+05    2.81690e+05   -1.71781e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21976e+04   -1.73013e+06    3.48507e+05   -1.38162e+06   -1.08473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11715e+02    1.51712e+02    3.72575e-06

           Step           Time
       46345000    92690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41597e+03    1.84464e+04    1.23999e+04    1.08585e+03   -3.01802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48765e+03    1.04253e+05    2.77038e+05   -1.71691e+04   -2.14579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21335e+04   -1.72872e+06    3.47891e+05   -1.38083e+06   -1.08472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11494e+02    1.00230e+01    3.85582e-06

           Step           Time
       46350000    92700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73979e+03    1.87594e+04    1.26094e+04    1.13685e+03   -3.05856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48602e+03    1.03974e+05    2.76382e+05   -1.71896e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20534e+04   -1.72949e+06    3.48783e+05   -1.38071e+06   -1.08466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.12000e+02   -1.35568e+02    3.68132e-06

           Step           Time
       46355000    92710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56498e+03    1.82305e+04    1.24768e+04    1.08113e+03   -2.96759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55271e+03    1.04086e+05    2.81788e+05   -1.71491e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19320e+04   -1.73007e+06    3.48263e+05   -1.38180e+06   -1.08464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11004e+02    1.15706e+02    3.69194e-06

           Step           Time
       46360000    92720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58075e+03    1.84598e+04    1.23951e+04    1.12108e+03   -2.93014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41697e+03    1.03976e+05    2.77837e+05   -1.71561e+04   -2.14584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17896e+04   -1.72835e+06    3.49738e+05   -1.37861e+06   -1.08465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.11176e+02   -2.57662e+01    3.82716e-06

           Step           Time
       46365000    92730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60494e+03    1.80113e+04    1.24670e+04    1.14348e+03   -2.98603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51379e+03    1.04744e+05    2.80490e+05   -1.71998e+04   -2.15259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.73169e+06    3.47505e+05   -1.38419e+06   -1.08455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11872e+02   -2.12249e+02    5.69086e+01    3.62945e-06

           Step           Time
       46370000    92740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69527e+03    1.84787e+04    1.24565e+04    1.14813e+03   -3.05012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44551e+03    1.04258e+05    2.78890e+05   -1.72001e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21469e+04   -1.72822e+06    3.48277e+05   -1.37995e+06   -1.08454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.12257e+02    2.33358e+01    3.74068e-06

           Step           Time
       46375000    92750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76981e+03    1.84058e+04    1.24417e+04    1.16411e+03   -3.03349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36284e+03    1.04455e+05    2.80531e+05   -1.71472e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19161e+04   -1.72893e+06    3.48561e+05   -1.38037e+06   -1.08454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.10955e+02   -5.30600e+00    3.68792e-06

           Step           Time
       46380000    92760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50036e+03    1.85255e+04    1.26101e+04    1.05078e+03   -2.94403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54556e+03    1.04553e+05    2.81160e+05   -1.71702e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23134e+04   -1.72981e+06    3.49967e+05   -1.37984e+06   -1.08449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14082e+02   -2.11522e+02    1.26177e+02    3.73444e-06

           Step           Time
       46385000    92770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62626e+03    1.82463e+04    1.25887e+04    1.12317e+03   -3.00935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43193e+03    1.04336e+05    2.78867e+05   -1.71803e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21123e+04   -1.73205e+06    3.48614e+05   -1.38344e+06   -1.08447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11770e+02   -6.70549e+01    3.68610e-06

           Step           Time
       46390000    92780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76729e+03    1.86920e+04    1.26385e+04    1.10324e+03   -3.03734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49867e+03    1.04340e+05    2.80071e+05   -1.71908e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23753e+04   -1.72861e+06    3.49813e+05   -1.37880e+06   -1.08440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.12030e+02    1.63234e+01    3.69667e-06

           Step           Time
       46395000    92790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56296e+03    1.81801e+04    1.24714e+04    1.03611e+03   -3.02386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46555e+03    1.04445e+05    2.81524e+05   -1.71687e+04   -2.15381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20783e+04   -1.73224e+06    3.49017e+05   -1.38322e+06   -1.08441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11485e+02    3.60834e+01    3.79632e-06

           Step           Time
       46400000    92800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40745e+03    1.84119e+04    1.24233e+04    1.07383e+03   -2.90949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55385e+03    1.03930e+05    2.79720e+05   -1.71409e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20687e+04   -1.73017e+06    3.48668e+05   -1.38150e+06   -1.08436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.10800e+02    4.44390e+01    3.74537e-06

           Step           Time
       46405000    92810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47485e+03    1.83268e+04    1.24762e+04    1.05864e+03   -2.85126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54994e+03    1.04116e+05    2.80732e+05   -1.71911e+04   -2.15066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21910e+04   -1.72978e+06    3.47788e+05   -1.38199e+06   -1.08433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.12037e+02    7.96400e+01    3.84242e-06

           Step           Time
       46410000    92820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53470e+03    1.80457e+04    1.24360e+04    1.18900e+03   -2.93785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45384e+03    1.04652e+05    2.78496e+05   -1.71975e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21533e+04   -1.73021e+06    3.47726e+05   -1.38249e+06   -1.08431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12070e+02   -2.12194e+02   -5.92451e+00    3.55358e-06

           Step           Time
       46415000    92830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36412e+03    1.83734e+04    1.23383e+04    1.02278e+03   -2.90796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51030e+03    1.04402e+05    2.76781e+05   -1.71706e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21130e+04   -1.73081e+06    3.49446e+05   -1.38136e+06   -1.08432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.11532e+02   -5.60311e+01    3.75806e-06

           Step           Time
       46420000    92840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55500e+03    1.80222e+04    1.25741e+04    1.11625e+03   -3.06648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59750e+03    1.04739e+05    2.80712e+05   -1.71229e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20433e+04   -1.72944e+06    3.47390e+05   -1.38205e+06   -1.08426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11769e+02   -2.10359e+02    2.82686e+01    3.80005e-06

           Step           Time
       46425000    92850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64977e+03    1.84869e+04    1.25587e+04    1.08235e+03   -2.99568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47740e+03    1.03921e+05    2.80722e+05   -1.71799e+04   -2.15085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22173e+04   -1.72991e+06    3.51936e+05   -1.37798e+06   -1.08426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15848e+02   -2.11761e+02    1.33460e+02    3.85296e-06

           Step           Time
       46430000    92860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74564e+03    1.82920e+04    1.25550e+04    1.10427e+03   -3.06781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51737e+03    1.04316e+05    2.77522e+05   -1.71751e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21725e+04   -1.72803e+06    3.47087e+05   -1.38094e+06   -1.08416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11497e+02   -2.11642e+02   -3.25567e+01    3.66905e-06

           Step           Time
       46435000    92870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58634e+03    1.85428e+04    1.24305e+04    1.09849e+03   -2.90766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48714e+03    1.03869e+05    2.75803e+05   -1.71396e+04   -2.14222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20538e+04   -1.72640e+06    3.49709e+05   -1.37669e+06   -1.08420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13850e+02   -2.10770e+02   -3.77790e+01    3.74556e-06

           Step           Time
       46440000    92880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30873e+03    1.85047e+04    1.25369e+04    1.06777e+03   -2.91061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45348e+03    1.04024e+05    2.79384e+05   -1.71671e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23296e+04   -1.73025e+06    3.48468e+05   -1.38178e+06   -1.08413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11445e+02    3.88312e+01    3.67364e-06

           Step           Time
       46445000    92890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58014e+03    1.80447e+04    1.25912e+04    1.02997e+03   -3.02639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54805e+03    1.04085e+05    2.81364e+05   -1.71358e+04   -2.15452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21514e+04   -1.73328e+06    3.49329e+05   -1.38395e+06   -1.08412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.10676e+02   -7.65062e+01    3.74360e-06

           Step           Time
       46450000    92900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48627e+03    1.84193e+04    1.24677e+04    1.17023e+03   -2.93156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50641e+03    1.04386e+05    2.80674e+05   -1.72378e+04   -2.15291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21174e+04   -1.73185e+06    3.51068e+05   -1.38078e+06   -1.08405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15070e+02   -2.13188e+02    9.41963e+01    3.70003e-06

           Step           Time
       46455000    92910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36842e+03    1.79195e+04    1.23614e+04    1.11322e+03   -2.91834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50843e+03    1.03956e+05    2.80427e+05   -1.71597e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21554e+04   -1.73155e+06    3.47958e+05   -1.38359e+06   -1.08401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.11264e+02    6.57245e+01    3.79212e-06

           Step           Time
       46460000    92920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46141e+03    1.82751e+04    1.24949e+04    1.16900e+03   -2.96530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52896e+03    1.04299e+05    2.78508e+05   -1.71458e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21175e+04   -1.73246e+06    3.50596e+05   -1.38186e+06   -1.08400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14646e+02   -2.10921e+02   -7.38029e+01    3.51905e-06

           Step           Time
       46465000    92930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43185e+03    1.82552e+04    1.23759e+04    1.11318e+03   -2.94932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42964e+03    1.03601e+05    2.79984e+05   -1.71553e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20581e+04   -1.73324e+06    3.49039e+05   -1.38420e+06   -1.08399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11154e+02   -5.89869e+01    3.68606e-06

           Step           Time
       46470000    92940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53161e+03    1.85236e+04    1.25643e+04    1.09331e+03   -2.95924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47099e+03    1.03628e+05    2.78373e+05   -1.71429e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23057e+04   -1.73052e+06    3.48828e+05   -1.38170e+06   -1.08391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10850e+02   -1.08059e+02    3.73662e-06

           Step           Time
       46475000    92950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79370e+03    1.82020e+04    1.22128e+04    1.04461e+03   -2.87617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45525e+03    1.04028e+05    2.79804e+05   -1.71867e+04   -2.15027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22287e+04   -1.73056e+06    3.48801e+05   -1.38176e+06   -1.08384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11927e+02    1.55844e+01    3.56551e-06

           Step           Time
       46480000    92960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29521e+03    1.85133e+04    1.23191e+04    1.03893e+03   -2.87202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60256e+03    1.04151e+05    2.77789e+05   -1.71670e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22249e+04   -1.73079e+06    3.49420e+05   -1.38137e+06   -1.08381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13591e+02   -2.11441e+02    2.72694e+01    3.66918e-06

           Step           Time
       46485000    92970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43807e+03    1.86885e+04    1.26090e+04    1.06273e+03   -3.02914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47925e+03    1.04469e+05    2.80531e+05   -1.71779e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21565e+04   -1.72970e+06    3.49973e+05   -1.37973e+06   -1.08375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14087e+02   -2.11712e+02    5.39074e+01    3.73325e-06

           Step           Time
       46490000    92980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43915e+03    1.85647e+04    1.24708e+04    1.12476e+03   -2.92777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58911e+03    1.03835e+05    2.80437e+05   -1.71560e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20402e+04   -1.73072e+06    3.47699e+05   -1.38302e+06   -1.08371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.11172e+02    6.14099e+01    3.58590e-06

           Step           Time
       46495000    92990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66761e+03    1.85228e+04    1.24892e+04    1.08933e+03   -2.96270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51626e+03    1.04072e+05    2.80860e+05   -1.71966e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20680e+04   -1.72996e+06    3.48952e+05   -1.38101e+06   -1.08368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.12171e+02    8.93843e+01    3.81165e-06

           Step           Time
       46500000    93000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71551e+03    1.81969e+04    1.23427e+04    1.04412e+03   -2.89576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51071e+03    1.04112e+05    2.79407e+05   -1.71487e+04   -2.15032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21319e+04   -1.73090e+06    3.47483e+05   -1.38342e+06   -1.08366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11853e+02   -2.10991e+02   -3.78509e+01    3.59498e-06

           Step           Time
       46505000    93010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57570e+03    1.84813e+04    1.23906e+04    1.10190e+03   -2.87247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44563e+03    1.03756e+05    2.77032e+05   -1.71397e+04   -2.14449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21938e+04   -1.72753e+06    3.51139e+05   -1.37639e+06   -1.08366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15134e+02   -2.10772e+02   -8.61446e+01    3.72180e-06

Writing checkpoint, step 46508600 at Thu Dec 14 08:44:24 2023


           Step           Time
       46510000    93020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59657e+03    1.81651e+04    1.22835e+04    1.07697e+03   -2.86443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36873e+03    1.03928e+05    2.75923e+05   -1.71209e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21767e+04   -1.73198e+06    3.49803e+05   -1.38218e+06   -1.08363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13934e+02   -2.10310e+02   -2.20723e+02    3.74488e-06

           Step           Time
       46515000    93030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67399e+03    1.84034e+04    1.24115e+04    1.05643e+03   -2.96304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34216e+03    1.03904e+05    2.77586e+05   -1.71558e+04   -2.14670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18714e+04   -1.72957e+06    3.48060e+05   -1.38151e+06   -1.08355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11168e+02   -7.81985e+01    3.66822e-06

           Step           Time
       46520000    93040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48558e+03    1.80605e+04    1.23921e+04    1.08299e+03   -2.87253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50203e+03    1.04041e+05    2.80886e+05   -1.72084e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20305e+04   -1.73230e+06    3.49447e+05   -1.38285e+06   -1.08355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.12463e+02    7.23156e+01    3.81576e-06

           Step           Time
       46525000    93050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45602e+03    1.83452e+04    1.23933e+04    1.18021e+03   -2.86988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52648e+03    1.04206e+05    2.77941e+05   -1.71275e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21024e+04   -1.73062e+06    3.47506e+05   -1.38312e+06   -1.08350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11873e+02   -2.10472e+02   -9.10775e+01    3.68699e-06

           Step           Time
       46530000    93060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19956e+03    1.84456e+04    1.23492e+04    1.07930e+03   -2.82336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59777e+03    1.03857e+05    2.78512e+05   -1.71345e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20436e+04   -1.73233e+06    3.50497e+05   -1.38183e+06   -1.08349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14558e+02   -2.10644e+02   -4.83792e+00    3.78554e-06

           Step           Time
       46535000    93070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66602e+03    1.78858e+04    1.23687e+04    1.11039e+03   -2.89967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44726e+03    1.03877e+05    2.78668e+05   -1.72072e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21489e+04   -1.73123e+06    3.48083e+05   -1.38315e+06   -1.08345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.12433e+02    2.62035e+01    3.84618e-06

           Step           Time
       46540000    93080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47529e+03    1.83547e+04    1.24727e+04    1.12224e+03   -2.95487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39555e+03    1.04019e+05    2.78637e+05   -1.71939e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21260e+04   -1.72962e+06    3.48838e+05   -1.38078e+06   -1.08342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.12105e+02    2.18125e+01    3.68387e-06

           Step           Time
       46545000    93090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58764e+03    1.78938e+04    1.24128e+04    1.10447e+03   -2.88991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58649e+03    1.04534e+05    2.78800e+05   -1.71445e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21690e+04   -1.72998e+06    3.48684e+05   -1.38130e+06   -1.08342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.10891e+02   -3.35999e+01    3.57072e-06

           Step           Time
       46550000    93100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60617e+03    1.82306e+04    1.24370e+04    1.10402e+03   -2.93343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46256e+03    1.04231e+05    2.81589e+05   -1.71871e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.72864e+06    3.48729e+05   -1.37991e+06   -1.08334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11937e+02    1.46568e+02    3.77803e-06

           Step           Time
       46555000    93110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49940e+03    1.83491e+04    1.23928e+04    9.83682e+02   -3.00286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51373e+03    1.03865e+05    2.78766e+05   -1.71767e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20603e+04   -1.72958e+06    3.49814e+05   -1.37976e+06   -1.08335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13944e+02   -2.11680e+02    3.42232e+01    3.59854e-06

           Step           Time
       46560000    93120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71660e+03    1.86277e+04    1.23503e+04    1.08633e+03   -2.98283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42394e+03    1.04053e+05    2.76198e+05   -1.71863e+04   -2.14526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21047e+04   -1.72887e+06    3.47909e+05   -1.38096e+06   -1.08329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.11919e+02   -1.05267e+02    3.61291e-06

           Step           Time
       46565000    93130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61145e+03    1.83244e+04    1.23400e+04    1.04748e+03   -2.97119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51157e+03    1.03541e+05    2.80057e+05   -1.71683e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24294e+04   -1.73098e+06    3.50539e+05   -1.38045e+06   -1.08328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14595e+02   -2.11474e+02    6.53185e+01    3.88099e-06

           Step           Time
       46570000    93140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80244e+03    1.86384e+04    1.23107e+04    1.14581e+03   -2.98691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56769e+03    1.03544e+05    2.78421e+05   -1.71498e+04   -2.14636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21008e+04   -1.72797e+06    3.48562e+05   -1.37941e+06   -1.08323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11020e+02   -5.32185e+00    3.56359e-06

           Step           Time
       46575000    93150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47659e+03    1.84721e+04    1.23588e+04    1.10596e+03   -2.98390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44666e+03    1.03999e+05    2.75603e+05   -1.72145e+04   -2.14417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20104e+04   -1.72890e+06    3.49110e+05   -1.37979e+06   -1.08326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.12613e+02   -3.00519e+01    3.78238e-06

           Step           Time
       46580000    93160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57090e+03    1.81545e+04    1.23582e+04    1.08022e+03   -2.98713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47221e+03    1.03766e+05    2.78169e+05   -1.71682e+04   -2.14733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22107e+04   -1.72971e+06    3.47326e+05   -1.38238e+06   -1.08325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11712e+02   -2.11473e+02   -6.70335e+01    3.57573e-06

           Step           Time
       46585000    93170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35407e+03    1.86404e+04    1.23997e+04    1.11607e+03   -2.86564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41740e+03    1.03620e+05    2.78345e+05   -1.71535e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22639e+04   -1.72926e+06    3.48776e+05   -1.38048e+06   -1.08320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11111e+02   -1.03228e+01    3.68253e-06

           Step           Time
       46590000    93180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62995e+03    1.80537e+04    1.24436e+04    1.02324e+03   -2.92481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43024e+03    1.03860e+05    2.77704e+05   -1.71771e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23268e+04   -1.73093e+06    3.48958e+05   -1.38198e+06   -1.08317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11692e+02   -7.82465e+01    3.57254e-06

           Step           Time
       46595000    93190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77424e+03    1.81340e+04    1.24409e+04    1.10243e+03   -2.89151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50196e+03    1.03826e+05    2.82347e+05   -1.71913e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20152e+04   -1.73020e+06    3.48496e+05   -1.38170e+06   -1.08315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.12040e+02    1.44443e+02    3.79226e-06

           Step           Time
       46600000    93200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71749e+03    1.85629e+04    1.24954e+04    1.04932e+03   -3.11951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46582e+03    1.03689e+05    2.76587e+05   -1.71447e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21129e+04   -1.72894e+06    3.48392e+05   -1.38055e+06   -1.08311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10895e+02   -1.31399e+02    3.78297e-06

           Step           Time
       46605000    93210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46458e+03    1.81957e+04    1.25693e+04    1.07994e+03   -3.01187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57138e+03    1.04109e+05    2.77278e+05   -1.71113e+04   -2.14602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23093e+04   -1.72857e+06    3.49616e+05   -1.37895e+06   -1.08308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.10074e+02   -5.67693e+01    3.65489e-06

           Step           Time
       46610000    93220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54590e+03    1.83313e+04    1.24324e+04    1.06177e+03   -2.96279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35137e+03    1.03664e+05    2.78789e+05   -1.71333e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20736e+04   -1.72998e+06    3.49294e+05   -1.38069e+06   -1.08306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10613e+02   -4.02264e+01    3.62905e-06

           Step           Time
       46615000    93230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44390e+03    1.79823e+04    1.24158e+04    1.10747e+03   -2.90625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59270e+03    1.04013e+05    2.79642e+05   -1.71967e+04   -2.15160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20658e+04   -1.73244e+06    3.47414e+05   -1.38502e+06   -1.08302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11791e+02   -2.12174e+02    1.56384e+01    3.73603e-06

           Step           Time
       46620000    93240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60106e+03    1.85371e+04    1.25178e+04    1.10790e+03   -2.96494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51595e+03    1.03775e+05    2.77581e+05   -1.72043e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20825e+04   -1.72831e+06    3.49367e+05   -1.37894e+06   -1.08300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.12361e+02    7.04181e+01    3.78707e-06

           Step           Time
       46625000    93250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55506e+03    1.81857e+04    1.22714e+04    1.02763e+03   -2.92334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50933e+03    1.03897e+05    2.77277e+05   -1.71383e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24295e+04   -1.72923e+06    3.48419e+05   -1.38081e+06   -1.08298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.10737e+02   -8.93404e+01    3.71153e-06

           Step           Time
       46630000    93260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35205e+03    1.86549e+04    1.24944e+04    1.15308e+03   -2.91333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50833e+03    1.04065e+05    2.79401e+05   -1.71950e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21939e+04   -1.72807e+06    3.49069e+05   -1.37900e+06   -1.08291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.12133e+02    6.37715e+01    3.63023e-06

           Step           Time
       46635000    93270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30540e+03    1.84799e+04    1.23773e+04    1.09044e+03   -3.08819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44496e+03    1.03671e+05    2.78689e+05   -1.71583e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21845e+04   -1.73005e+06    3.50218e+05   -1.37984e+06   -1.08289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14307e+02   -2.11230e+02   -1.56997e+01    3.63790e-06

           Step           Time
       46640000    93280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67792e+03    1.82705e+04    1.22650e+04    1.10004e+03   -2.85634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47492e+03    1.04344e+05    2.77817e+05   -1.71522e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23472e+04   -1.72795e+06    3.50094e+05   -1.37786e+06   -1.08284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14196e+02   -2.11079e+02   -1.99304e+01    3.66911e-06

           Step           Time
       46645000    93290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88581e+03    1.83961e+04    1.23980e+04    1.02060e+03   -2.93446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55786e+03    1.04092e+05    2.78197e+05   -1.71746e+04   -2.14708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21262e+04   -1.72851e+06    3.49492e+05   -1.37902e+06   -1.08278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.11631e+02   -9.40209e+00    3.64907e-06

           Step           Time
       46650000    93300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59135e+03    1.82900e+04    1.24877e+04    1.07176e+03   -2.89765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38707e+03    1.03979e+05    2.79621e+05   -1.71785e+04   -2.14960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18414e+04   -1.73040e+06    3.48698e+05   -1.38170e+06   -1.08278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11726e+02    2.60488e+01    3.50719e-06

           Step           Time
       46655000    93310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65325e+03    1.82090e+04    1.24131e+04    1.12912e+03   -2.91456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47832e+03    1.04663e+05    2.80658e+05   -1.71605e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21339e+04   -1.73019e+06    3.49040e+05   -1.38116e+06   -1.08272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11283e+02    4.63087e+01    3.57318e-06

           Step           Time
       46660000    93320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56881e+03    1.82048e+04    1.23492e+04    1.07080e+03   -2.89539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52068e+03    1.04007e+05    2.76853e+05   -1.71794e+04   -2.14537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20998e+04   -1.72877e+06    3.47742e+05   -1.38103e+06   -1.08273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.11748e+02   -5.46600e+01    3.62927e-06

           Step           Time
       46665000    93330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62535e+03    1.81626e+04    1.25329e+04    1.12836e+03   -2.78474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54965e+03    1.03810e+05    2.77045e+05   -1.71518e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19707e+04   -1.73127e+06    3.48258e+05   -1.38301e+06   -1.08272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.11070e+02   -9.10934e+01    3.56639e-06

           Step           Time
       46670000    93340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58686e+03    1.80221e+04    1.24830e+04    1.14675e+03   -2.91208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48426e+03    1.04522e+05    2.80680e+05   -1.71273e+04   -2.15155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22048e+04   -1.73046e+06    3.48509e+05   -1.38195e+06   -1.08269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.10466e+02    6.40562e+01    3.72309e-06

           Step           Time
       46675000    93350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50190e+03    1.84558e+04    1.25172e+04    1.21068e+03   -3.02607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56643e+03    1.03805e+05    2.75968e+05   -1.70905e+04   -2.14109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21572e+04   -1.72502e+06    3.48887e+05   -1.37614e+06   -1.08266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.09565e+02   -5.54242e+01    3.66352e-06

           Step           Time
       46680000    93360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64775e+03    1.85629e+04    1.27089e+04    1.10338e+03   -3.02627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31536e+03    1.03860e+05    2.77656e+05   -1.71409e+04   -2.14610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21138e+04   -1.72830e+06    3.49746e+05   -1.37856e+06   -1.08263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.10802e+02   -5.91360e+01    3.75014e-06

           Step           Time
       46685000    93370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87495e+03    1.81865e+04    1.23500e+04    1.05705e+03   -2.82677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56111e+03    1.04030e+05    2.79003e+05   -1.71109e+04   -2.14752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20242e+04   -1.72837e+06    3.50166e+05   -1.37820e+06   -1.08259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14261e+02   -2.10065e+02   -3.27194e+01    3.71026e-06

           Step           Time
       46690000    93380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83163e+03    1.83953e+04    1.23895e+04    1.13570e+03   -2.83547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40048e+03    1.04352e+05    2.77687e+05   -1.71448e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21928e+04   -1.72890e+06    3.50773e+05   -1.37812e+06   -1.08259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14805e+02   -2.10897e+02   -8.95355e+01    3.81513e-06

           Step           Time
       46695000    93390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38694e+03    1.82459e+04    1.26920e+04    1.12522e+03   -3.02284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48881e+03    1.04470e+05    2.79032e+05   -1.71769e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20949e+04   -1.73167e+06    3.48760e+05   -1.38291e+06   -1.08254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11687e+02   -3.31936e+01    3.37898e-06

           Step           Time
       46700000    93400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55879e+03    1.80669e+04    1.24052e+04    1.12173e+03   -2.92197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51278e+03    1.04569e+05    2.80791e+05   -1.71620e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21381e+04   -1.72986e+06    3.48751e+05   -1.38111e+06   -1.08249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11319e+02    1.17187e+02    3.56743e-06

           Step           Time
       46705000    93410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37665e+03    1.82435e+04    1.24015e+04    1.10494e+03   -2.93198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56092e+03    1.04517e+05    2.80678e+05   -1.71693e+04   -2.15082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21177e+04   -1.72992e+06    3.48741e+05   -1.38118e+06   -1.08245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11499e+02    1.11521e+02    3.65091e-06

           Step           Time
       46710000    93420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28453e+03    1.85910e+04    1.24886e+04    1.12015e+03   -2.97815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53828e+03    1.04162e+05    2.79951e+05   -1.71604e+04   -2.14968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22817e+04   -1.72940e+06    3.47370e+05   -1.38203e+06   -1.08241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11751e+02   -2.11281e+02    9.05386e+01    3.63561e-06

           Step           Time
       46715000    93430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37077e+03    1.84696e+04    1.21870e+04    1.08612e+03   -2.97644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46954e+03    1.04413e+05    2.81687e+05   -1.71882e+04   -2.15303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24576e+04   -1.73105e+06    3.47160e+05   -1.38389e+06   -1.08235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11562e+02   -2.11965e+02    1.11320e+02    3.64123e-06

           Step           Time
       46720000    93440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41187e+03    1.83540e+04    1.26375e+04    1.11629e+03   -2.99488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43867e+03    1.04522e+05    2.77420e+05   -1.71307e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23231e+04   -1.72930e+06    3.47946e+05   -1.38136e+06   -1.08237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12268e+02   -2.10549e+02   -1.36819e+02    3.62445e-06

           Step           Time
       46725000    93450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58716e+03    1.84551e+04    1.25806e+04    1.05947e+03   -2.87542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30702e+03    1.04040e+05    2.79810e+05   -1.72077e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21132e+04   -1.73167e+06    3.47584e+05   -1.38409e+06   -1.08230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.12444e+02    2.30851e+01    3.60996e-06

           Step           Time
       46730000    93460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71497e+03    1.78187e+04    1.24705e+04    1.07001e+03   -2.99620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55334e+03    1.04543e+05    2.77096e+05   -1.71726e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20693e+04   -1.72926e+06    3.51416e+05   -1.37784e+06   -1.08230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15382e+02   -2.11581e+02   -7.90312e+01    3.64591e-06

           Step           Time
       46735000    93470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59434e+03    1.82616e+04    1.25307e+04    1.13985e+03   -2.94594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42126e+03    1.03885e+05    2.77770e+05   -1.71719e+04   -2.14386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22651e+04   -1.72611e+06    3.48158e+05   -1.37795e+06   -1.08221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11562e+02   -2.63629e+01    3.61224e-06

           Step           Time
       46740000    93480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50527e+03    1.83865e+04    1.24082e+04    1.02485e+03   -2.93863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61062e+03    1.04281e+05    2.79991e+05   -1.71582e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21971e+04   -1.72939e+06    3.49684e+05   -1.37970e+06   -1.08217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.11227e+02    6.00837e+01    3.65314e-06

           Step           Time
       46745000    93490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69138e+03    1.84956e+04    1.22787e+04    1.04001e+03   -2.97095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52958e+03    1.04226e+05    2.80540e+05   -1.71839e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21874e+04   -1.72875e+06    3.49401e+05   -1.37935e+06   -1.08216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.11859e+02    1.17502e+02    3.74692e-06

           Step           Time
       46750000    93500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49286e+03    1.82297e+04    1.23605e+04    1.07841e+03   -2.92181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45856e+03    1.04274e+05    2.79652e+05   -1.71477e+04   -2.15273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20539e+04   -1.73320e+06    3.48750e+05   -1.38445e+06   -1.08218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.10967e+02   -5.52870e+01    3.68714e-06

           Step           Time
       46755000    93510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61827e+03    1.84987e+04    1.24130e+04    1.11365e+03   -2.89414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58348e+03    1.04841e+05    2.80241e+05   -1.71329e+04   -2.14935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20536e+04   -1.72801e+06    3.48271e+05   -1.37974e+06   -1.08214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.10605e+02    6.65356e+01    3.69661e-06

           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46803e+03    1.84361e+04    1.25219e+04    1.12906e+03   -2.96134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51521e+03    1.04070e+05    2.79800e+05   -1.71397e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.73050e+06    3.48637e+05   -1.38186e+06   -1.08211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10770e+02    5.23522e+00    3.85109e-06

           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54929e+03    1.81642e+04    1.24304e+04    1.15922e+03   -2.86847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57942e+03    1.04510e+05    2.81048e+05   -1.71927e+04   -2.15175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19410e+04   -1.73043e+06    3.48812e+05   -1.38162e+06   -1.08208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.12076e+02    1.26463e+02    3.52958e-06

           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51043e+03    1.81043e+04    1.23610e+04    1.07431e+03   -2.83247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61594e+03    1.04918e+05    2.80119e+05   -1.71537e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20873e+04   -1.72820e+06    3.48587e+05   -1.37961e+06   -1.08204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.11115e+02    8.25241e+01    3.65213e-06

           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39333e+03    1.86908e+04    1.23143e+04    1.03809e+03   -2.77474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54813e+03    1.04406e+05    2.77153e+05   -1.71679e+04   -2.14605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23569e+04   -1.72809e+06    3.48773e+05   -1.37932e+06   -1.08197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11464e+02    4.21902e+01    3.57603e-06

           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65762e+03    1.84521e+04    1.23572e+04    1.10374e+03   -2.95313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49998e+03    1.04180e+05    2.79843e+05   -1.71671e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21289e+04   -1.72750e+06    3.50158e+05   -1.37734e+06   -1.08196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14253e+02   -2.11445e+02    2.54818e+01    3.43143e-06

           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55502e+03    1.84008e+04    1.25028e+04    1.09802e+03   -2.91495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52103e+03    1.04158e+05    2.79839e+05   -1.71511e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19686e+04   -1.73000e+06    3.50337e+05   -1.37967e+06   -1.08196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14414e+02   -2.11051e+02    3.05731e+01    3.90380e-06

           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73184e+03    1.81058e+04    1.24580e+04    1.09951e+03   -2.93211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52007e+03    1.04158e+05    2.80261e+05   -1.71836e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22789e+04   -1.72971e+06    3.48940e+05   -1.38077e+06   -1.08188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.11851e+02    4.22762e+01    3.57448e-06

           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70191e+03    1.81334e+04    1.25247e+04    1.08109e+03   -2.92357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36184e+03    1.03965e+05    2.83239e+05   -1.71916e+04   -2.15412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19209e+04   -1.73130e+06    3.50119e+05   -1.38119e+06   -1.08190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14218e+02   -2.12048e+02    1.63898e+02    3.69125e-06

           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61211e+03    1.80983e+04    1.24211e+04    1.05162e+03   -2.93251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43940e+03    1.04430e+05    2.78787e+05   -1.71268e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22288e+04   -1.72935e+06    3.49368e+05   -1.37998e+06   -1.08186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.10454e+02   -9.57442e+01    3.74030e-06

           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76643e+03    1.82493e+04    1.23888e+04    1.07356e+03   -2.83509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50729e+03    1.04291e+05    2.81142e+05   -1.71425e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21280e+04   -1.72860e+06    3.48451e+05   -1.38015e+06   -1.08180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.10840e+02    1.58637e+01    3.69599e-06

           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59706e+03    1.84422e+04    1.25081e+04    1.17772e+03   -2.93604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53220e+03    1.04476e+05    2.79476e+05   -1.71611e+04   -2.15116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21586e+04   -1.73089e+06    3.50735e+05   -1.38015e+06   -1.08175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14771e+02   -2.11297e+02    1.02985e+01    3.69343e-06

           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38387e+03    1.84468e+04    1.23726e+04    1.14855e+03   -2.96470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45693e+03    1.04439e+05    2.75814e+05   -1.71532e+04   -2.14539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22598e+04   -1.72919e+06    3.47850e+05   -1.38134e+06   -1.08174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.11102e+02   -1.58945e+02    3.60046e-06

           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47500e+03    1.82806e+04    1.24293e+04    1.05088e+03   -2.77679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48284e+03    1.03876e+05    2.79538e+05   -1.71681e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21119e+04   -1.73020e+06    3.48232e+05   -1.38196e+06   -1.08171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.11469e+02   -2.68219e+01    3.63318e-06

           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55808e+03    1.83673e+04    1.23856e+04    1.10132e+03   -2.90448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51656e+03    1.04247e+05    2.79130e+05   -1.71698e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21619e+04   -1.73017e+06    3.49319e+05   -1.38085e+06   -1.08170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.11513e+02    1.55630e+01    3.77345e-06

           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50570e+03    1.85348e+04    1.23806e+04    1.07500e+03   -2.90852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56670e+03    1.04003e+05    2.77985e+05   -1.71194e+04   -2.14777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21514e+04   -1.72959e+06    3.47543e+05   -1.38205e+06   -1.08169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11906e+02   -2.10274e+02   -1.00485e+02    3.72953e-06

           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72033e+03    1.79039e+04    1.24487e+04    1.11753e+03   -2.88950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56820e+03    1.04028e+05    2.80271e+05   -1.71805e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21174e+04   -1.72879e+06    3.48052e+05   -1.38074e+06   -1.08167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11775e+02    6.30161e+01    3.78800e-06

           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93342e+03    1.84130e+04    1.22921e+04    1.15907e+03   -2.93374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43819e+03    1.03878e+05    2.76448e+05   -1.71846e+04   -2.14617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19460e+04   -1.72978e+06    3.48408e+05   -1.38137e+06   -1.08160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11875e+02   -1.30965e+02    3.54946e-06

           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40881e+03    1.84185e+04    1.23474e+04    1.13289e+03   -2.95052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56493e+03    1.04459e+05    2.76266e+05   -1.71720e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18845e+04   -1.73150e+06    3.48962e+05   -1.38254e+06   -1.08161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11566e+02   -1.28661e+02    3.79491e-06

           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45398e+03    1.79811e+04    1.23617e+04    1.05634e+03   -2.90067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44603e+03    1.04706e+05    2.79630e+05   -1.71730e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20880e+04   -1.73071e+06    3.47483e+05   -1.38323e+06   -1.08163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11853e+02   -2.11590e+02   -4.37421e+01    3.58597e-06

           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66677e+03    1.82158e+04    1.23276e+04    1.02195e+03   -2.91565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42807e+03    1.04693e+05    2.77686e+05   -1.71688e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21498e+04   -1.72958e+06    3.46964e+05   -1.38262e+06   -1.08155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11387e+02   -2.11486e+02   -1.22001e+02    3.68723e-06

           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57488e+03    1.83340e+04    1.24444e+04    1.04568e+03   -3.04137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50616e+03    1.04205e+05    2.77485e+05   -1.71711e+04   -2.14594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21995e+04   -1.72835e+06    3.46699e+05   -1.38165e+06   -1.08152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11149e+02   -2.11543e+02   -6.21110e+01    3.68039e-06

           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48304e+03    1.84124e+04    1.24102e+04    1.13205e+03   -2.86520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53046e+03    1.04204e+05    2.79569e+05   -1.72043e+04   -2.14944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21824e+04   -1.72959e+06    3.47950e+05   -1.38164e+06   -1.08147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.12361e+02    4.27243e+01    3.62397e-06

           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63818e+03    1.87966e+04    1.24528e+04    1.04595e+03   -2.89323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53558e+03    1.03951e+05    2.80553e+05   -1.71345e+04   -2.15044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23661e+04   -1.72912e+06    3.48117e+05   -1.38101e+06   -1.08144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.10644e+02    4.95068e+01    3.71226e-06

           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60552e+03    1.83423e+04    1.24463e+04    1.15567e+03   -2.91046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58099e+03    1.04114e+05    2.77940e+05   -1.72036e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21900e+04   -1.72778e+06    3.49986e+05   -1.37779e+06   -1.08139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14099e+02   -2.12345e+02    5.10974e+01    3.70842e-06

           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16693e+03    1.82970e+04    1.23240e+04    1.08280e+03   -2.85865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65376e+03    1.04094e+05    2.79478e+05   -1.71446e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21256e+04   -1.72863e+06    3.48389e+05   -1.38024e+06   -1.08140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10891e+02    2.46251e+01    3.56749e-06

           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57657e+03    1.82502e+04    1.23202e+04    1.02395e+03   -3.00078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44940e+03    1.04428e+05    2.78495e+05   -1.71436e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20679e+04   -1.72987e+06    3.48741e+05   -1.38113e+06   -1.08137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.10866e+02   -7.12693e+01    3.73541e-06

           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73089e+03    1.80502e+04    1.24869e+04    1.04545e+03   -2.98313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61319e+03    1.04444e+05    2.81427e+05   -1.71918e+04   -2.15355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21526e+04   -1.73177e+06    3.47712e+05   -1.38406e+06   -1.08132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12058e+02   -2.12053e+02    1.05901e+02    3.66896e-06

           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51315e+03    1.81869e+04    1.23522e+04    1.15692e+03   -3.04534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44026e+03    1.03953e+05    2.79691e+05   -1.71703e+04   -2.15380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21550e+04   -1.73457e+06    3.48383e+05   -1.38618e+06   -1.08131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11525e+02   -7.01773e+01    3.73705e-06

           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86578e+03    1.82426e+04    1.24562e+04    1.05303e+03   -3.00314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52788e+03    1.03767e+05    2.80451e+05   -1.71640e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22080e+04   -1.72906e+06    3.48904e+05   -1.38016e+06   -1.08122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11369e+02    6.28322e+01    3.75677e-06

           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34075e+03    1.81746e+04    1.25051e+04    1.14535e+03   -2.92363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55815e+03    1.04338e+05    2.79202e+05   -1.71283e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20867e+04   -1.72917e+06    3.50128e+05   -1.37904e+06   -1.08125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14226e+02   -2.10491e+02   -1.52039e+01    3.79298e-06

           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52337e+03    1.80863e+04    1.24859e+04    9.63402e+02   -2.99709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39215e+03    1.03903e+05    2.82335e+05   -1.71623e+04   -2.15601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20925e+04   -1.73439e+06    3.48924e+05   -1.38546e+06   -1.08122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11327e+02    2.42858e+01    3.51470e-06

           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51310e+03    1.83545e+04    1.24509e+04    1.03797e+03   -2.88186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57304e+03    1.04396e+05    2.79779e+05   -1.71872e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21257e+04   -1.73183e+06    3.50297e+05   -1.38153e+06   -1.08119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14378e+02   -2.11939e+02    6.62033e+01    3.60423e-06

           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42687e+03    1.81999e+04    1.23834e+04    1.03736e+03   -2.96081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68433e+03    1.04317e+05    2.77205e+05   -1.71597e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21688e+04   -1.72994e+06    3.49779e+05   -1.38016e+06   -1.08120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13913e+02   -2.11262e+02   -5.96432e+01    3.59903e-06

           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70208e+03    1.80072e+04    1.24643e+04    1.11807e+03   -2.89588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52901e+03    1.04442e+05    2.81856e+05   -1.71798e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20723e+04   -1.72896e+06    3.49166e+05   -1.37979e+06   -1.08112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11757e+02    1.30107e+02    3.55902e-06

           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67535e+03    1.82474e+04    1.24194e+04    1.00111e+03   -2.89387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55310e+03    1.04144e+05    2.76403e+05   -1.71544e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20727e+04   -1.72959e+06    3.48367e+05   -1.38122e+06   -1.08111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11133e+02   -1.24272e+02    3.73278e-06

           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67971e+03    1.82867e+04    1.23854e+04    1.03614e+03   -2.85517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50822e+03    1.04221e+05    2.80096e+05   -1.72254e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19994e+04   -1.73010e+06    3.47813e+05   -1.38229e+06   -1.08106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.12883e+02    7.63380e+01    3.72323e-06

           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58613e+03    1.83441e+04    1.23256e+04    1.03664e+03   -2.88714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46556e+03    1.04569e+05    2.78718e+05   -1.71605e+04   -2.14855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20099e+04   -1.72955e+06    3.49190e+05   -1.38036e+06   -1.08100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11282e+02    4.17679e+00    3.50078e-06

           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68610e+03    1.84069e+04    1.26565e+04    1.02807e+03   -2.96178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42024e+03    1.04410e+05    2.81951e+05   -1.71601e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19773e+04   -1.72873e+06    3.50263e+05   -1.37846e+06   -1.08100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14347e+02   -2.11274e+02    9.11844e+01    3.66657e-06

           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60087e+03    1.86292e+04    1.23757e+04    1.05694e+03   -2.77841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58029e+03    1.04493e+05    2.79547e+05   -1.71756e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19936e+04   -1.72898e+06    3.47898e+05   -1.38108e+06   -1.08094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11653e+02    9.30284e+01    3.59069e-06

           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45586e+03    1.82900e+04    1.23638e+04    1.17351e+03   -3.01763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54592e+03    1.04370e+05    2.79173e+05   -1.71656e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22017e+04   -1.72988e+06    3.48071e+05   -1.38180e+06   -1.08088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.11407e+02   -7.94000e+00    3.36099e-06

           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51202e+03    1.83486e+04    1.25235e+04    1.08598e+03   -2.84233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49880e+03    1.04634e+05    2.82007e+05   -1.72179e+04   -2.15252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21795e+04   -1.72980e+06    3.49470e+05   -1.38033e+06   -1.08090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13635e+02   -2.12696e+02    2.13850e+02    3.68307e-06

           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31963e+03    1.85706e+04    1.22501e+04    1.08342e+03   -2.90251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46261e+03    1.04224e+05    2.79105e+05   -1.71809e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21928e+04   -1.73118e+06    3.49459e+05   -1.38172e+06   -1.08087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.11784e+02   -3.09216e+00    3.73983e-06

           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52467e+03    1.84229e+04    1.25211e+04    1.13336e+03   -2.94253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45555e+03    1.03932e+05    2.80612e+05   -1.71411e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20966e+04   -1.73000e+06    3.50279e+05   -1.37972e+06   -1.08084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14362e+02   -2.10806e+02   -2.28476e+01    3.67670e-06

           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61920e+03    1.86055e+04    1.24464e+04    1.10188e+03   -2.91564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62107e+03    1.04376e+05    2.76644e+05   -1.71675e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20784e+04   -1.72982e+06    3.49761e+05   -1.38006e+06   -1.08077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13897e+02   -2.11454e+02   -2.35822e+01    3.65273e-06

           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31420e+03    1.79026e+04    1.25386e+04    1.13611e+03   -2.96971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53562e+03    1.04409e+05    2.80147e+05   -1.71515e+04   -2.15205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.73204e+06    3.47179e+05   -1.38487e+06   -1.08079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11579e+02   -2.11061e+02   -9.60561e+00    3.60103e-06

           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53080e+03    1.85975e+04    1.25215e+04    1.16878e+03   -2.95200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51824e+03    1.04668e+05    2.77630e+05   -1.71317e+04   -2.14325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21888e+04   -1.72451e+06    3.48086e+05   -1.37642e+06   -1.08070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.10576e+02   -1.48883e+01    3.52173e-06

           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25433e+03    1.83919e+04    1.25258e+04    1.14097e+03   -3.04974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55453e+03    1.04215e+05    2.80805e+05   -1.71664e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20976e+04   -1.73253e+06    3.50963e+05   -1.38157e+06   -1.08073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14976e+02   -2.11429e+02    1.20173e+02    3.71219e-06

           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30933e+03    1.82525e+04    1.24957e+04    1.16064e+03   -2.92343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43158e+03    1.04660e+05    2.78970e+05   -1.71933e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18776e+04   -1.73012e+06    3.47996e+05   -1.38213e+06   -1.08065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.12089e+02    2.96624e+01    3.60095e-06

           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42389e+03    1.80274e+04    1.22921e+04    1.07358e+03   -2.89348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57956e+03    1.03549e+05    2.79312e+05   -1.71552e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22280e+04   -1.73146e+06    3.47254e+05   -1.38421e+06   -1.08070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11647e+02   -2.11152e+02   -2.09882e-01    3.64249e-06

           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42520e+03    1.85444e+04    1.23670e+04    1.05866e+03   -3.05701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54676e+03    1.04112e+05    2.77620e+05   -1.71430e+04   -2.14544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23511e+04   -1.72761e+06    3.50606e+05   -1.37700e+06   -1.08064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14655e+02   -2.10853e+02   -1.40480e+01    3.69904e-06

           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75250e+03    1.82288e+04    1.22921e+04    1.12555e+03   -3.03079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69120e+03    1.04341e+05    2.80051e+05   -1.71305e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24490e+04   -1.72862e+06    3.48808e+05   -1.37981e+06   -1.08060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10545e+02    4.91524e+00    3.64679e-06

           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37093e+03    1.82593e+04    1.25567e+04    1.14623e+03   -2.94810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54214e+03    1.04383e+05    2.80378e+05   -1.71878e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19779e+04   -1.73178e+06    3.51018e+05   -1.38076e+06   -1.08060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15025e+02   -2.11954e+02    9.19714e+01    3.71895e-06

           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56548e+03    1.86247e+04    1.24044e+04    1.21770e+03   -2.93334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46199e+03    1.04046e+05    2.79119e+05   -1.71341e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21242e+04   -1.72877e+06    3.49886e+05   -1.37889e+06   -1.08052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.10634e+02   -4.45451e+01    3.65074e-06

           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30082e+03    1.83980e+04    1.23214e+04    1.08280e+03   -2.85165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56623e+03    1.03891e+05    2.78654e+05   -1.71154e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20879e+04   -1.73009e+06    3.48027e+05   -1.38207e+06   -1.08050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.10176e+02   -5.45754e+00    3.53818e-06

           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46531e+03    1.81647e+04    1.25085e+04    1.18049e+03   -2.91046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56443e+03    1.04204e+05    2.77126e+05   -1.72002e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19370e+04   -1.73187e+06    3.47609e+05   -1.38427e+06   -1.08045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11966e+02   -2.12261e+02   -4.38176e+01    3.68251e-06

           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35404e+03    1.80849e+04    1.25433e+04    1.12685e+03   -2.92916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52245e+03    1.04179e+05    2.78584e+05   -1.71546e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20817e+04   -1.73201e+06    3.47715e+05   -1.38430e+06   -1.08042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12061e+02   -2.11137e+02   -3.79009e+01    3.44230e-06

           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54711e+03    1.80542e+04    1.25949e+04    1.01516e+03   -2.97745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50064e+03    1.04119e+05    2.79502e+05   -1.72169e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19988e+04   -1.72990e+06    3.47875e+05   -1.38202e+06   -1.08044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12205e+02   -2.12673e+02    8.86034e+01    3.59173e-06

           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68166e+03    1.84640e+04    1.24173e+04    1.07029e+03   -2.93527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54329e+03    1.04287e+05    2.79671e+05   -1.71480e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21376e+04   -1.72959e+06    3.48168e+05   -1.38142e+06   -1.08034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10976e+02    4.13850e+00    3.46888e-06

           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64936e+03    1.80043e+04    1.25249e+04    1.16005e+03   -2.97578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55194e+03    1.04097e+05    2.81493e+05   -1.72086e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21048e+04   -1.73044e+06    3.48759e+05   -1.38168e+06   -1.08034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.12467e+02    1.01189e+02    3.71210e-06

           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60486e+03    1.83304e+04    1.24835e+04    1.00527e+03   -2.99814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46797e+03    1.04260e+05    2.81221e+05   -1.71712e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20126e+04   -1.72817e+06    3.47020e+05   -1.38115e+06   -1.08029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11437e+02   -2.11546e+02    1.12684e+02    3.64206e-06

           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47699e+03    1.81440e+04    1.24888e+04    1.14049e+03   -3.00054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37568e+03    1.03689e+05    2.81115e+05   -1.71512e+04   -2.15277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20978e+04   -1.73240e+06    3.48116e+05   -1.38428e+06   -1.08028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.11054e+02    3.28452e+01    3.73140e-06

           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58064e+03    1.82354e+04    1.24970e+04    1.07278e+03   -2.91386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46479e+03    1.03543e+05    2.79216e+05   -1.71834e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19613e+04   -1.73187e+06    3.48034e+05   -1.38383e+06   -1.08028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11846e+02   -5.81791e+01    3.46289e-06

           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46679e+03    1.85409e+04    1.26158e+04    9.94826e+02   -2.95481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56185e+03    1.04039e+05    2.80923e+05   -1.71545e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21232e+04   -1.72902e+06    3.49109e+05   -1.37991e+06   -1.08024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11136e+02    1.22703e+02    3.60510e-06

           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53240e+03    1.86804e+04    1.26788e+04    1.25090e+03   -2.98027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49683e+03    1.03948e+05    2.79933e+05   -1.71291e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.72870e+06    3.49439e+05   -1.37926e+06   -1.08024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10512e+02   -2.28640e+01    3.76641e-06

           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39431e+03    1.84831e+04    1.26458e+04    1.09149e+03   -2.91475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47053e+03    1.04022e+05    2.76819e+05   -1.71759e+04   -2.14529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20537e+04   -1.72840e+06    3.47575e+05   -1.38083e+06   -1.08017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.11662e+02   -8.65888e+01    3.58533e-06

           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62429e+03    1.84336e+04    1.24560e+04    1.04783e+03   -2.88560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44366e+03    1.03628e+05    2.78586e+05   -1.71831e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18361e+04   -1.73011e+06    3.49361e+05   -1.38075e+06   -1.08017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11839e+02   -6.81625e+01    3.64291e-06

           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54641e+03    1.78334e+04    1.25457e+04    1.09018e+03   -2.99189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65307e+03    1.04526e+05    2.80898e+05   -1.71244e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20063e+04   -1.73006e+06    3.49101e+05   -1.38096e+06   -1.08013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.10395e+02    7.13655e+01    3.57031e-06

           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60304e+03    1.85608e+04    1.23720e+04    1.07706e+03   -2.88034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50562e+03    1.04070e+05    2.77046e+05   -1.71432e+04   -2.14507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21819e+04   -1.72768e+06    3.48817e+05   -1.37886e+06   -1.08009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10858e+02   -6.50906e+01    3.76231e-06

           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41992e+03    1.81104e+04    1.24417e+04    1.07979e+03   -2.94768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.74486e+03    1.04063e+05    2.77455e+05   -1.71675e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20968e+04   -1.73087e+06    3.49418e+05   -1.38145e+06   -1.08004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.11455e+02   -9.71100e+00    3.58842e-06

           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81356e+03    1.81402e+04    1.26335e+04    1.14767e+03   -2.91296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44667e+03    1.04613e+05    2.78853e+05   -1.71570e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21558e+04   -1.72918e+06    3.48298e+05   -1.38088e+06   -1.08000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11196e+02   -6.39571e+01    3.53923e-06

           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74602e+03    1.85281e+04    1.25497e+04    1.12604e+03   -3.06236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33556e+03    1.03937e+05    2.76241e+05   -1.71182e+04   -2.14365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22011e+04   -1.72717e+06    3.50513e+05   -1.37665e+06   -1.07999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14572e+02   -2.10243e+02   -1.41958e+02    3.64324e-06

           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47861e+03    1.81921e+04    1.23575e+04    1.17902e+03   -3.08612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49871e+03    1.04004e+05    2.77154e+05   -1.71548e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19538e+04   -1.73098e+06    3.47392e+05   -1.38358e+06   -1.07996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11770e+02   -2.11143e+02   -1.57561e+02    3.71268e-06

           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46597e+03    1.87167e+04    1.25817e+04    1.09785e+03   -2.89378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61147e+03    1.03635e+05    2.78897e+05   -1.71545e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22457e+04   -1.72960e+06    3.49601e+05   -1.38000e+06   -1.07990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.11136e+02    6.34042e+01    3.68692e-06

           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72447e+03    1.77599e+04    1.23407e+04    1.16480e+03   -2.86979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41482e+03    1.04248e+05    2.79827e+05   -1.71371e+04   -2.15105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22171e+04   -1.73136e+06    3.49127e+05   -1.38224e+06   -1.07997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.10707e+02   -1.48892e+01    3.74883e-06

           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62080e+03    1.84505e+04    1.26754e+04    1.12887e+03   -2.94476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39881e+03    1.04024e+05    2.79675e+05   -1.71793e+04   -2.15039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20185e+04   -1.73052e+06    3.49140e+05   -1.38138e+06   -1.07987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11744e+02    5.94829e+01    3.65402e-06

           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35983e+03    1.77830e+04    1.24339e+04    1.13221e+03   -2.94305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55454e+03    1.04643e+05    2.82685e+05   -1.71858e+04   -2.15585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20089e+04   -1.73338e+06    3.48097e+05   -1.38529e+06   -1.07983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.11904e+02    1.81408e+02    3.62369e-06

           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59254e+03    1.87460e+04    1.26419e+04    1.11908e+03   -2.91755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55665e+03    1.03924e+05    2.76611e+05   -1.71405e+04   -2.14490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22234e+04   -1.72755e+06    3.49989e+05   -1.37756e+06   -1.07980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.10791e+02   -8.44694e+01    3.63659e-06

           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27073e+03    1.85292e+04    1.25050e+04    1.11992e+03   -3.00233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58869e+03    1.04395e+05    2.77346e+05   -1.71999e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19444e+04   -1.72895e+06    3.48759e+05   -1.38019e+06   -1.07974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.12253e+02   -1.23845e+01    3.57810e-06

           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46377e+03    1.81645e+04    1.24981e+04    1.09740e+03   -3.02418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48854e+03    1.04203e+05    2.79661e+05   -1.71437e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21510e+04   -1.72912e+06    3.46570e+05   -1.38255e+06   -1.07970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.10870e+02    4.95173e+01    3.53882e-06

           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76795e+03    1.87010e+04    1.24245e+04    1.06849e+03   -3.06334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40632e+03    1.04445e+05    2.80198e+05   -1.71743e+04   -2.15092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19739e+04   -1.73017e+06    3.49606e+05   -1.38056e+06   -1.07961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.11621e+02    5.04363e+01    3.52707e-06

           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46828e+03    1.83751e+04    1.24849e+04    1.20030e+03   -2.98530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48918e+03    1.04728e+05    2.78495e+05   -1.71702e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17975e+04   -1.72885e+06    3.47326e+05   -1.38153e+06   -1.07962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11712e+02   -2.11522e+02    5.79321e+01    3.60820e-06

           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59754e+03    1.84802e+04    1.24986e+04    1.04216e+03   -3.01660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45415e+03    1.04218e+05    2.77076e+05   -1.71363e+04   -2.14434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21383e+04   -1.72699e+06    3.50044e+05   -1.37694e+06   -1.07955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14151e+02   -2.10687e+02   -7.51220e+01    3.64013e-06

           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46985e+03    1.79769e+04    1.26489e+04    1.15572e+03   -3.01579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52249e+03    1.04553e+05    2.78713e+05   -1.71613e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22412e+04   -1.72853e+06    3.47903e+05   -1.38063e+06   -1.07954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.11303e+02    2.14278e+01    3.65487e-06

           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47067e+03    1.83064e+04    1.24287e+04    1.08957e+03   -2.93886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52619e+03    1.04171e+05    2.79291e+05   -1.71186e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20259e+04   -1.73164e+06    3.48213e+05   -1.38342e+06   -1.07948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.10253e+02   -7.34104e+01    3.78395e-06

           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66255e+03    1.82190e+04    1.25864e+04    1.17858e+03   -2.93435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46948e+03    1.04225e+05    2.82282e+05   -1.71683e+04   -2.15518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.73266e+06    3.48854e+05   -1.38381e+06   -1.07948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.11476e+02    7.32425e+01    3.53403e-06

Writing checkpoint, step 47181400 at Thu Dec 14 08:59:24 2023


           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43130e+03    1.83985e+04    1.24630e+04    1.06778e+03   -2.88884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43653e+03    1.04353e+05    2.80364e+05   -1.71582e+04   -2.15340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20175e+04   -1.73291e+06    3.48954e+05   -1.38396e+06   -1.07946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11226e+02   -6.71991e+00    3.75417e-06

           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59719e+03    1.83320e+04    1.25079e+04    1.05763e+03   -2.86479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42454e+03    1.04687e+05    2.80311e+05   -1.71488e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21759e+04   -1.72974e+06    3.49080e+05   -1.38066e+06   -1.07943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10995e+02    5.79653e+01    3.59483e-06

           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49124e+03    1.83726e+04    1.24837e+04    1.15434e+03   -2.94935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54597e+03    1.04184e+05    2.80050e+05   -1.71805e+04   -2.15079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21762e+04   -1.73046e+06    3.49075e+05   -1.38139e+06   -1.07942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.11774e+02    7.51143e+01    3.67573e-06

           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33385e+03    1.82714e+04    1.24817e+04    1.05894e+03   -3.03865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44550e+03    1.04332e+05    2.79160e+05   -1.71223e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21059e+04   -1.72929e+06    3.48431e+05   -1.38086e+06   -1.07939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.10344e+02    3.02177e+01    3.58318e-06

           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82285e+03    1.81106e+04    1.26651e+04    1.10412e+03   -2.92616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60653e+03    1.03951e+05    2.79542e+05   -1.71997e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23358e+04   -1.72799e+06    3.49020e+05   -1.37897e+06   -1.07933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.12249e+02    4.08548e+01    3.64401e-06

           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49962e+03    1.85256e+04    1.24288e+04    1.09226e+03   -2.98929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46263e+03    1.04327e+05    2.78989e+05   -1.71040e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20553e+04   -1.72968e+06    3.48267e+05   -1.38141e+06   -1.07930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.09896e+02   -9.64165e+01    3.69847e-06

           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60163e+03    1.84829e+04    1.23450e+04    1.08085e+03   -3.06035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51863e+03    1.04475e+05    2.79138e+05   -1.71592e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22827e+04   -1.72933e+06    3.49160e+05   -1.38017e+06   -1.07928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11250e+02    6.11231e+01    3.51884e-06

           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67384e+03    1.83452e+04    1.24681e+04    1.05544e+03   -3.06399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46218e+03    1.04324e+05    2.78241e+05   -1.71632e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20575e+04   -1.72859e+06    3.47668e+05   -1.38092e+06   -1.07922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12019e+02   -2.11348e+02   -2.60389e+01    3.60101e-06

           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64967e+03    1.83138e+04    1.25226e+04    1.10366e+03   -2.99112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49864e+03    1.03896e+05    2.79122e+05   -1.71598e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19839e+04   -1.72948e+06    3.49278e+05   -1.38020e+06   -1.07925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11265e+02   -5.05525e+00    3.58812e-06

           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63287e+03    1.86003e+04    1.25283e+04    1.00936e+03   -2.98603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60582e+03    1.03947e+05    2.80691e+05   -1.71639e+04   -2.14965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20613e+04   -1.72872e+06    3.50371e+05   -1.37835e+06   -1.07917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14444e+02   -2.11366e+02    1.01108e+02    3.81995e-06

           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49098e+03    1.83175e+04    1.25803e+04    1.08164e+03   -2.97808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52548e+03    1.04488e+05    2.79640e+05   -1.71628e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19659e+04   -1.73000e+06    3.49841e+05   -1.38016e+06   -1.07918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13969e+02   -2.11338e+02    3.05549e+01    3.59775e-06

           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56161e+03    1.84817e+04    1.25461e+04    1.06405e+03   -3.09195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49377e+03    1.04439e+05    2.79495e+05   -1.71282e+04   -2.14878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21293e+04   -1.72879e+06    3.49779e+05   -1.37901e+06   -1.07912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13913e+02   -2.10490e+02    8.69826e+00    3.80206e-06

           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46940e+03    1.84492e+04    1.25474e+04    1.09075e+03   -3.14767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44065e+03    1.03963e+05    2.78869e+05   -1.71576e+04   -2.14939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18934e+04   -1.73098e+06    3.49336e+05   -1.38164e+06   -1.07912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.11212e+02    2.88011e+01    3.70695e-06

           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44153e+03    1.79611e+04    1.24929e+04    1.13672e+03   -3.02227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64955e+03    1.04844e+05    2.79057e+05   -1.71408e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21403e+04   -1.73163e+06    3.49159e+05   -1.38247e+06   -1.07908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10798e+02   -2.89534e+01    3.76791e-06

           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37473e+03    1.82734e+04    1.25798e+04    1.13626e+03   -3.04580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48611e+03    1.04229e+05    2.78620e+05   -1.71376e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22768e+04   -1.73133e+06    3.48883e+05   -1.38244e+06   -1.07905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.10721e+02   -1.35993e+01    3.62402e-06

           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58383e+03    1.83488e+04    1.26703e+04    1.16822e+03   -2.88559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47690e+03    1.04480e+05    2.80037e+05   -1.71982e+04   -2.15145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21301e+04   -1.73064e+06    3.47720e+05   -1.38292e+06   -1.07900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.12210e+02    2.94005e+01    3.54341e-06

           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39974e+03    1.85196e+04    1.24485e+04    1.13733e+03   -2.92026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56211e+03    1.04420e+05    2.79245e+05   -1.71900e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20409e+04   -1.73172e+06    3.49869e+05   -1.38185e+06   -1.07898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.12008e+02    2.80035e+01    3.60843e-06

           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53045e+03    1.80464e+04    1.23506e+04    1.08639e+03   -2.94119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48848e+03    1.04285e+05    2.78079e+05   -1.71493e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20518e+04   -1.73001e+06    3.47739e+05   -1.38227e+06   -1.07898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12082e+02   -2.11006e+02   -3.11001e+01    3.68761e-06

           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75854e+03    1.81960e+04    1.24103e+04    1.05929e+03   -2.84758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59103e+03    1.04482e+05    2.77192e+05   -1.71463e+04   -2.14701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20855e+04   -1.72923e+06    3.50809e+05   -1.37842e+06   -1.07896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14837e+02   -2.10933e+02   -5.29008e+01    3.73386e-06

           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33600e+03    1.82420e+04    1.25078e+04    1.08599e+03   -2.90767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48866e+03    1.04715e+05    2.78762e+05   -1.71733e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22429e+04   -1.72946e+06    3.47572e+05   -1.38188e+06   -1.07893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11933e+02   -2.11598e+02   -2.31498e+01    3.69938e-06

           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47854e+03    1.81861e+04    1.23576e+04    1.09635e+03   -2.86618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44017e+03    1.04164e+05    2.82205e+05   -1.71875e+04   -2.15530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20667e+04   -1.73336e+06    3.48524e+05   -1.38484e+06   -1.07885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11946e+02    4.36340e+01    3.58086e-06

           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93137e+03    1.84670e+04    1.24731e+04    1.03302e+03   -2.96909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37418e+03    1.04242e+05    2.80488e+05   -1.71320e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.72836e+06    3.47360e+05   -1.38100e+06   -1.07880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11742e+02   -2.10581e+02    2.96310e+01    3.55228e-06

           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74287e+03    1.85982e+04    1.25645e+04    1.13416e+03   -2.96619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51010e+03    1.04164e+05    2.78592e+05   -1.71339e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21127e+04   -1.72880e+06    3.49183e+05   -1.37962e+06   -1.07880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10628e+02   -4.44722e+01    3.73745e-06

           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51471e+03    1.84512e+04    1.24534e+04    1.05808e+03   -2.91055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46306e+03    1.04404e+05    2.79579e+05   -1.71740e+04   -2.15134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21105e+04   -1.73139e+06    3.49357e+05   -1.38203e+06   -1.07876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11614e+02    2.41859e+01    3.65051e-06

           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34108e+03    1.79278e+04    1.22155e+04    1.11544e+03   -2.95437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61533e+03    1.04258e+05    2.78514e+05   -1.71999e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20127e+04   -1.73265e+06    3.47541e+05   -1.38511e+06   -1.07873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11904e+02   -2.12254e+02    4.24503e+01    3.78858e-06

           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66680e+03    1.82795e+04    1.25117e+04    1.11404e+03   -2.94253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48479e+03    1.04441e+05    2.81745e+05   -1.71846e+04   -2.15326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20716e+04   -1.73107e+06    3.48863e+05   -1.38221e+06   -1.07867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11877e+02    7.13587e+01    3.59377e-06

           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29003e+03    1.81428e+04    1.26443e+04    1.13964e+03   -3.00563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62110e+03    1.04412e+05    2.76685e+05   -1.71618e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21379e+04   -1.73081e+06    3.48910e+05   -1.38190e+06   -1.07868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11315e+02   -3.92478e+01    3.62673e-06

           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52587e+03    1.82681e+04    1.24326e+04    1.06860e+03   -2.97545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45251e+03    1.04796e+05    2.76910e+05   -1.71474e+04   -2.14634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22055e+04   -1.72880e+06    3.48746e+05   -1.38006e+06   -1.07863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10961e+02   -1.03178e+02    3.44855e-06

           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41051e+03    1.80024e+04    1.23482e+04    1.00191e+03   -2.86517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60296e+03    1.04773e+05    2.80035e+05   -1.71391e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20116e+04   -1.73094e+06    3.47904e+05   -1.38303e+06   -1.07860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.10756e+02    3.07568e+01    3.67717e-06

           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57841e+03    1.85217e+04    1.26050e+04    1.08695e+03   -3.03038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57028e+03    1.04627e+05    2.78774e+05   -1.71440e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20765e+04   -1.72830e+06    3.48685e+05   -1.37961e+06   -1.07852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.10878e+02   -2.31801e+01    3.46984e-06

           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28714e+03    1.84463e+04    1.24823e+04    1.07412e+03   -2.92653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46392e+03    1.04383e+05    2.77413e+05   -1.71153e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21740e+04   -1.72979e+06    3.47836e+05   -1.38195e+06   -1.07853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.10172e+02   -1.08603e+02    3.62287e-06

           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54106e+03    1.82845e+04    1.23232e+04    1.02155e+03   -2.97446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52072e+03    1.04566e+05    2.80241e+05   -1.71538e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21868e+04   -1.72913e+06    3.50155e+05   -1.37898e+06   -1.07850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14250e+02   -2.11117e+02    6.98091e+01    3.63232e-06

           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29967e+03    1.82635e+04    1.26340e+04    1.10858e+03   -2.92732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53132e+03    1.04667e+05    2.79331e+05   -1.71959e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19003e+04   -1.72962e+06    3.47751e+05   -1.38187e+06   -1.07846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12093e+02   -2.12155e+02    8.39270e+01    3.65372e-06

           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53936e+03    1.87696e+04    1.25592e+04    1.15150e+03   -2.93612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39880e+03    1.04506e+05    2.76818e+05   -1.71473e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21119e+04   -1.73006e+06    3.49790e+05   -1.38027e+06   -1.07842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13923e+02   -2.10959e+02   -1.23881e+02    3.73180e-06

           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32795e+03    1.85063e+04    1.24225e+04    9.98101e+02   -3.07650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52483e+03    1.04902e+05    2.81292e+05   -1.71812e+04   -2.15157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21661e+04   -1.72968e+06    3.48549e+05   -1.38113e+06   -1.07839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11791e+02    1.07475e+02    3.68250e-06

           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56469e+03    1.82112e+04    1.24647e+04    1.14608e+03   -2.99741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44620e+03    1.04782e+05    2.78104e+05   -1.71429e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21959e+04   -1.72906e+06    3.48864e+05   -1.38020e+06   -1.07836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.10849e+02   -5.46328e+01    3.52369e-06

           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59524e+03    1.83466e+04    1.25958e+04    1.17098e+03   -2.94153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46768e+03    1.04478e+05    2.79576e+05   -1.71301e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23000e+04   -1.72852e+06    3.49823e+05   -1.37870e+06   -1.07833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.10535e+02   -6.47630e+01    3.54183e-06

           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57722e+03    1.82299e+04    1.24539e+04    1.06377e+03   -2.95626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48810e+03    1.04693e+05    2.78487e+05   -1.71567e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21013e+04   -1.73020e+06    3.50708e+05   -1.37949e+06   -1.07832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14747e+02   -2.11190e+02   -2.01078e+01    3.73083e-06

           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77391e+03    1.84772e+04    1.21674e+04    1.02514e+03   -2.83032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35748e+03    1.04613e+05    2.82811e+05   -1.71692e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20798e+04   -1.72999e+06    3.50368e+05   -1.37963e+06   -1.07828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14441e+02   -2.11497e+02    1.03866e+02    3.72153e-06

           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50515e+03    1.83127e+04    1.24876e+04    1.14369e+03   -3.03327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54786e+03    1.04555e+05    2.79375e+05   -1.71870e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20688e+04   -1.73040e+06    3.48416e+05   -1.38199e+06   -1.07824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.11935e+02   -4.77724e+00    3.71953e-06

           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54810e+03    1.83231e+04    1.25378e+04    1.16148e+03   -2.94431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44100e+03    1.04585e+05    2.77996e+05   -1.71560e+04   -2.14442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21163e+04   -1.72581e+06    3.47076e+05   -1.37873e+06   -1.07819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11488e+02   -2.11172e+02    5.65705e+01    3.59459e-06

           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55889e+03    1.82516e+04    1.23724e+04    1.13909e+03   -2.88677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44751e+03    1.04640e+05    2.79137e+05   -1.71847e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19866e+04   -1.72979e+06    3.47632e+05   -1.38216e+06   -1.07816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11986e+02   -2.11878e+02    1.39644e+01    3.78991e-06

           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52658e+03    1.85419e+04    1.23513e+04    1.09395e+03   -2.87759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43993e+03    1.04621e+05    2.76525e+05   -1.71651e+04   -2.14549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20879e+04   -1.72834e+06    3.50461e+05   -1.37788e+06   -1.07813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14525e+02   -2.11396e+02   -1.03850e+02    3.66012e-06

           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69624e+03    1.82190e+04    1.21440e+04    1.13291e+03   -2.97097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44204e+03    1.05101e+05    2.80561e+05   -1.71705e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22160e+04   -1.73105e+06    3.48029e+05   -1.38303e+06   -1.07807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.11529e+02    2.20565e+01    3.52450e-06

           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57179e+03    1.78943e+04    1.24630e+04    1.11508e+03   -3.04027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47074e+03    1.04759e+05    2.80340e+05   -1.72106e+04   -2.15456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20306e+04   -1.73417e+06    3.48744e+05   -1.38543e+06   -1.07812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.12517e+02    2.32900e+01    3.65338e-06

           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62807e+03    1.83924e+04    1.25133e+04    1.13599e+03   -3.08332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53356e+03    1.04880e+05    2.78524e+05   -1.71357e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21585e+04   -1.72787e+06    3.47594e+05   -1.38027e+06   -1.07802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.10674e+02   -7.22247e+00    3.72093e-06

           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55922e+03    1.81731e+04    1.25827e+04    1.01808e+03   -3.00503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42265e+03    1.04778e+05    2.79811e+05   -1.71655e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19816e+04   -1.72762e+06    3.48725e+05   -1.37890e+06   -1.07802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.11405e+02    2.70359e+01    3.72288e-06

           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65863e+03    1.84058e+04    1.23058e+04    1.09866e+03   -3.00079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39037e+03    1.04815e+05    2.80322e+05   -1.71367e+04   -2.14886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21983e+04   -1.72780e+06    3.49979e+05   -1.37782e+06   -1.07801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14093e+02   -2.10698e+02    4.08064e+01    3.74346e-06

           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46087e+03    1.81610e+04    1.24640e+04    1.10548e+03   -2.95549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61857e+03    1.04549e+05    2.78539e+05   -1.71361e+04   -2.14711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22182e+04   -1.72809e+06    3.48391e+05   -1.37969e+06   -1.07798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10683e+02    3.34020e+00    3.65809e-06

           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52132e+03    1.82012e+04    1.24812e+04    1.07786e+03   -2.98578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52356e+03    1.04573e+05    2.77577e+05   -1.71832e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20094e+04   -1.72898e+06    3.48807e+05   -1.38017e+06   -1.07795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11841e+02    6.49446e+01    3.57726e-06

           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40976e+03    1.80519e+04    1.24766e+04    1.14900e+03   -2.89374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52569e+03    1.05322e+05    2.78631e+05   -1.71287e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22686e+04   -1.72887e+06    3.49521e+05   -1.37935e+06   -1.07791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.10502e+02   -5.06054e+01    3.70394e-06

           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29852e+03    1.79346e+04    1.24987e+04    1.10905e+03   -2.99995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61621e+03    1.05091e+05    2.78620e+05   -1.71526e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22060e+04   -1.72927e+06    3.49384e+05   -1.37988e+06   -1.07788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11087e+02   -1.12222e-01    3.62150e-06

           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53024e+03    1.82573e+04    1.24399e+04    1.14224e+03   -2.99710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48434e+03    1.04473e+05    2.77088e+05   -1.71708e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20362e+04   -1.73087e+06    3.47838e+05   -1.38303e+06   -1.07782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12171e+02   -2.11537e+02   -1.06732e+02    3.63281e-06

           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76537e+03    1.85163e+04    1.25579e+04    1.08652e+03   -2.89958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52617e+03    1.04613e+05    2.79248e+05   -1.71873e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20107e+04   -1.72997e+06    3.49955e+05   -1.38002e+06   -1.07775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.11942e+02    2.63194e+01    3.82638e-06

           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65606e+03    1.84462e+04    1.24421e+04    1.20090e+03   -2.92722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45321e+03    1.04373e+05    2.78659e+05   -1.71265e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22411e+04   -1.73110e+06    3.49595e+05   -1.38150e+06   -1.07776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13748e+02   -2.10447e+02   -6.93767e+01    3.64593e-06

           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24839e+03    1.81571e+04    1.24250e+04    9.99835e+02   -2.94591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52467e+03    1.04292e+05    2.76811e+05   -1.71464e+04   -2.14550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21358e+04   -1.72900e+06    3.48422e+05   -1.38058e+06   -1.07776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.10937e+02   -2.85443e+01    3.53656e-06

           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39117e+03    1.85002e+04    1.24477e+04    1.09107e+03   -2.86632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54658e+03    1.04461e+05    2.80216e+05   -1.71166e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20302e+04   -1.72656e+06    3.49261e+05   -1.37730e+06   -1.07771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.10204e+02    2.88076e+01    3.58090e-06

           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61698e+03    1.86578e+04    1.23956e+04    1.05855e+03   -2.99305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41431e+03    1.04304e+05    2.79132e+05   -1.71810e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22290e+04   -1.73079e+06    3.49525e+05   -1.38126e+06   -1.07763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11787e+02   -4.67084e+01    3.70329e-06

           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70196e+03    1.80601e+04    1.23984e+04    1.03423e+03   -2.90618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48726e+03    1.04093e+05    2.77412e+05   -1.71990e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21174e+04   -1.73092e+06    3.48145e+05   -1.38277e+06   -1.07761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.12231e+02   -7.77598e+01    3.75072e-06

           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41708e+03    1.82557e+04    1.25638e+04    1.09567e+03   -2.96609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49833e+03    1.04059e+05    2.78889e+05   -1.71756e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22436e+04   -1.72940e+06    3.48630e+05   -1.38077e+06   -1.07761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11655e+02    3.42268e+01    3.57290e-06

           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74520e+03    1.84448e+04    1.25571e+04    1.06751e+03   -3.02858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49081e+03    1.04174e+05    2.78992e+05   -1.71333e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21778e+04   -1.72837e+06    3.49291e+05   -1.37908e+06   -1.07751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10614e+02   -9.59364e+01    3.55405e-06

           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46073e+03    1.83585e+04    1.22844e+04    1.02200e+03   -2.96659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64053e+03    1.04441e+05    2.79072e+05   -1.71763e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18360e+04   -1.73269e+06    3.49351e+05   -1.38334e+06   -1.07752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.11673e+02    1.48393e+01    3.66444e-06

           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60212e+03    1.83062e+04    1.25470e+04    1.07062e+03   -2.94962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49493e+03    1.04404e+05    2.80811e+05   -1.71001e+04   -2.14976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23006e+04   -1.72827e+06    3.48534e+05   -1.37974e+06   -1.07745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.09801e+02    4.51446e+01    3.63643e-06

           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41641e+03    1.85896e+04    1.23137e+04    1.04608e+03   -2.94046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60275e+03    1.04918e+05    2.80456e+05   -1.72036e+04   -2.15226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21133e+04   -1.73095e+06    3.51298e+05   -1.37965e+06   -1.07745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15276e+02   -2.12343e+02    1.24112e+02    3.72708e-06

           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65265e+03    1.85519e+04    1.24173e+04    1.06720e+03   -2.93530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50369e+03    1.03927e+05    2.78519e+05   -1.71221e+04   -2.14452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22434e+04   -1.72570e+06    3.47847e+05   -1.37785e+06   -1.07738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12179e+02   -2.10339e+02    1.92570e+01    3.78506e-06

           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45961e+03    1.81767e+04    1.24902e+04    1.13304e+03   -2.95463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54682e+03    1.04607e+05    2.79559e+05   -1.71410e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20977e+04   -1.72907e+06    3.48428e+05   -1.38064e+06   -1.07739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10802e+02   -1.07206e+01    3.68866e-06

           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47575e+03    1.78911e+04    1.25904e+04    1.15600e+03   -2.91843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54509e+03    1.04640e+05    2.78876e+05   -1.71757e+04   -2.14927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19497e+04   -1.73024e+06    3.49168e+05   -1.38108e+06   -1.07740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.11658e+02    5.87438e+01    3.64240e-06

           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39368e+03    1.80181e+04    1.25346e+04    1.11546e+03   -2.86000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46479e+03    1.04516e+05    2.81224e+05   -1.71872e+04   -2.15507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21955e+04   -1.73365e+06    3.47566e+05   -1.38609e+06   -1.07733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11927e+02   -2.11939e+02    6.30693e+01    3.50130e-06

           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52851e+03    1.86077e+04    1.25655e+04    1.07278e+03   -2.94578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48388e+03    1.03918e+05    2.79028e+05   -1.71308e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22253e+04   -1.72998e+06    3.48050e+05   -1.38193e+06   -1.07731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.10552e+02   -4.46732e+00    3.66218e-06

           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63728e+03    1.81593e+04    1.26433e+04    1.13561e+03   -2.92361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44221e+03    1.04965e+05    2.76353e+05   -1.71545e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19971e+04   -1.73000e+06    3.49890e+05   -1.38011e+06   -1.07728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.11134e+02   -1.84308e+02    3.64692e-06

           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45509e+03    1.86308e+04    1.25143e+04    1.05580e+03   -2.95640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49740e+03    1.04097e+05    2.80036e+05   -1.71262e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.72929e+06    3.50092e+05   -1.37920e+06   -1.07724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14194e+02   -2.10441e+02    1.13735e+01    3.65272e-06

           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38523e+03    1.81420e+04    1.26839e+04    1.02961e+03   -3.03304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62912e+03    1.04852e+05    2.79216e+05   -1.71631e+04   -2.14979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21634e+04   -1.72988e+06    3.46998e+05   -1.38288e+06   -1.07720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11417e+02   -2.11346e+02    3.27371e+01    3.65659e-06

           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70379e+03    1.84530e+04    1.25091e+04    1.01814e+03   -2.99643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50851e+03    1.04258e+05    2.78008e+05   -1.71755e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21343e+04   -1.72879e+06    3.50201e+05   -1.37859e+06   -1.07719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14292e+02   -2.11652e+02   -1.02493e+01    3.72092e-06

           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40114e+03    1.82413e+04    1.26545e+04    1.10923e+03   -2.88462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42894e+03    1.04070e+05    2.80088e+05   -1.71641e+04   -2.15194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19904e+04   -1.73200e+06    3.48650e+05   -1.38335e+06   -1.07719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11371e+02   -4.17822e+01    3.69422e-06

           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50803e+03    1.85438e+04    1.24868e+04    1.18850e+03   -2.99297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56960e+03    1.04235e+05    2.79602e+05   -1.71889e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21522e+04   -1.73083e+06    3.47406e+05   -1.38342e+06   -1.07712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11783e+02   -2.11981e+02    5.85809e+01    3.70014e-06

           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58623e+03    1.85728e+04    1.25200e+04    1.10315e+03   -2.98844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55787e+03    1.04394e+05    2.79494e+05   -1.71937e+04   -2.15101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19889e+04   -1.73097e+06    3.48981e+05   -1.38199e+06   -1.07708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.12100e+02    4.98351e+01    3.32970e-06

           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25109e+03    1.85482e+04    1.24734e+04    1.08072e+03   -2.99391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53748e+03    1.04331e+05    2.79715e+05   -1.71698e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19469e+04   -1.73159e+06    3.49622e+05   -1.38197e+06   -1.07708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.11512e+02    1.03234e+01    3.53894e-06

           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57341e+03    1.82539e+04    1.26060e+04    1.04151e+03   -3.02696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43067e+03    1.04569e+05    2.82117e+05   -1.71021e+04   -2.15351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19408e+04   -1.73111e+06    3.49413e+05   -1.38170e+06   -1.07702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.09848e+02    2.12656e+01    3.65304e-06

           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59997e+03    1.77870e+04    1.27918e+04    1.04200e+03   -2.98934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46179e+03    1.04752e+05    2.80564e+05   -1.71374e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21901e+04   -1.73034e+06    3.48832e+05   -1.38151e+06   -1.07701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.10714e+02    4.91825e+01    3.63248e-06

           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58649e+03    1.85327e+04    1.25224e+04    1.10233e+03   -3.07621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52359e+03    1.04279e+05    2.80619e+05   -1.71667e+04   -2.15345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21233e+04   -1.73240e+06    3.48932e+05   -1.38347e+06   -1.07695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11435e+02    4.55705e+01    3.57063e-06

           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40842e+03    1.83504e+04    1.24195e+04    1.09491e+03   -2.97689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53872e+03    1.04738e+05    2.80077e+05   -1.71500e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20691e+04   -1.72935e+06    3.49183e+05   -1.38016e+06   -1.07687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11025e+02    1.16852e+02    3.59644e-06

           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57284e+03    1.83351e+04    1.23633e+04    1.10290e+03   -2.90840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49597e+03    1.04212e+05    2.78613e+05   -1.71623e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21095e+04   -1.72932e+06    3.47667e+05   -1.38165e+06   -1.07685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12017e+02   -2.11327e+02   -2.46146e+01    3.61115e-06

           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76540e+03    1.87387e+04    1.24323e+04    1.09204e+03   -2.84953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47288e+03    1.03906e+05    2.77949e+05   -1.71614e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22240e+04   -1.72884e+06    3.49159e+05   -1.37968e+06   -1.07677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.11305e+02   -3.58654e+01    3.63181e-06

           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49072e+03    1.86331e+04    1.24666e+04    1.05119e+03   -2.96332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59379e+03    1.03900e+05    2.80803e+05   -1.71374e+04   -2.15184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21225e+04   -1.73088e+06    3.48142e+05   -1.38274e+06   -1.07677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.10714e+02    6.23200e+00    3.48121e-06

           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45854e+03    1.81580e+04    1.26540e+04    1.12684e+03   -2.91577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60323e+03    1.03977e+05    2.77982e+05   -1.71215e+04   -2.14687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21827e+04   -1.72876e+06    3.47586e+05   -1.38117e+06   -1.07676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11945e+02   -2.10323e+02   -4.17375e+01    3.56423e-06

           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42172e+03    1.86785e+04    1.23382e+04    1.15460e+03   -2.97049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49657e+03    1.04477e+05    2.78471e+05   -1.71944e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20231e+04   -1.73128e+06    3.48974e+05   -1.38231e+06   -1.07672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.12117e+02   -2.59886e+01    3.51290e-06

           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79568e+03    1.83789e+04    1.25107e+04    1.08847e+03   -2.95974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58964e+03    1.04013e+05    2.77095e+05   -1.71258e+04   -2.14593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20164e+04   -1.72853e+06    3.49458e+05   -1.37907e+06   -1.07676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.10431e+02   -1.52710e+02    3.59508e-06

           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63591e+03    1.81621e+04    1.25581e+04    1.13074e+03   -2.95433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55226e+03    1.04179e+05    2.78650e+05   -1.71427e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21102e+04   -1.73066e+06    3.47333e+05   -1.38333e+06   -1.07669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11717e+02   -2.10845e+02   -8.53604e+01    3.63756e-06

           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61265e+03    1.82770e+04    1.25378e+04    1.03513e+03   -2.84768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46579e+03    1.04011e+05    2.79983e+05   -1.71956e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20023e+04   -1.73060e+06    3.50150e+05   -1.38045e+06   -1.07670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14246e+02   -2.12147e+02    3.97830e+01    3.54754e-06

           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49780e+03    1.83478e+04    1.27317e+04    1.13117e+03   -2.98758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51672e+03    1.04039e+05    2.80676e+05   -1.71817e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19499e+04   -1.72928e+06    3.49410e+05   -1.37987e+06   -1.07665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.11804e+02    4.95481e+01    3.49993e-06

           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53272e+03    1.81321e+04    1.26541e+04    1.06859e+03   -2.98618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56651e+03    1.04087e+05    2.78509e+05   -1.71613e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23132e+04   -1.73154e+06    3.48606e+05   -1.38294e+06   -1.07664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11303e+02   -3.18045e+01    3.58155e-06

           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47425e+03    1.84107e+04    1.25058e+04    1.08129e+03   -2.99630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43665e+03    1.03558e+05    2.75317e+05   -1.71360e+04   -2.14420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20885e+04   -1.72946e+06    3.46991e+05   -1.38246e+06   -1.07659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11411e+02   -2.10679e+02   -1.86919e+02    3.64919e-06

           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45881e+03    1.79780e+04    1.24343e+04    9.12212e+02   -3.00318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50944e+03    1.04122e+05    2.77014e+05   -1.71271e+04   -2.14675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20726e+04   -1.73038e+06    3.47532e+05   -1.38285e+06   -1.07660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11896e+02   -2.10462e+02   -1.27345e+02    3.67095e-06

           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46315e+03    1.81985e+04    1.24801e+04    1.16750e+03   -2.86054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60171e+03    1.04295e+05    2.77985e+05   -1.71523e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22482e+04   -1.72897e+06    3.50554e+05   -1.37842e+06   -1.07651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14608e+02   -2.11081e+02   -1.81702e+01    3.64095e-06

           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67899e+03    1.81985e+04    1.25500e+04    1.11394e+03   -2.93030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53213e+03    1.03822e+05    2.78178e+05   -1.71522e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21623e+04   -1.72810e+06    3.50894e+05   -1.37721e+06   -1.07653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14914e+02   -2.11080e+02    2.81685e+01    3.49457e-06

           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57544e+03    1.84158e+04    1.25813e+04    1.06281e+03   -2.95844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53017e+03    1.03836e+05    2.79673e+05   -1.71703e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20327e+04   -1.72985e+06    3.50006e+05   -1.37985e+06   -1.07647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14116e+02   -2.11523e+02    1.32532e+01    3.52268e-06

           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74396e+03    1.82331e+04    1.25210e+04    1.10710e+03   -3.02536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50789e+03    1.04269e+05    2.75543e+05   -1.71482e+04   -2.14249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22760e+04   -1.72646e+06    3.48045e+05   -1.37842e+06   -1.07645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.10980e+02   -1.11803e+02    3.59484e-06

           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50962e+03    1.84924e+04    1.27511e+04    1.14473e+03   -2.88216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46158e+03    1.04219e+05    2.78813e+05   -1.71614e+04   -2.14898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20504e+04   -1.72958e+06    3.48009e+05   -1.38157e+06   -1.07638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.11305e+02   -5.24743e+00    3.64595e-06

           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63196e+03    1.82644e+04    1.25211e+04    1.16824e+03   -3.00817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46874e+03    1.04047e+05    2.78600e+05   -1.71234e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21585e+04   -1.72752e+06    3.49587e+05   -1.37793e+06   -1.07641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.10370e+02   -2.71547e+01    3.59141e-06

           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73506e+03    1.82412e+04    1.24921e+04    1.07423e+03   -2.94224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49699e+03    1.04044e+05    2.76362e+05   -1.71359e+04   -2.14455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21188e+04   -1.72806e+06    3.48613e+05   -1.37945e+06   -1.07631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10677e+02   -1.12540e+02    3.69374e-06

           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62212e+03    1.81342e+04    1.24786e+04    1.08868e+03   -2.98950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36822e+03    1.04049e+05    2.79412e+05   -1.71759e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18943e+04   -1.73157e+06    3.48495e+05   -1.38308e+06   -1.07634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.11662e+02   -8.01209e+01    3.67723e-06

           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55552e+03    1.83416e+04    1.23904e+04    9.63817e+02   -2.88266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50149e+03    1.04022e+05    2.77855e+05   -1.71616e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19777e+04   -1.72866e+06    3.50232e+05   -1.37843e+06   -1.07630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14319e+02   -2.11311e+02   -9.04242e+01    3.69615e-06

           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38698e+03    1.83487e+04    1.25853e+04    1.18384e+03   -3.03766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60376e+03    1.04219e+05    2.80097e+05   -1.72255e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.72973e+06    3.50045e+05   -1.37968e+06   -1.07629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14152e+02   -2.12886e+02    1.36803e+02    3.54362e-06

           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67070e+03    1.81723e+04    1.23750e+04    1.01395e+03   -2.87058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61022e+03    1.04323e+05    2.79826e+05   -1.71491e+04   -2.14947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20662e+04   -1.72943e+06    3.46225e+05   -1.38321e+06   -1.07617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10723e+02   -2.11003e+02    5.83832e+01    3.74716e-06

           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47316e+03    1.80362e+04    1.23502e+04    1.08392e+03   -2.96376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43921e+03    1.04165e+05    2.81401e+05   -1.71402e+04   -2.15275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19946e+04   -1.73192e+06    3.48470e+05   -1.38345e+06   -1.07621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10784e+02    7.65086e+01    3.74435e-06

           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63881e+03    1.81312e+04    1.25150e+04    1.12524e+03   -2.92548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56043e+03    1.03971e+05    2.79666e+05   -1.71539e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21982e+04   -1.72876e+06    3.47898e+05   -1.38086e+06   -1.07618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11120e+02    6.16171e+01    3.57795e-06

           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52923e+03    1.83145e+04    1.24795e+04    1.06655e+03   -2.96455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59966e+03    1.03473e+05    2.79068e+05   -1.71466e+04   -2.14678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22349e+04   -1.72813e+06    3.49251e+05   -1.37888e+06   -1.07614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.10941e+02    6.71339e+01    3.53088e-06

           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52399e+03    1.82679e+04    1.26007e+04    1.03044e+03   -2.96550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60461e+03    1.03991e+05    2.77584e+05   -1.71511e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21788e+04   -1.72822e+06    3.46528e+05   -1.38170e+06   -1.07608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10995e+02   -2.11052e+02   -6.59623e+01    3.58784e-06

           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61521e+03    1.82898e+04    1.24823e+04    1.15302e+03   -2.92091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50848e+03    1.04065e+05    2.77068e+05   -1.71755e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19272e+04   -1.72998e+06    3.48708e+05   -1.38128e+06   -1.07607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11652e+02   -1.10489e+02    3.53962e-06

           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63448e+03    1.84708e+04    1.22784e+04    1.15420e+03   -2.93350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37899e+03    1.04568e+05    2.78498e+05   -1.71410e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21159e+04   -1.72931e+06    3.49811e+05   -1.37950e+06   -1.07604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.10804e+02   -6.39378e+01    3.56194e-06

           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75788e+03    1.83550e+04    1.24245e+04    1.04935e+03   -2.83875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49277e+03    1.03663e+05    2.78609e+05   -1.72104e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19545e+04   -1.73128e+06    3.48264e+05   -1.38302e+06   -1.07604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.12512e+02   -1.64829e+01    3.63806e-06

           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50487e+03    1.81454e+04    1.24764e+04    1.07952e+03   -2.93304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53944e+03    1.04014e+05    2.80820e+05   -1.71545e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21133e+04   -1.73011e+06    3.46547e+05   -1.38356e+06   -1.07596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.11135e+02    1.50004e+02    3.82397e-06

           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50640e+03    1.81914e+04    1.24362e+04    1.10003e+03   -2.98051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60308e+03    1.04034e+05    2.77975e+05   -1.71547e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21146e+04   -1.72940e+06    3.48389e+05   -1.38102e+06   -1.07596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11141e+02   -4.99697e+00    3.70281e-06

           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53527e+03    1.82697e+04    1.25038e+04    1.01448e+03   -2.92340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44276e+03    1.03799e+05    2.78950e+05   -1.71052e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22416e+04   -1.72827e+06    3.47445e+05   -1.38082e+06   -1.07589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11819e+02   -2.09924e+02   -5.78034e+01    3.61079e-06

           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74274e+03    1.84266e+04    1.26459e+04    1.03862e+03   -2.94318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61837e+03    1.03911e+05    2.79145e+05   -1.71873e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20657e+04   -1.73089e+06    3.49253e+05   -1.38163e+06   -1.07582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11942e+02    5.21145e+01    3.52369e-06

           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38231e+03    1.78668e+04    1.26268e+04    1.15183e+03   -2.97503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52916e+03    1.04651e+05    2.76744e+05   -1.71892e+04   -2.14643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22347e+04   -1.72941e+06    3.48109e+05   -1.38130e+06   -1.07584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11988e+02   -2.99713e+01    3.58537e-06

           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55436e+03    1.86767e+04    1.22668e+04    1.08997e+03   -2.88911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56586e+03    1.04211e+05    2.77970e+05   -1.71481e+04   -2.14625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23601e+04   -1.72760e+06    3.48180e+05   -1.37942e+06   -1.07580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.10979e+02    2.74094e+01    3.63189e-06

           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65617e+03    1.86535e+04    1.24685e+04    1.14583e+03   -2.99951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41541e+03    1.03996e+05    2.79354e+05   -1.72119e+04   -2.14838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19793e+04   -1.72892e+06    3.49376e+05   -1.37955e+06   -1.07576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.12548e+02    1.85829e+01    3.66190e-06

           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56947e+03    1.81194e+04    1.23628e+04    1.08960e+03   -2.81541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32717e+03    1.04440e+05    2.79991e+05   -1.71899e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21832e+04   -1.73145e+06    3.48126e+05   -1.38332e+06   -1.07575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.12008e+02   -2.14945e+01    3.57047e-06

           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53914e+03    1.85280e+04    1.24235e+04    1.07286e+03   -2.88767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45360e+03    1.04152e+05    2.81009e+05   -1.72125e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20022e+04   -1.72963e+06    3.49282e+05   -1.38035e+06   -1.07568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.12565e+02    7.70343e+01    3.68344e-06

           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74210e+03    1.80058e+04    1.23819e+04    1.08697e+03   -2.85028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48328e+03    1.04463e+05    2.81887e+05   -1.71544e+04   -2.15258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22485e+04   -1.73029e+06    3.49006e+05   -1.38128e+06   -1.07566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11133e+02    8.10573e+01    3.51860e-06

           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32349e+03    1.84369e+04    1.24431e+04    1.01904e+03   -2.97286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34752e+03    1.04089e+05    2.77497e+05   -1.71929e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21378e+04   -1.73272e+06    3.47888e+05   -1.38484e+06   -1.07566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.12079e+02   -1.51595e+02    3.70102e-06

           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90572e+03    1.83571e+04    1.23729e+04    1.05995e+03   -2.95953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53547e+03    1.03989e+05    2.78713e+05   -1.71604e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20880e+04   -1.72991e+06    3.49350e+05   -1.38056e+06   -1.07561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13528e+02   -2.11280e+02   -1.51955e+01    3.59847e-06

           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37089e+03    1.86464e+04    1.25749e+04    1.18514e+03   -2.90707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57979e+03    1.03781e+05    2.78796e+05   -1.71615e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20243e+04   -1.72864e+06    3.49349e+05   -1.37929e+06   -1.07560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11306e+02    3.77971e+01    3.68526e-06

           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38232e+03    1.85996e+04    1.25286e+04    1.06698e+03   -3.00299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47756e+03    1.03356e+05    2.77065e+05   -1.71709e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20880e+04   -1.72951e+06    3.49372e+05   -1.38014e+06   -1.07563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.11538e+02   -6.76910e+01    3.71917e-06

           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40098e+03    1.82212e+04    1.25844e+04    1.18301e+03   -2.99010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64506e+03    1.04157e+05    2.78100e+05   -1.71646e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20730e+04   -1.72939e+06    3.50292e+05   -1.37910e+06   -1.07556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14374e+02   -2.11384e+02   -5.15382e+01    3.80623e-06

           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51215e+03    1.80504e+04    1.23799e+04    1.01446e+03   -3.00546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47980e+03    1.04230e+05    2.80404e+05   -1.72348e+04   -2.15335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.73349e+06    3.48426e+05   -1.38507e+06   -1.07552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.13114e+02    6.76288e+01    3.57780e-06

           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63892e+03    1.81353e+04    1.23958e+04    1.07597e+03   -2.94214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45081e+03    1.04004e+05    2.78821e+05   -1.71532e+04   -2.14969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.73114e+06    3.48708e+05   -1.38243e+06   -1.07547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11102e+02   -2.90877e+01    3.66344e-06

           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51612e+03    1.84334e+04    1.24195e+04    1.10172e+03   -2.92265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46726e+03    1.03751e+05    2.78308e+05   -1.71129e+04   -2.14780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20288e+04   -1.72981e+06    3.47555e+05   -1.38225e+06   -1.07542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11917e+02   -2.10115e+02   -4.75918e+01    3.60795e-06

           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61820e+03    1.84971e+04    1.23897e+04    1.20276e+03   -2.96632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43992e+03    1.03990e+05    2.77577e+05   -1.71911e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23842e+04   -1.72880e+06    3.49638e+05   -1.37916e+06   -1.07540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.12036e+02   -2.63704e+01    3.80789e-06

           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57866e+03    1.84109e+04    1.24911e+04    1.08854e+03   -2.95480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43271e+03    1.04128e+05    2.82196e+05   -1.71565e+04   -2.14984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21893e+04   -1.72744e+06    3.50177e+05   -1.37726e+06   -1.07539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14270e+02   -2.11186e+02    1.50363e+02    3.84405e-06

           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54691e+03    1.80229e+04    1.24125e+04    1.09934e+03   -2.98380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46912e+03    1.04251e+05    2.81993e+05   -1.71663e+04   -2.15304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21020e+04   -1.73129e+06    3.47357e+05   -1.38394e+06   -1.07534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.11425e+02    5.85547e+01    3.56169e-06

           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52418e+03    1.81439e+04    1.23351e+04    1.04396e+03   -2.95920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53857e+03    1.04510e+05    2.77720e+05   -1.71776e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20398e+04   -1.73065e+06    3.48529e+05   -1.38212e+06   -1.07530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11703e+02   -7.36774e+01    3.62641e-06

           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83800e+03    1.84009e+04    1.27178e+04    1.13348e+03   -3.01695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48752e+03    1.04534e+05    2.79458e+05   -1.71842e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21022e+04   -1.72928e+06    3.48531e+05   -1.38075e+06   -1.07530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.11867e+02    7.97798e+01    3.71246e-06

Writing checkpoint, step 47854100 at Thu Dec 14 09:14:24 2023


           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43677e+03    1.83229e+04    1.23592e+04    1.08880e+03   -2.97510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50363e+03    1.04635e+05    2.78417e+05   -1.71485e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21876e+04   -1.72912e+06    3.49494e+05   -1.37963e+06   -1.07526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13657e+02   -2.10987e+02    1.53456e+01    3.79733e-06

           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37936e+03    1.82758e+04    1.24747e+04    1.15606e+03   -3.01212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49225e+03    1.04418e+05    2.79952e+05   -1.71342e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22167e+04   -1.72808e+06    3.49172e+05   -1.37891e+06   -1.07524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10637e+02    2.12944e+01    3.68205e-06

           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53406e+03    1.83763e+04    1.23845e+04    1.06718e+03   -2.97850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43349e+03    1.03797e+05    2.79541e+05   -1.71388e+04   -2.14945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21718e+04   -1.73026e+06    3.49155e+05   -1.38110e+06   -1.07523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.10749e+02    1.35592e+01    3.75666e-06

           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69277e+03    1.85087e+04    1.25564e+04    1.08168e+03   -2.96448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53486e+03    1.04292e+05    2.78412e+05   -1.71400e+04   -2.14578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21665e+04   -1.72664e+06    3.49852e+05   -1.37679e+06   -1.07518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13979e+02   -2.10778e+02   -1.18359e+00    3.60479e-06

           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40518e+03    1.83013e+04    1.22688e+04    1.02262e+03   -2.86192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51547e+03    1.04265e+05    2.80407e+05   -1.71685e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21154e+04   -1.73168e+06    3.47558e+05   -1.38412e+06   -1.07512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11920e+02   -2.11480e+02    2.31124e+01    3.62079e-06

           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59801e+03    1.84267e+04    1.23270e+04    1.06321e+03   -2.85794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43532e+03    1.04428e+05    2.81882e+05   -1.71652e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20264e+04   -1.72883e+06    3.47538e+05   -1.38129e+06   -1.07506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11902e+02   -2.11399e+02    1.66740e+02    3.76082e-06

           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44745e+03    1.81388e+04    1.25817e+04    1.02542e+03   -2.99759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62309e+03    1.04281e+05    2.77527e+05   -1.71967e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20887e+04   -1.73117e+06    3.49098e+05   -1.38207e+06   -1.07511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.12174e+02   -1.67160e+01    3.59568e-06

           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68216e+03    1.86588e+04    1.23868e+04    1.07349e+03   -2.97671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48367e+03    1.04033e+05    2.78739e+05   -1.71697e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22612e+04   -1.72898e+06    3.48396e+05   -1.38058e+06   -1.07503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11508e+02    1.50502e+00    3.75515e-06

           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68804e+03    1.80251e+04    1.24472e+04    1.19073e+03   -2.97975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53180e+03    1.04166e+05    2.79214e+05   -1.71492e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22193e+04   -1.73017e+06    3.48321e+05   -1.38185e+06   -1.07501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11004e+02   -2.22982e+00    3.63476e-06

           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66646e+03    1.86037e+04    1.24438e+04    1.06377e+03   -3.03906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41588e+03    1.04227e+05    2.75473e+05   -1.71180e+04   -2.14530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21249e+04   -1.72944e+06    3.48657e+05   -1.38078e+06   -1.07498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10238e+02   -2.35750e+02    3.49034e-06

           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63373e+03    1.86274e+04    1.24691e+04    1.08365e+03   -2.94753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50332e+03    1.04452e+05    2.79429e+05   -1.71467e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20539e+04   -1.72796e+06    3.48025e+05   -1.37993e+06   -1.07492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.10942e+02    5.32720e+01    3.51085e-06

           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55430e+03    1.84176e+04    1.24561e+04    1.01519e+03   -2.98478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61900e+03    1.04680e+05    2.78602e+05   -1.71899e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.72875e+06    3.50069e+05   -1.37868e+06   -1.07493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14173e+02   -2.12006e+02    5.89186e+01    3.66391e-06

           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40333e+03    1.84278e+04    1.25587e+04    1.15238e+03   -3.07438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46468e+03    1.04367e+05    2.82177e+05   -1.71864e+04   -2.15648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21247e+04   -1.73407e+06    3.48552e+05   -1.38552e+06   -1.07490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.11919e+02    1.82873e+02    3.62556e-06

           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74347e+03    1.81624e+04    1.23441e+04    1.13862e+03   -2.97250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48922e+03    1.04592e+05    2.79354e+05   -1.71984e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21702e+04   -1.73010e+06    3.48450e+05   -1.38165e+06   -1.07484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.12216e+02    5.12658e+01    3.58747e-06

           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60686e+03    1.84742e+04    1.24296e+04    1.08717e+03   -3.02715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44989e+03    1.04493e+05    2.78851e+05   -1.71728e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20428e+04   -1.72967e+06    3.48780e+05   -1.38089e+06   -1.07481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11585e+02    3.27001e+01    3.58008e-06

           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50277e+03    1.84174e+04    1.24922e+04    1.09501e+03   -3.02696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48961e+03    1.03951e+05    2.78518e+05   -1.71157e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21859e+04   -1.72932e+06    3.48700e+05   -1.38062e+06   -1.07482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.10182e+02   -1.10435e+02    3.70445e-06

           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27613e+03    1.83494e+04    1.23302e+04    1.10533e+03   -3.00556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56656e+03    1.03919e+05    2.79209e+05   -1.71667e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23255e+04   -1.72942e+06    3.46969e+05   -1.38246e+06   -1.07474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11391e+02   -2.11436e+02   -5.63182e-01    3.56118e-06

           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45185e+03    1.82605e+04    1.25973e+04    1.20684e+03   -2.97720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49353e+03    1.04184e+05    2.82459e+05   -1.72077e+04   -2.15322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21398e+04   -1.73061e+06    3.50549e+05   -1.38006e+06   -1.07470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.12446e+02    2.43298e+02    3.65619e-06

           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31516e+03    1.84882e+04    1.23004e+04    1.05117e+03   -2.95337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54826e+03    1.04753e+05    2.79710e+05   -1.71702e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20859e+04   -1.73052e+06    3.48021e+05   -1.38250e+06   -1.07466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.11522e+02    4.19097e+01    3.51482e-06

           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68209e+03    1.78617e+04    1.25791e+04    1.10008e+03   -2.98718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56668e+03    1.04442e+05    2.78244e+05   -1.71242e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22072e+04   -1.73050e+06    3.49693e+05   -1.38080e+06   -1.07469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13836e+02   -2.10392e+02   -7.83681e+01    3.69184e-06

           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46719e+03    1.79870e+04    1.25637e+04    1.07557e+03   -2.92061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49066e+03    1.04308e+05    2.77612e+05   -1.71998e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21375e+04   -1.73012e+06    3.48809e+05   -1.38131e+06   -1.07461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.12250e+02   -3.40718e+01    3.90803e-06

           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63538e+03    1.84036e+04    1.25170e+04    1.16966e+03   -2.99219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45694e+03    1.04236e+05    2.80127e+05   -1.72038e+04   -2.15168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20279e+04   -1.73130e+06    3.48343e+05   -1.38296e+06   -1.07454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.12350e+02   -4.76880e+00    3.53952e-06

           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58029e+03    1.81076e+04    1.24140e+04    1.07923e+03   -3.05282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55809e+03    1.04087e+05    2.80072e+05   -1.71394e+04   -2.15062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21627e+04   -1.73075e+06    3.49227e+05   -1.38152e+06   -1.07454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.10765e+02    4.19571e+01    3.55045e-06

           Step           Time
       47970000    95940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57667e+03    1.80222e+04    1.24360e+04    1.07592e+03   -2.99405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42872e+03    1.04528e+05    2.78806e+05   -1.71595e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20700e+04   -1.73071e+06    3.47905e+05   -1.38280e+06   -1.07452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11259e+02   -2.78368e+01    3.55251e-06

           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71625e+03    1.84231e+04    1.23821e+04    1.01783e+03   -3.05246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47858e+03    1.04415e+05    2.77319e+05   -1.71798e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19626e+04   -1.72949e+06    3.47752e+05   -1.38174e+06   -1.07446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.11757e+02   -8.34516e+01    3.60009e-06

           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46404e+03    1.82017e+04    1.24168e+04    1.06458e+03   -2.94991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52963e+03    1.03677e+05    2.77698e+05   -1.71346e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18946e+04   -1.73039e+06    3.49787e+05   -1.38060e+06   -1.07446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13920e+02   -2.10646e+02   -1.19047e+01    3.61624e-06

           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46898e+03    1.82272e+04    1.26122e+04    1.04408e+03   -2.84360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57096e+03    1.04574e+05    2.81466e+05   -1.71958e+04   -2.15335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19836e+04   -1.73144e+06    3.49534e+05   -1.38191e+06   -1.07441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13693e+02   -2.12153e+02    1.44207e+02    3.84296e-06

           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55968e+03    1.84510e+04    1.26773e+04    1.10075e+03   -3.05960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48937e+03    1.03894e+05    2.78980e+05   -1.71755e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20498e+04   -1.72828e+06    3.48913e+05   -1.37937e+06   -1.07439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11653e+02    1.07171e+01    3.56564e-06

           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68407e+03    1.84120e+04    1.24192e+04    1.13150e+03   -2.99456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51210e+03    1.03940e+05    2.75806e+05   -1.71036e+04   -2.14402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20733e+04   -1.72814e+06    3.49346e+05   -1.37880e+06   -1.07438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.09887e+02   -1.42072e+02    3.78451e-06

           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64306e+03    1.83424e+04    1.25432e+04    1.06160e+03   -2.92392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50268e+03    1.04037e+05    2.79814e+05   -1.71741e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21557e+04   -1.73029e+06    3.47893e+05   -1.38240e+06   -1.07430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.11617e+02   -2.04614e+00    3.62448e-06

           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58228e+03    1.86634e+04    1.24612e+04    1.06941e+03   -3.02779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57609e+03    1.04284e+05    2.81722e+05   -1.71633e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21904e+04   -1.72632e+06    3.50554e+05   -1.37576e+06   -1.07430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14608e+02   -2.11351e+02    1.41732e+02    3.61893e-06

           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24565e+03    1.83693e+04    1.23420e+04    1.12942e+03   -2.95057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49104e+03    1.04473e+05    2.78176e+05   -1.71507e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.73095e+06    3.49198e+05   -1.38175e+06   -1.07425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11041e+02   -4.39218e+01    3.68253e-06

           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58127e+03    1.80891e+04    1.22738e+04    1.09682e+03   -2.94095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34112e+03    1.04092e+05    2.78933e+05   -1.71303e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22066e+04   -1.73017e+06    3.46784e+05   -1.38338e+06   -1.07419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11225e+02   -2.10540e+02   -7.38791e+01    3.72878e-06

           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45740e+03    1.87404e+04    1.25924e+04    1.10673e+03   -2.99437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48876e+03    1.04234e+05    2.77590e+05   -1.71652e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19565e+04   -1.72858e+06    3.47084e+05   -1.38150e+06   -1.07414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11494e+02   -2.11397e+02   -6.00755e+00    3.51748e-06

           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51967e+03    1.82290e+04    1.21591e+04    1.09358e+03   -2.97989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41666e+03    1.04073e+05    2.79025e+05   -1.71531e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19864e+04   -1.73230e+06    3.48123e+05   -1.38418e+06   -1.07415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11100e+02   -4.94716e+01    3.61997e-06

           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60968e+03    1.80678e+04    1.24113e+04    1.05007e+03   -3.04659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39452e+03    1.03922e+05    2.78321e+05   -1.71943e+04   -2.15099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19647e+04   -1.73349e+06    3.47927e+05   -1.38557e+06   -1.07413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.12116e+02   -8.34209e+01    3.60964e-06

           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73708e+03    1.83344e+04    1.24780e+04    1.15339e+03   -2.86472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40392e+03    1.03751e+05    2.79895e+05   -1.71649e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24694e+04   -1.72864e+06    3.50553e+05   -1.37809e+06   -1.07407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14608e+02   -2.11391e+02    4.90300e+01    3.50124e-06

           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73079e+03    1.82336e+04    1.24329e+04    1.08367e+03   -3.12138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37499e+03    1.04319e+05    2.84355e+05   -1.71699e+04   -2.15464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20416e+04   -1.73036e+06    3.47954e+05   -1.38240e+06   -1.07402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.11514e+02    1.46026e+02    3.62404e-06

           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65576e+03    1.85762e+04    1.23942e+04    1.11286e+03   -3.09626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53119e+03    1.04066e+05    2.82472e+05   -1.71774e+04   -2.15182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19082e+04   -1.72938e+06    3.50031e+05   -1.37935e+06   -1.07403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14139e+02   -2.11698e+02    1.44776e+02    3.60382e-06

           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55107e+03    1.81237e+04    1.24587e+04    1.10254e+03   -2.99106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50748e+03    1.04293e+05    2.79767e+05   -1.72040e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.73145e+06    3.48644e+05   -1.38281e+06   -1.07402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.12355e+02    1.05282e+02    3.83352e-06

           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64170e+03    1.83637e+04    1.26175e+04    1.10724e+03   -2.96953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47739e+03    1.04118e+05    2.77259e+05   -1.71750e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20957e+04   -1.73029e+06    3.50941e+05   -1.37935e+06   -1.07398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14956e+02   -2.11639e+02   -6.01330e+01    3.70884e-06

           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70715e+03    1.85231e+04    1.25162e+04    1.09103e+03   -3.00266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42183e+03    1.03992e+05    2.79688e+05   -1.71937e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20831e+04   -1.73121e+06    3.47827e+05   -1.38338e+06   -1.07388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.12099e+02    3.90234e+01    3.75636e-06

           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57229e+03    1.83631e+04    1.24735e+04    1.12986e+03   -2.98765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30906e+03    1.04160e+05    2.77662e+05   -1.71571e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20391e+04   -1.73066e+06    3.47933e+05   -1.38272e+06   -1.07393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12256e+02   -2.11200e+02   -1.11911e+02    3.67845e-06

           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53237e+03    1.82487e+04    1.23463e+04    1.14001e+03   -2.95901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47799e+03    1.04683e+05    2.80739e+05   -1.71687e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21112e+04   -1.73025e+06    3.49971e+05   -1.38028e+06   -1.07389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14085e+02   -2.11483e+02    1.28451e+02    3.67758e-06

           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57042e+03    1.81769e+04    1.24200e+04    1.09094e+03   -2.88603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48790e+03    1.04214e+05    2.77007e+05   -1.71775e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21259e+04   -1.73101e+06    3.50828e+05   -1.38019e+06   -1.07392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14854e+02   -2.11702e+02   -9.30481e+01    3.70735e-06

           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55405e+03    1.82297e+04    1.24585e+04    1.07607e+03   -2.95344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45177e+03    1.03895e+05    2.80092e+05   -1.72170e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20197e+04   -1.73200e+06    3.49428e+05   -1.38257e+06   -1.07386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.12675e+02    1.08285e+01    3.68835e-06

           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70683e+03    1.84493e+04    1.25377e+04    1.01712e+03   -2.92413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44783e+03    1.03699e+05    2.79299e+05   -1.71809e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22379e+04   -1.72917e+06    3.49140e+05   -1.38003e+06   -1.07384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11786e+02    4.33729e+01    3.60224e-06

           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31209e+03    1.81280e+04    1.24928e+04    1.06174e+03   -2.92590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54006e+03    1.04095e+05    2.79276e+05   -1.71456e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20208e+04   -1.73242e+06    3.49393e+05   -1.38303e+06   -1.07383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.10916e+02   -6.04678e+01    3.64602e-06

           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76860e+03    1.83739e+04    1.24659e+04    1.18551e+03   -2.91143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42068e+03    1.03934e+05    2.79017e+05   -1.71490e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21211e+04   -1.72906e+06    3.49757e+05   -1.37930e+06   -1.07379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.11001e+02   -2.23446e+01    3.71955e-06

           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50438e+03    1.81979e+04    1.25393e+04    1.07916e+03   -3.04882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44227e+03    1.04055e+05    2.78907e+05   -1.71527e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.73102e+06    3.48504e+05   -1.38251e+06   -1.07374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11092e+02   -4.58640e+01    3.60162e-06

           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38317e+03    1.83668e+04    1.24074e+04    1.18887e+03   -3.08184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49354e+03    1.04246e+05    2.78504e+05   -1.71405e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22384e+04   -1.73034e+06    3.50063e+05   -1.38028e+06   -1.07371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14168e+02   -2.10790e+02   -8.42691e+01    3.58754e-06

           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59210e+03    1.83817e+04    1.23309e+04    1.08484e+03   -2.91874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50401e+03    1.04621e+05    2.75260e+05   -1.71619e+04   -2.14604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22339e+04   -1.73011e+06    3.49670e+05   -1.38044e+06   -1.07370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13815e+02   -2.11316e+02   -1.32588e+02    3.64260e-06

           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56238e+03    1.79460e+04    1.24056e+04    1.11447e+03   -2.95404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59647e+03    1.04662e+05    2.78192e+05   -1.71758e+04   -2.14877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21014e+04   -1.73032e+06    3.48025e+05   -1.38229e+06   -1.07364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.11658e+02   -4.34216e+01    3.72702e-06

           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65533e+03    1.80288e+04    1.23963e+04    1.05960e+03   -2.95786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38765e+03    1.05063e+05    2.78525e+05   -1.71598e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23872e+04   -1.73055e+06    3.50246e+05   -1.38030e+06   -1.07363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14332e+02   -2.11266e+02   -1.30785e+02    3.70658e-06

           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50232e+03    1.84207e+04    1.24386e+04    1.15310e+03   -2.91988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49632e+03    1.04450e+05    2.79158e+05   -1.71613e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23130e+04   -1.72988e+06    3.48849e+05   -1.38103e+06   -1.07360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.11302e+02    1.51497e+01    3.74654e-06

           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54505e+03    1.83360e+04    1.26367e+04    1.06966e+03   -2.99896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43749e+03    1.04274e+05    2.80409e+05   -1.72206e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22554e+04   -1.73033e+06    3.50896e+05   -1.37944e+06   -1.07358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14916e+02   -2.12764e+02    1.29556e+02    3.59278e-06

           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59848e+03    1.81520e+04    1.24675e+04    1.01077e+03   -2.98595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48341e+03    1.04369e+05    2.78838e+05   -1.71653e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22000e+04   -1.73057e+06    3.47211e+05   -1.38336e+06   -1.07353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11608e+02   -2.11400e+02   -7.04612e+01    3.80098e-06

           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45652e+03    1.84606e+04    1.24421e+04    1.11527e+03   -2.99149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42052e+03    1.04517e+05    2.80084e+05   -1.71603e+04   -2.15133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20756e+04   -1.73091e+06    3.49547e+05   -1.38136e+06   -1.07355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.11277e+02    4.76600e+01    3.71393e-06

           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70182e+03    1.81305e+04    1.23108e+04    1.15942e+03   -2.95164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43859e+03    1.04340e+05    2.80895e+05   -1.71692e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21383e+04   -1.72824e+06    3.49565e+05   -1.37867e+06   -1.07348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.11496e+02    1.09912e+02    3.56671e-06

           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44988e+03    1.81235e+04    1.25367e+04    1.12838e+03   -2.99012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41990e+03    1.04537e+05    2.79299e+05   -1.72018e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21751e+04   -1.73167e+06    3.48644e+05   -1.38302e+06   -1.07347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.12299e+02   -3.40159e+01    3.69531e-06

           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40703e+03    1.87493e+04    1.22853e+04    1.10672e+03   -2.93238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44946e+03    1.04607e+05    2.78814e+05   -1.71467e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20874e+04   -1.72734e+06    3.50229e+05   -1.37711e+06   -1.07341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14317e+02   -2.10944e+02    4.48920e+01    3.77593e-06

           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28120e+03    1.79605e+04    1.25586e+04    1.16160e+03   -2.95667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55692e+03    1.04809e+05    2.78565e+05   -1.71564e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19215e+04   -1.73030e+06    3.48245e+05   -1.38206e+06   -1.07339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.11182e+02    1.55434e+01    3.58948e-06

           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43196e+03    1.83536e+04    1.23890e+04    1.03492e+03   -2.97804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47047e+03    1.04649e+05    2.79626e+05   -1.71258e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22497e+04   -1.72991e+06    3.47027e+05   -1.38288e+06   -1.07336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11444e+02   -2.10431e+02   -3.08039e+01    3.52633e-06

           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64830e+03    1.83590e+04    1.24259e+04    1.03888e+03   -2.92311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56841e+03    1.04813e+05    2.79581e+05   -1.71673e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22772e+04   -1.72981e+06    3.47289e+05   -1.38252e+06   -1.07333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11678e+02   -2.11449e+02    1.81103e+01    3.73331e-06

           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87211e+03    1.84340e+04    1.21966e+04    1.14453e+03   -2.89700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51287e+03    1.05087e+05    2.81448e+05   -1.71328e+04   -2.15151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18913e+04   -1.72896e+06    3.49119e+05   -1.37984e+06   -1.07325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.10602e+02    1.05126e+02    3.50282e-06

           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56725e+03    1.82796e+04    1.25037e+04    1.08022e+03   -2.90921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51383e+03    1.04454e+05    2.78034e+05   -1.71653e+04   -2.15060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20390e+04   -1.73220e+06    3.48749e+05   -1.38345e+06   -1.07325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11401e+02   -5.44049e+01    3.52684e-06

           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59984e+03    1.82760e+04    1.24412e+04    1.08217e+03   -2.92273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52890e+03    1.04350e+05    2.78381e+05   -1.71420e+04   -2.14740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22273e+04   -1.72858e+06    3.47261e+05   -1.38132e+06   -1.07323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11653e+02   -2.10828e+02   -1.27821e+01    3.72923e-06

           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59964e+03    1.81292e+04    1.24629e+04    1.09071e+03   -2.98194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66005e+03    1.04997e+05    2.79371e+05   -1.71390e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19105e+04   -1.73092e+06    3.48337e+05   -1.38258e+06   -1.07323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10754e+02   -2.04632e+00    3.43526e-06

           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63979e+03    1.81813e+04    1.23920e+04    1.06842e+03   -2.84283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38823e+03    1.04796e+05    2.80269e+05   -1.71742e+04   -2.15091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20741e+04   -1.73012e+06    3.48769e+05   -1.38135e+06   -1.07318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11621e+02    1.66527e+01    3.71298e-06

           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53916e+03    1.84148e+04    1.22694e+04    1.06313e+03   -3.00790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40368e+03    1.04668e+05    2.77169e+05   -1.71709e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21427e+04   -1.73020e+06    3.47797e+05   -1.38240e+06   -1.07316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.11539e+02   -6.76293e+01    3.66986e-06

           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39721e+03    1.84888e+04    1.24565e+04    1.07668e+03   -3.08471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50411e+03    1.05048e+05    2.79155e+05   -1.71593e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20634e+04   -1.72796e+06    3.48652e+05   -1.37931e+06   -1.07310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11253e+02    8.38805e+01    3.67285e-06

           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54120e+03    1.83871e+04    1.25214e+04    1.12318e+03   -3.01317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57955e+03    1.05487e+05    2.76860e+05   -1.71523e+04   -2.14798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21788e+04   -1.72946e+06    3.47239e+05   -1.38222e+06   -1.07304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11633e+02   -2.11082e+02   -3.41016e+01    3.55813e-06

           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52677e+03    1.83023e+04    1.24440e+04    1.08977e+03   -2.88342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43391e+03    1.04775e+05    2.79701e+05   -1.71631e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22801e+04   -1.72680e+06    3.48509e+05   -1.37829e+06   -1.07305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.11346e+02    7.24158e+01    3.71792e-06

           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50052e+03    1.83098e+04    1.24456e+04    1.06314e+03   -2.99788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55666e+03    1.04866e+05    2.77132e+05   -1.71590e+04   -2.14603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21215e+04   -1.72819e+06    3.48240e+05   -1.37995e+06   -1.07302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.11247e+02   -5.87043e+01    3.64891e-06

           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82525e+03    1.80883e+04    1.22579e+04    1.04821e+03   -2.96710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51138e+03    1.05071e+05    2.77318e+05   -1.71550e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20736e+04   -1.73228e+06    3.47960e+05   -1.38432e+06   -1.07295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.11147e+02   -1.31427e+02    3.68551e-06

           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67412e+03    1.81869e+04    1.23887e+04    1.05902e+03   -2.94469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54330e+03    1.04899e+05    2.79178e+05   -1.71845e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22476e+04   -1.73107e+06    3.49497e+05   -1.38158e+06   -1.07296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.11873e+02   -3.21215e+01    3.53978e-06

           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47560e+03    1.85915e+04    1.25079e+04    1.07390e+03   -2.88423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39895e+03    1.04845e+05    2.76093e+05   -1.71227e+04   -2.14341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22466e+04   -1.72618e+06    3.48677e+05   -1.37751e+06   -1.07295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10353e+02   -1.09144e+02    3.74962e-06

           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58498e+03    1.80041e+04    1.25126e+04    1.17450e+03   -2.92735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53670e+03    1.04413e+05    2.79019e+05   -1.71199e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19684e+04   -1.73144e+06    3.48943e+05   -1.38250e+06   -1.07292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10286e+02   -6.57213e+01    3.75550e-06

           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73462e+03    1.83653e+04    1.23270e+04    1.06188e+03   -3.02836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39631e+03    1.05041e+05    2.79920e+05   -1.71442e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21215e+04   -1.72784e+06    3.51131e+05   -1.37671e+06   -1.07288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15127e+02   -2.10882e+02    6.00342e+01    3.61111e-06

           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80260e+03    1.79400e+04    1.25589e+04    1.15028e+03   -2.90452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46858e+03    1.04875e+05    2.78065e+05   -1.71379e+04   -2.14647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21958e+04   -1.72746e+06    3.47428e+05   -1.38003e+06   -1.07285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11803e+02   -2.10728e+02   -8.03968e+01    3.75482e-06

           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33270e+03    1.81852e+04    1.23467e+04    1.14329e+03   -2.82363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50781e+03    1.05138e+05    2.78847e+05   -1.72045e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21516e+04   -1.73095e+06    3.48380e+05   -1.38257e+06   -1.07285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.12366e+02    2.91532e+01    3.68727e-06

           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54158e+03    1.79818e+04    1.24317e+04    1.12036e+03   -2.88865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48395e+03    1.04359e+05    2.77642e+05   -1.71819e+04   -2.15093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20842e+04   -1.73336e+06    3.47868e+05   -1.38549e+06   -1.07282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11810e+02   -7.02429e+01    3.65667e-06

           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41444e+03    1.83238e+04    1.23088e+04    1.07306e+03   -2.93251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63740e+03    1.05309e+05    2.81403e+05   -1.71792e+04   -2.15396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20040e+04   -1.73160e+06    3.49809e+05   -1.38179e+06   -1.07278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.11743e+02    1.15989e+02    3.80244e-06

           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47748e+03    1.84263e+04    1.24287e+04    1.08798e+03   -3.01507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52925e+03    1.04439e+05    2.80667e+05   -1.71845e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23185e+04   -1.73020e+06    3.49389e+05   -1.38081e+06   -1.07274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11873e+02    8.75865e+01    3.54205e-06

           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38483e+03    1.81623e+04    1.23869e+04    1.17621e+03   -2.96998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53310e+03    1.04867e+05    2.80720e+05   -1.71586e+04   -2.15289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21125e+04   -1.73168e+06    3.49112e+05   -1.38256e+06   -1.07273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.11236e+02    1.73256e+01    3.83484e-06

           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55713e+03    1.84489e+04    1.25220e+04    1.20056e+03   -2.95613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47379e+03    1.05448e+05    2.78628e+05   -1.71644e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.72919e+06    3.49368e+05   -1.37982e+06   -1.07270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.11379e+02    1.87763e+01    3.66528e-06

           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69295e+03    1.86494e+04    1.23673e+04    1.06582e+03   -2.94804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44282e+03    1.04780e+05    2.77298e+05   -1.71264e+04   -2.14772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22078e+04   -1.72929e+06    3.49758e+05   -1.37953e+06   -1.07267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.10444e+02   -9.88384e+01    3.77886e-06

           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61027e+03    1.81676e+04    1.25467e+04    1.13984e+03   -2.98971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52681e+03    1.04734e+05    2.78135e+05   -1.71768e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21142e+04   -1.73096e+06    3.49291e+05   -1.38167e+06   -1.07264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11684e+02   -8.78734e+01    3.71008e-06

           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64180e+03    1.80428e+04    1.24003e+04    1.06134e+03   -2.89369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50749e+03    1.04789e+05    2.79067e+05   -1.71733e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22406e+04   -1.73265e+06    3.47114e+05   -1.38553e+06   -1.07256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11521e+02   -2.11599e+02   -6.71292e+01    3.72270e-06

           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53769e+03    1.81707e+04    1.23334e+04    1.03382e+03   -2.99120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48323e+03    1.04345e+05    2.80317e+05   -1.71942e+04   -2.15315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20257e+04   -1.73309e+06    3.47767e+05   -1.38533e+06   -1.07254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.12112e+02    2.54459e+00    3.73442e-06

           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59988e+03    1.86139e+04    1.25492e+04    1.10295e+03   -2.96252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49000e+03    1.04341e+05    2.78372e+05   -1.71619e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22373e+04   -1.72832e+06    3.49544e+05   -1.37877e+06   -1.07251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.11317e+02    2.37729e+01    3.64948e-06

           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48125e+03    1.82427e+04    1.23598e+04    1.13489e+03   -2.91618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49962e+03    1.04655e+05    2.77888e+05   -1.71128e+04   -2.14952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.73116e+06    3.49135e+05   -1.38203e+06   -1.07255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.10110e+02   -7.61046e+01    3.66989e-06

           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62891e+03    1.82564e+04    1.23439e+04    1.06753e+03   -2.89170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46327e+03    1.04378e+05    2.78624e+05   -1.71632e+04   -2.14836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22407e+04   -1.72941e+06    3.47047e+05   -1.38237e+06   -1.07248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11461e+02   -2.11350e+02   -3.92687e+01    3.72614e-06

           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60756e+03    1.81434e+04    1.24498e+04    1.07290e+03   -3.03484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50295e+03    1.04719e+05    2.79842e+05   -1.71689e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21726e+04   -1.72840e+06    3.50209e+05   -1.37819e+06   -1.07248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14299e+02   -2.11488e+02    2.63073e+01    3.76813e-06

           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51726e+03    1.83044e+04    1.23424e+04    1.12113e+03   -2.94803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51591e+03    1.04612e+05    2.80108e+05   -1.71429e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21314e+04   -1.72906e+06    3.47655e+05   -1.38140e+06   -1.07244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12007e+02   -2.10851e+02    6.68609e+01    3.69023e-06

           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58161e+03    1.83126e+04    1.22354e+04    1.02662e+03   -2.75999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53117e+03    1.04511e+05    2.77255e+05   -1.71585e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21469e+04   -1.72900e+06    3.49199e+05   -1.37980e+06   -1.07247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11235e+02   -2.39559e+01    3.70245e-06

           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52575e+03    1.81337e+04    1.23746e+04    1.07983e+03   -3.00148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62279e+03    1.04194e+05    2.79276e+05   -1.71764e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20705e+04   -1.73204e+06    3.50362e+05   -1.38168e+06   -1.07239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14436e+02   -2.11673e+02    4.73646e+00    3.66337e-06

           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85763e+03    1.86457e+04    1.23703e+04    1.10151e+03   -2.91943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51831e+03    1.04888e+05    2.79157e+05   -1.71794e+04   -2.14854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19674e+04   -1.72814e+06    3.51643e+05   -1.37649e+06   -1.07232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15586e+02   -2.11747e+02    6.57075e+01    3.69726e-06

           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63005e+03    1.84010e+04    1.23385e+04    1.11706e+03   -2.79458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46824e+03    1.04575e+05    2.80902e+05   -1.71872e+04   -2.15262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21663e+04   -1.73100e+06    3.48104e+05   -1.38290e+06   -1.07226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.11941e+02    3.59711e+01    3.75140e-06

           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63095e+03    1.80661e+04    1.23898e+04    1.02990e+03   -3.05154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43379e+03    1.04746e+05    2.79426e+05   -1.71668e+04   -2.15100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21082e+04   -1.73139e+06    3.49241e+05   -1.38214e+06   -1.07229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11438e+02   -2.16732e+01    3.59477e-06

           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64737e+03    1.77858e+04    1.25291e+04    1.11378e+03   -3.00331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52395e+03    1.04762e+05    2.77959e+05   -1.71706e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19717e+04   -1.72957e+06    3.49200e+05   -1.38036e+06   -1.07226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11532e+02   -5.95472e+01    3.65713e-06

           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51181e+03    1.82836e+04    1.24293e+04    1.14436e+03   -2.96825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47378e+03    1.04602e+05    2.79150e+05   -1.71600e+04   -2.15018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20659e+04   -1.73064e+06    3.49931e+05   -1.38071e+06   -1.07223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14050e+02   -2.11270e+02   -7.24893e+00    3.75456e-06

           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50880e+03    1.84945e+04    1.24758e+04    1.10559e+03   -2.93545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52492e+03    1.04627e+05    2.77592e+05   -1.70620e+04   -2.14459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22368e+04   -1.72603e+06    3.48402e+05   -1.37762e+06   -1.07214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.08866e+02   -6.59374e+01    3.56040e-06

           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52362e+03    1.83649e+04    1.22948e+04    1.12056e+03   -2.99208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62692e+03    1.04403e+05    2.79471e+05   -1.71757e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19791e+04   -1.73099e+06    3.47388e+05   -1.38360e+06   -1.07212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11767e+02   -2.11657e+02    3.30337e+01    3.72948e-06

           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56623e+03    1.82117e+04    1.24240e+04    1.12186e+03   -2.93712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49264e+03    1.04287e+05    2.81805e+05   -1.71700e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21468e+04   -1.73053e+06    3.49040e+05   -1.38149e+06   -1.07207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11518e+02    9.15558e+01    3.73499e-06

           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50322e+03    1.84680e+04    1.22991e+04    1.05702e+03   -2.96780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62495e+03    1.04884e+05    2.80086e+05   -1.71655e+04   -2.14987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22882e+04   -1.72879e+06    3.47877e+05   -1.38091e+06   -1.07204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11406e+02    9.26292e+01    3.71378e-06

           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54002e+03    1.80308e+04    1.23828e+04    1.05173e+03   -2.91526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58866e+03    1.04877e+05    2.80344e+05   -1.72020e+04   -2.15137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.73053e+06    3.47571e+05   -1.38296e+06   -1.07201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.12305e+02    5.25013e+01    3.55591e-06

           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69599e+03    1.80704e+04    1.24700e+04    1.12662e+03   -2.85165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43888e+03    1.04929e+05    2.79327e+05   -1.71562e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21888e+04   -1.72758e+06    3.48456e+05   -1.37912e+06   -1.07197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11178e+02    3.18195e+01    3.59278e-06

           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65344e+03    1.82774e+04    1.24133e+04    1.06963e+03   -2.94085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42111e+03    1.04653e+05    2.80909e+05   -1.71640e+04   -2.15244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20238e+04   -1.73112e+06    3.49177e+05   -1.38195e+06   -1.07194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11370e+02   -3.10766e+01    3.82144e-06

           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59414e+03    1.81493e+04    1.24440e+04    1.10747e+03   -2.92051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42597e+03    1.05313e+05    2.79881e+05   -1.71680e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21473e+04   -1.72918e+06    3.49644e+05   -1.37953e+06   -1.07194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.11468e+02    4.14910e+01    3.69760e-06

           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64221e+03    1.82297e+04    1.25092e+04    1.13828e+03   -2.94935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39689e+03    1.04786e+05    2.78466e+05   -1.71582e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22910e+04   -1.73080e+06    3.48250e+05   -1.38255e+06   -1.07190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.11227e+02   -8.98631e+01    3.63141e-06

           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40905e+03    1.80706e+04    1.23768e+04    1.13675e+03   -2.94271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50875e+03    1.04888e+05    2.79762e+05   -1.71625e+04   -2.15204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22069e+04   -1.73179e+06    3.48758e+05   -1.38303e+06   -1.07187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11331e+02    4.99138e+01    3.80950e-06

           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60688e+03    1.82002e+04    1.23692e+04    1.01903e+03   -3.07699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45653e+03    1.05181e+05    2.77220e+05   -1.71606e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20992e+04   -1.73015e+06    3.46376e+05   -1.38377e+06   -1.07184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.11286e+02   -6.88863e+01    3.76197e-06

           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54170e+03    1.85788e+04    1.22453e+04    1.12444e+03   -2.95183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48016e+03    1.04339e+05    2.78411e+05   -1.71666e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21049e+04   -1.73168e+06    3.49490e+05   -1.38219e+06   -1.07182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.11434e+02   -6.94156e+01    3.82417e-06

           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48916e+03    1.81079e+04    1.25184e+04    1.08616e+03   -2.94007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43780e+03    1.05022e+05    2.78857e+05   -1.71628e+04   -2.14999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21269e+04   -1.73045e+06    3.49935e+05   -1.38051e+06   -1.07180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14053e+02   -2.11340e+02   -5.12904e+00    3.78816e-06

           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60446e+03    1.83711e+04    1.25274e+04    1.09227e+03   -3.08600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51073e+03    1.04546e+05    2.78419e+05   -1.71469e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23551e+04   -1.73063e+06    3.51218e+05   -1.37942e+06   -1.07177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15204e+02   -2.10948e+02   -1.87199e+01    3.67800e-06

           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81397e+03    1.82561e+04    1.24862e+04    1.08029e+03   -3.02465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44601e+03    1.04706e+05    2.80095e+05   -1.71486e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21782e+04   -1.72916e+06    3.49647e+05   -1.37952e+06   -1.07173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.10989e+02    1.55011e+01    3.58153e-06

           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51060e+03    1.83071e+04    1.23530e+04    1.10940e+03   -2.99799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53831e+03    1.04423e+05    2.77844e+05   -1.71476e+04   -2.14765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21253e+04   -1.72959e+06    3.49953e+05   -1.37964e+06   -1.07171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14069e+02   -2.10966e+02   -3.68282e+01    3.72808e-06

           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65509e+03    1.83108e+04    1.24650e+04    1.03048e+03   -3.02386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46075e+03    1.04738e+05    2.78772e+05   -1.71510e+04   -2.14865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21916e+04   -1.72920e+06    3.47681e+05   -1.38152e+06   -1.07167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.11050e+02   -3.89366e+01    3.60577e-06

           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61483e+03    1.81834e+04    1.24423e+04    1.17606e+03   -2.86565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65694e+03    1.05257e+05    2.80366e+05   -1.71716e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22168e+04   -1.73029e+06    3.49446e+05   -1.38084e+06   -1.07165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.11555e+02    1.12723e+02    3.90709e-06

           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26926e+03    1.82625e+04    1.24136e+04    1.14073e+03   -2.94596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48238e+03    1.05039e+05    2.77986e+05   -1.71667e+04   -2.14801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23166e+04   -1.72921e+06    3.48587e+05   -1.38063e+06   -1.07166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.11436e+02    1.96197e+01    4.05860e-06

           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55873e+03    1.83204e+04    1.25864e+04    1.15459e+03   -3.00261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50936e+03    1.04296e+05    2.80894e+05   -1.72493e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22833e+04   -1.72993e+06    3.48987e+05   -1.38094e+06   -1.07157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.13471e+02    8.99654e+01    3.74034e-06

           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46257e+03    1.84020e+04    1.23437e+04    1.05832e+03   -3.01197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44563e+03    1.04969e+05    2.79532e+05   -1.71879e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20938e+04   -1.73052e+06    3.48970e+05   -1.38155e+06   -1.07155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11958e+02    2.03743e-01    3.86141e-06

           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57041e+03    1.83303e+04    1.26888e+04    1.16484e+03   -3.05380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52161e+03    1.04892e+05    2.78273e+05   -1.71292e+04   -2.14527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22185e+04   -1.72579e+06    3.49014e+05   -1.37677e+06   -1.07151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.10513e+02    3.26820e+01    3.66062e-06

           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61037e+03    1.78572e+04    1.25253e+04    1.08780e+03   -3.05450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47274e+03    1.04916e+05    2.79382e+05   -1.71510e+04   -2.15057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21195e+04   -1.73081e+06    3.48283e+05   -1.38252e+06   -1.07153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11048e+02   -1.96007e+01    3.69252e-06

           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61317e+03    1.81568e+04    1.23741e+04    1.09048e+03   -2.92886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50138e+03    1.04626e+05    2.78131e+05   -1.71021e+04   -2.14799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23574e+04   -1.72917e+06    3.48917e+05   -1.38025e+06   -1.07144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.09849e+02   -9.34006e+01    3.72649e-06

           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71289e+03    1.81774e+04    1.23973e+04    1.08701e+03   -2.89296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50883e+03    1.04735e+05    2.79758e+05   -1.72001e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20010e+04   -1.73241e+06    3.50936e+05   -1.38147e+06   -1.07146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14952e+02   -2.12258e+02   -3.15840e+00    3.87045e-06

           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45096e+03    1.85427e+04    1.24623e+04    1.16062e+03   -2.99756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58678e+03    1.04844e+05    2.79463e+05   -1.71578e+04   -2.14741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21697e+04   -1.72689e+06    3.51064e+05   -1.37583e+06   -1.07144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15066e+02   -2.11216e+02    5.32159e+01    3.70740e-06

           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41957e+03    1.79231e+04    1.23201e+04    1.09241e+03   -3.04357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51209e+03    1.05198e+05    2.79795e+05   -1.71397e+04   -2.15080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21645e+04   -1.73056e+06    3.49783e+05   -1.38078e+06   -1.07136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13916e+02   -2.10771e+02    5.22917e+01    3.65919e-06

           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32805e+03    1.78965e+04    1.22825e+04    9.63205e+02   -2.79860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50517e+03    1.05194e+05    2.74992e+05   -1.70971e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22238e+04   -1.72983e+06    3.48338e+05   -1.38149e+06   -1.07137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.09725e+02   -2.05719e+02    3.81315e-06

           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54709e+03    1.83012e+04    1.24009e+04    1.03618e+03   -2.92731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38989e+03    1.04799e+05    2.79566e+05   -1.72006e+04   -2.15322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20256e+04   -1.73329e+06    3.48524e+05   -1.38476e+06   -1.07128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.12271e+02   -7.26677e+01    3.69457e-06

           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65186e+03    1.83035e+04    1.26258e+04    1.08696e+03   -3.01260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44999e+03    1.04634e+05    2.78779e+05   -1.71393e+04   -2.14846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22622e+04   -1.72882e+06    3.50504e+05   -1.37831e+06   -1.07127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14564e+02   -2.10761e+02   -7.28641e+01    3.74973e-06

           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66213e+03    1.81182e+04    1.23054e+04    1.03166e+03   -2.92202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36787e+03    1.04923e+05    2.80045e+05   -1.71585e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19842e+04   -1.73119e+06    3.48269e+05   -1.38292e+06   -1.07120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11233e+02    1.76649e+01    3.78586e-06

           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55268e+03    1.83233e+04    1.24095e+04    1.04068e+03   -2.95712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44588e+03    1.04815e+05    2.80380e+05   -1.71562e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22866e+04   -1.72912e+06    3.49114e+05   -1.38000e+06   -1.07119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.11178e+02    5.74168e+01    3.69394e-06

           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57491e+03    1.83374e+04    1.24585e+04    1.08597e+03   -3.00065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58471e+03    1.04595e+05    2.80016e+05   -1.71691e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20951e+04   -1.73030e+06    3.47038e+05   -1.38326e+06   -1.07112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11453e+02   -2.11494e+02    3.56063e+01    3.83441e-06

Writing checkpoint, step 48527100 at Thu Dec 14 09:29:24 2023


           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41301e+03    1.83522e+04    1.24905e+04    1.06715e+03   -3.00937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48401e+03    1.04755e+05    2.80181e+05   -1.71639e+04   -2.15217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20953e+04   -1.73151e+06    3.48403e+05   -1.38311e+06   -1.07111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11366e+02   -2.99683e+01    3.67910e-06

           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57232e+03    1.83466e+04    1.24920e+04    1.04224e+03   -3.03710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52994e+03    1.04573e+05    2.78419e+05   -1.71705e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22000e+04   -1.72950e+06    3.49683e+05   -1.37982e+06   -1.07109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.11529e+02    4.81486e+01    3.74271e-06

           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28037e+03    1.81870e+04    1.25237e+04    9.59035e+02   -3.06443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48417e+03    1.04818e+05    2.74612e+05   -1.71237e+04   -2.14388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22675e+04   -1.72893e+06    3.47770e+05   -1.38116e+06   -1.07110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.10377e+02   -1.89219e+02    3.79498e-06

           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51049e+03    1.78399e+04    1.24081e+04    1.07664e+03   -2.87485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45841e+03    1.04737e+05    2.76981e+05   -1.71663e+04   -2.14648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21580e+04   -1.72935e+06    3.48309e+05   -1.38104e+06   -1.07107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.11425e+02   -8.05426e+00    3.78261e-06

           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39748e+03    1.83326e+04    1.22643e+04    1.10881e+03   -2.90032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36100e+03    1.04515e+05    2.80270e+05   -1.72039e+04   -2.15311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20309e+04   -1.73294e+06    3.47928e+05   -1.38501e+06   -1.07102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.12353e+02    5.13771e+01    3.73830e-06

           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17257e+03    1.82743e+04    1.21971e+04    1.06849e+03   -2.93988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58612e+03    1.04674e+05    2.80676e+05   -1.71953e+04   -2.15254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21996e+04   -1.73183e+06    3.47556e+05   -1.38427e+06   -1.07098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11918e+02   -2.12140e+02    1.02820e+02    3.94843e-06

           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39939e+03    1.79290e+04    1.23947e+04    1.01108e+03   -2.95278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49123e+03    1.04368e+05    2.80673e+05   -1.71913e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19918e+04   -1.73086e+06    3.47865e+05   -1.38299e+06   -1.07094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.12040e+02    9.46684e+01    3.84956e-06

           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46594e+03    1.86373e+04    1.23494e+04    1.04476e+03   -2.93457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46273e+03    1.04713e+05    2.77214e+05   -1.71945e+04   -2.14757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21122e+04   -1.72970e+06    3.50060e+05   -1.37964e+06   -1.07093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14165e+02   -2.12119e+02   -3.30860e+01    3.71419e-06

           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37739e+03    1.83656e+04    1.25875e+04    1.06807e+03   -3.03905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48826e+03    1.04294e+05    2.77549e+05   -1.71665e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22176e+04   -1.72946e+06    3.48204e+05   -1.38126e+06   -1.07089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11429e+02   -6.30888e+01    3.53275e-06

           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16243e+03    1.84960e+04    1.24288e+04    1.11413e+03   -2.90030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45950e+03    1.04806e+05    2.76876e+05   -1.71502e+04   -2.14634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22076e+04   -1.72884e+06    3.49380e+05   -1.37946e+06   -1.07084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11030e+02   -4.77380e+01    3.75530e-06

           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47003e+03    1.82051e+04    1.24078e+04    1.10762e+03   -2.99294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51753e+03    1.04602e+05    2.76915e+05   -1.71941e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20550e+04   -1.73087e+06    3.48288e+05   -1.38259e+06   -1.07082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.12110e+02   -5.12376e+01    3.58478e-06

           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47455e+03    1.78693e+04    1.23878e+04    1.05372e+03   -2.96025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60448e+03    1.04962e+05    2.77866e+05   -1.71283e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20160e+04   -1.72949e+06    3.49231e+05   -1.38026e+06   -1.07080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.10492e+02   -4.90248e+01    3.72790e-06

           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58329e+03    1.81505e+04    1.23909e+04    1.04901e+03   -2.95936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50133e+03    1.04492e+05    2.79242e+05   -1.71963e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20001e+04   -1.73172e+06    3.47539e+05   -1.38418e+06   -1.07071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11903e+02   -2.12165e+02    3.34420e+01    3.56241e-06

           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67191e+03    1.80752e+04    1.23950e+04    1.12778e+03   -2.95267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54767e+03    1.03974e+05    2.78024e+05   -1.72008e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22672e+04   -1.73063e+06    3.48768e+05   -1.38186e+06   -1.07068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.12275e+02   -2.42908e+01    3.67764e-06

           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57349e+03    1.82924e+04    1.24197e+04    1.11438e+03   -2.95453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65197e+03    1.04078e+05    2.78515e+05   -1.71571e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21686e+04   -1.72795e+06    3.49259e+05   -1.37869e+06   -1.07063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.11199e+02    1.71343e+01    3.62316e-06

           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51643e+03    1.82542e+04    1.25500e+04    1.10112e+03   -2.90287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61925e+03    1.04360e+05    2.79479e+05   -1.71768e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19735e+04   -1.73132e+06    3.49208e+05   -1.38211e+06   -1.07063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11685e+02   -3.27235e+00    3.99617e-06

           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45161e+03    1.83209e+04    1.24663e+04    1.08228e+03   -2.93173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47694e+03    1.03884e+05    2.80968e+05   -1.71826e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22592e+04   -1.73039e+06    3.46952e+05   -1.38344e+06   -1.07057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11376e+02   -2.11826e+02    9.72862e+01    3.71327e-06

           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46480e+03    1.80598e+04    1.21458e+04    1.11799e+03   -2.96890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40209e+03    1.04429e+05    2.78351e+05   -1.71324e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21425e+04   -1.72972e+06    3.49080e+05   -1.38064e+06   -1.07064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10592e+02   -5.88305e+01    3.69460e-06

           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26208e+03    1.82905e+04    1.23210e+04    1.07680e+03   -2.99727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48096e+03    1.04272e+05    2.80586e+05   -1.71667e+04   -2.15313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21812e+04   -1.73282e+06    3.48615e+05   -1.38421e+06   -1.07056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11436e+02    6.82340e+01    3.61810e-06

           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80591e+03    1.83434e+04    1.23410e+04    1.10528e+03   -2.99927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31002e+03    1.04073e+05    2.78524e+05   -1.71554e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19890e+04   -1.73036e+06    3.48293e+05   -1.38206e+06   -1.07052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.11157e+02   -9.08534e+01    3.70600e-06

           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68340e+03    1.81074e+04    1.23564e+04    1.05784e+03   -2.96324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36801e+03    1.04469e+05    2.79726e+05   -1.71407e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22966e+04   -1.72777e+06    3.49598e+05   -1.37817e+06   -1.07051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.10796e+02   -5.66517e+01    3.92330e-06

           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59507e+03    1.84620e+04    1.24315e+04    1.06392e+03   -3.01643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54613e+03    1.04115e+05    2.78785e+05   -1.71594e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22266e+04   -1.73001e+06    3.49798e+05   -1.38021e+06   -1.07043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.11255e+02   -1.64208e+01    3.90470e-06

           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43659e+03    1.83830e+04    1.25449e+04    1.19403e+03   -2.87662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56153e+03    1.04161e+05    2.78306e+05   -1.71636e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20131e+04   -1.73102e+06    3.51106e+05   -1.37992e+06   -1.07046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15104e+02   -2.11360e+02   -2.13475e+01    3.62656e-06

           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58067e+03    1.84070e+04    1.24732e+04    1.15546e+03   -2.88712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49534e+03    1.03986e+05    2.81028e+05   -1.71953e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21703e+04   -1.72987e+06    3.48941e+05   -1.38093e+06   -1.07043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.12140e+02    9.69579e+01    3.83567e-06

           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41885e+03    1.82653e+04    1.22960e+04    1.13491e+03   -2.99343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48053e+03    1.04670e+05    2.83150e+05   -1.72017e+04   -2.15559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22153e+04   -1.73216e+06    3.46590e+05   -1.38557e+06   -1.07032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11051e+02   -2.12297e+02    1.46837e+02    3.74390e-06

           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60551e+03    1.84322e+04    1.24231e+04    1.13270e+03   -2.95836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48876e+03    1.04805e+05    2.79585e+05   -1.71451e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21808e+04   -1.73159e+06    3.49555e+05   -1.38204e+06   -1.07029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.10904e+02   -3.10270e+01    3.79951e-06

           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58398e+03    1.83535e+04    1.23320e+04    1.10987e+03   -2.98637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43936e+03    1.04317e+05    2.80318e+05   -1.71637e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22287e+04   -1.72928e+06    3.49797e+05   -1.37948e+06   -1.07030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13929e+02   -2.11361e+02    3.49386e+01    3.76552e-06

           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64144e+03    1.83149e+04    1.25435e+04    1.08081e+03   -3.00016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48933e+03    1.04819e+05    2.78028e+05   -1.71499e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21999e+04   -1.72986e+06    3.48601e+05   -1.38126e+06   -1.07020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11021e+02   -1.06155e+01    3.91699e-06

           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72988e+03    1.85369e+04    1.24280e+04    1.11260e+03   -2.96872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48527e+03    1.04093e+05    2.81038e+05   -1.71398e+04   -2.15047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.72895e+06    3.50349e+05   -1.37860e+06   -1.07018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14425e+02   -2.10773e+02    5.53461e+01    3.79945e-06

           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45001e+03    1.84239e+04    1.22339e+04    1.11164e+03   -2.93473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58553e+03    1.04347e+05    2.78196e+05   -1.71689e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22259e+04   -1.72881e+06    3.47843e+05   -1.38097e+06   -1.07016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12176e+02   -2.11490e+02   -3.55874e+01    3.75050e-06

           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50914e+03    1.84191e+04    1.22991e+04    1.03934e+03   -2.98397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44429e+03    1.04185e+05    2.80881e+05   -1.71987e+04   -2.15400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19420e+04   -1.73347e+06    3.47719e+05   -1.38575e+06   -1.07013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.12223e+02    2.35738e+01    3.64076e-06

           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47156e+03    1.82836e+04    1.25086e+04    1.08157e+03   -3.01593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52877e+03    1.04179e+05    2.79866e+05   -1.71503e+04   -2.15177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21181e+04   -1.73190e+06    3.48360e+05   -1.38354e+06   -1.07014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.11033e+02   -2.90925e-01    3.70089e-06

           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55330e+03    1.85792e+04    1.23679e+04    1.20945e+03   -2.91107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49764e+03    1.04235e+05    2.77957e+05   -1.71508e+04   -2.14575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22137e+04   -1.72720e+06    3.49357e+05   -1.37784e+06   -1.07010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11044e+02   -3.30553e+01    3.69754e-06

           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69855e+03    1.84285e+04    1.23608e+04    1.14317e+03   -2.92454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47480e+03    1.04262e+05    2.79487e+05   -1.71469e+04   -2.14529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20958e+04   -1.72541e+06    3.49331e+05   -1.37608e+06   -1.07002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10949e+02    1.22585e+02    3.93027e-06

           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60860e+03    1.85708e+04    1.26098e+04    1.05235e+03   -3.04508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39196e+03    1.03965e+05    2.80676e+05   -1.72093e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20263e+04   -1.73082e+06    3.49053e+05   -1.38176e+06   -1.06999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.12484e+02    1.04013e+02    3.84874e-06

           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38006e+03    1.81200e+04    1.24178e+04    1.02331e+03   -2.97060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52796e+03    1.04187e+05    2.78785e+05   -1.72280e+04   -2.14973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20037e+04   -1.73148e+06    3.48519e+05   -1.38297e+06   -1.07003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.12947e+02    6.26596e+01    3.92935e-06

           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65352e+03    1.86757e+04    1.23274e+04    1.15827e+03   -2.96479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39372e+03    1.03984e+05    2.77018e+05   -1.71393e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23102e+04   -1.72917e+06    3.49576e+05   -1.37960e+06   -1.06998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.10762e+02   -6.43522e+01    3.75436e-06

           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42676e+03    1.86349e+04    1.24474e+04    1.06449e+03   -2.90870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44953e+03    1.04029e+05    2.79333e+05   -1.71379e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20161e+04   -1.73084e+06    3.48430e+05   -1.38241e+06   -1.06997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.10728e+02   -1.38545e-01    3.67689e-06

           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59370e+03    1.83314e+04    1.24617e+04    1.07176e+03   -2.89822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42154e+03    1.04175e+05    2.78678e+05   -1.71417e+04   -2.14620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22258e+04   -1.72728e+06    3.48223e+05   -1.37906e+06   -1.06992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10821e+02   -6.24112e+01    3.72376e-06

           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43133e+03    1.82007e+04    1.23897e+04    1.05326e+03   -2.93460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52163e+03    1.04635e+05    2.78842e+05   -1.71402e+04   -2.15010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20923e+04   -1.73101e+06    3.48268e+05   -1.38274e+06   -1.06986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.10783e+02   -1.07641e+01    3.72765e-06

           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58848e+03    1.85880e+04    1.23979e+04    1.03892e+03   -3.00926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51359e+03    1.03973e+05    2.78312e+05   -1.71745e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22079e+04   -1.72834e+06    3.49661e+05   -1.37868e+06   -1.06984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13807e+02   -2.11628e+02   -7.11392e+00    3.66516e-06

           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65237e+03    1.83247e+04    1.26151e+04    1.20683e+03   -2.93594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48110e+03    1.04039e+05    2.81066e+05   -1.71792e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20681e+04   -1.72892e+06    3.46778e+05   -1.38214e+06   -1.06968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11220e+02   -2.11743e+02    1.32942e+02    3.78993e-06

           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60608e+03    1.85209e+04    1.23847e+04    1.01063e+03   -2.96743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54305e+03    1.03831e+05    2.75385e+05   -1.71711e+04   -2.14488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23025e+04   -1.72944e+06    3.49609e+05   -1.37983e+06   -1.06972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.11543e+02   -1.24127e+02    3.82991e-06

           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51090e+03    1.83638e+04    1.24952e+04    1.18557e+03   -2.96295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56604e+03    1.04291e+05    2.78576e+05   -1.71499e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22081e+04   -1.73101e+06    3.49641e+05   -1.38137e+06   -1.06965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.11021e+02   -1.57633e+01    3.97915e-06

           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30507e+03    1.83845e+04    1.26191e+04    1.05305e+03   -2.95041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54932e+03    1.04772e+05    2.79421e+05   -1.71908e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20635e+04   -1.73242e+06    3.49530e+05   -1.38289e+06   -1.06960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.12028e+02    8.59562e+00    3.71373e-06

           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24657e+03    1.83637e+04    1.25018e+04    1.11064e+03   -2.91208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45547e+03    1.03983e+05    2.78999e+05   -1.71468e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21153e+04   -1.72968e+06    3.48589e+05   -1.38109e+06   -1.06960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10946e+02   -2.99615e+01    3.75525e-06

           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58213e+03    1.81169e+04    1.23976e+04    1.09206e+03   -2.86578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48019e+03    1.04786e+05    2.79056e+05   -1.71550e+04   -2.15131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20538e+04   -1.73177e+06    3.48515e+05   -1.38325e+06   -1.06954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.11147e+02   -2.58945e+01    3.78878e-06

           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63209e+03    1.81819e+04    1.22723e+04    1.00858e+03   -3.00577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50246e+03    1.04164e+05    2.77562e+05   -1.71828e+04   -2.15002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19927e+04   -1.73289e+06    3.48962e+05   -1.38393e+06   -1.06952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11831e+02   -9.30644e+01    3.82839e-06

           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47887e+03    1.81846e+04    1.24019e+04    1.13961e+03   -2.96528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49250e+03    1.04857e+05    2.77895e+05   -1.71562e+04   -2.14655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21845e+04   -1.72804e+06    3.50259e+05   -1.37778e+06   -1.06950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14344e+02   -2.11178e+02    5.15864e+01    3.78745e-06

           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82229e+03    1.79544e+04    1.23476e+04    1.11383e+03   -2.99462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45178e+03    1.04250e+05    2.75820e+05   -1.71716e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21914e+04   -1.73008e+06    3.49139e+05   -1.38094e+06   -1.06946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11556e+02   -1.05537e+02    3.71736e-06

           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68134e+03    1.82386e+04    1.22728e+04    1.13457e+03   -2.86945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44941e+03    1.04118e+05    2.80731e+05   -1.71806e+04   -2.15086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21758e+04   -1.73011e+06    3.48932e+05   -1.38118e+06   -1.06945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11777e+02    9.01230e+01    3.72727e-06

           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45071e+03    1.78858e+04    1.24033e+04    1.07098e+03   -2.89982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66374e+03    1.04617e+05    2.79683e+05   -1.71846e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20700e+04   -1.73049e+06    3.47767e+05   -1.38272e+06   -1.06944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.11875e+02    1.05440e+02    3.91623e-06

           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63697e+03    1.83308e+04    1.22757e+04    1.12631e+03   -2.90467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44696e+03    1.04382e+05    2.76724e+05   -1.71402e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20751e+04   -1.73051e+06    3.50750e+05   -1.37976e+06   -1.06941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14785e+02   -2.10784e+02   -1.01551e+02    3.94521e-06

           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61784e+03    1.82206e+04    1.23801e+04    1.04633e+03   -2.90348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54422e+03    1.04612e+05    2.79569e+05   -1.71810e+04   -2.15043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20734e+04   -1.73045e+06    3.48551e+05   -1.38190e+06   -1.06931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11786e+02    7.55934e+01    3.80723e-06

           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80931e+03    1.87007e+04    1.25143e+04    1.09515e+03   -2.97165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52365e+03    1.04108e+05    2.77245e+05   -1.71968e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21983e+04   -1.72891e+06    3.51073e+05   -1.37784e+06   -1.06930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15074e+02   -2.12176e+02    1.82867e+01    3.72551e-06

           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57030e+03    1.86508e+04    1.23864e+04    1.17405e+03   -2.97652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53790e+03    1.03993e+05    2.79436e+05   -1.71614e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20553e+04   -1.72867e+06    3.48545e+05   -1.38013e+06   -1.06927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11304e+02    1.86046e+01    3.69834e-06

           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36970e+03    1.83933e+04    1.25522e+04    1.04745e+03   -2.85655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56222e+03    1.04024e+05    2.79637e+05   -1.71973e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22603e+04   -1.72952e+06    3.48988e+05   -1.38053e+06   -1.06926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.12189e+02    1.37059e+02    3.67552e-06

           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54721e+03    1.83571e+04    1.25059e+04    1.16135e+03   -3.01868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52078e+03    1.04290e+05    2.79637e+05   -1.71685e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20660e+04   -1.72844e+06    3.49674e+05   -1.37877e+06   -1.06923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13819e+02   -2.11479e+02    9.94005e+01    3.85210e-06

           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46231e+03    1.84547e+04    1.21570e+04    1.04280e+03   -2.88335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50854e+03    1.04182e+05    2.78038e+05   -1.71679e+04   -2.14828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19640e+04   -1.73052e+06    3.48462e+05   -1.38206e+06   -1.06920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11465e+02    2.26011e+01    3.81206e-06

           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69250e+03    1.85301e+04    1.23563e+04    1.06241e+03   -2.92138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47798e+03    1.03846e+05    2.79978e+05   -1.72269e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22306e+04   -1.72918e+06    3.47781e+05   -1.38139e+06   -1.06910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.12919e+02    9.06774e+01    3.74360e-06

           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36265e+03    1.84317e+04    1.24065e+04    1.00947e+03   -2.96142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52241e+03    1.03795e+05    2.76306e+05   -1.72024e+04   -2.14447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20632e+04   -1.72874e+06    3.47706e+05   -1.38104e+06   -1.06908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.12314e+02   -7.44837e+01    3.74903e-06

           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71418e+03    1.81793e+04    1.21677e+04    1.08756e+03   -2.87227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47298e+03    1.04031e+05    2.77788e+05   -1.71885e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21256e+04   -1.73073e+06    3.48127e+05   -1.38261e+06   -1.06904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11971e+02   -6.02249e+01    3.77601e-06

           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31742e+03    1.83053e+04    1.22330e+04    1.14015e+03   -2.89638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48994e+03    1.04035e+05    2.77641e+05   -1.71552e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22272e+04   -1.73056e+06    3.48305e+05   -1.38226e+06   -1.06901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.11153e+02   -2.37783e+01    3.95118e-06

           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46824e+03    1.85356e+04    1.22157e+04    1.10031e+03   -2.94617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57599e+03    1.04275e+05    2.78499e+05   -1.71690e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21528e+04   -1.72801e+06    3.49881e+05   -1.37813e+06   -1.06898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14005e+02   -2.11493e+02    5.35613e+00    3.80952e-06

           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53206e+03    1.78722e+04    1.26087e+04    1.08008e+03   -3.11246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40538e+03    1.04142e+05    2.82671e+05   -1.72182e+04   -2.15372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19655e+04   -1.73177e+06    3.47559e+05   -1.38421e+06   -1.06893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11921e+02   -2.12703e+02    1.87553e+02    3.80742e-06

           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67256e+03    1.81174e+04    1.25770e+04    1.20956e+03   -2.88413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47533e+03    1.04567e+05    2.78219e+05   -1.71957e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20121e+04   -1.73074e+06    3.50684e+05   -1.38005e+06   -1.06891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14725e+02   -2.12150e+02   -3.52440e+01    3.89258e-06

           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59294e+03    1.85914e+04    1.23380e+04    1.08759e+03   -2.93360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41300e+03    1.03766e+05    2.81387e+05   -1.71811e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22003e+04   -1.73129e+06    3.47237e+05   -1.38405e+06   -1.06883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11631e+02   -2.11791e+02    7.31511e+01    3.74113e-06

           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66404e+03    1.86197e+04    1.24883e+04    1.07777e+03   -3.02023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51969e+03    1.04003e+05    2.78785e+05   -1.71797e+04   -2.14795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21630e+04   -1.72883e+06    3.48149e+05   -1.38068e+06   -1.06879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.11755e+02    3.32485e+01    3.87837e-06

           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71815e+03    1.83628e+04    1.23966e+04    1.08577e+03   -3.06116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52598e+03    1.04180e+05    2.76676e+05   -1.71230e+04   -2.14309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23017e+04   -1.72603e+06    3.48949e+05   -1.37708e+06   -1.06878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10360e+02   -6.43390e+01    3.84314e-06

           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52991e+03    1.82660e+04    1.25999e+04    1.10783e+03   -2.99749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40218e+03    1.04312e+05    2.78328e+05   -1.71555e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21165e+04   -1.73169e+06    3.48658e+05   -1.38303e+06   -1.06876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.11160e+02   -1.17265e+02    3.75930e-06

           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44496e+03    1.84823e+04    1.23277e+04    1.00096e+03   -2.92583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44550e+03    1.04441e+05    2.80663e+05   -1.71745e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21528e+04   -1.73002e+06    3.49563e+05   -1.38046e+06   -1.06873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.11627e+02    1.13845e+01    3.92522e-06

           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50586e+03    1.81768e+04    1.24018e+04    1.13534e+03   -3.03910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44023e+03    1.04392e+05    2.80060e+05   -1.71814e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20372e+04   -1.73080e+06    3.49172e+05   -1.38163e+06   -1.06871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.11796e+02    7.84192e+01    3.78561e-06

           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59381e+03    1.83429e+04    1.24751e+04    1.02873e+03   -2.91336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61012e+03    1.03736e+05    2.79642e+05   -1.71815e+04   -2.14850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20723e+04   -1.72909e+06    3.49388e+05   -1.37970e+06   -1.06866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11800e+02    9.06024e+01    3.85260e-06

           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42001e+03    1.82130e+04    1.24610e+04    1.01194e+03   -2.93294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45292e+03    1.03990e+05    2.80679e+05   -1.71864e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21241e+04   -1.73066e+06    3.49968e+05   -1.38069e+06   -1.06865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14082e+02   -2.11921e+02    1.21335e+02    3.86842e-06

           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64087e+03    1.84516e+04    1.23535e+04    1.12253e+03   -2.93700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46242e+03    1.03670e+05    2.78640e+05   -1.71464e+04   -2.14654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21406e+04   -1.72814e+06    3.47816e+05   -1.38032e+06   -1.06861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12152e+02   -2.10937e+02   -4.19830e+01    3.75415e-06

           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61370e+03    1.83968e+04    1.24839e+04    1.08109e+03   -2.92938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34325e+03    1.03354e+05    2.81563e+05   -1.71978e+04   -2.15465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20096e+04   -1.73393e+06    3.48769e+05   -1.38516e+06   -1.06862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.12200e+02    1.06207e+01    3.68832e-06

           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73977e+03    1.80992e+04    1.23781e+04    1.13781e+03   -2.93210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49335e+03    1.04342e+05    2.80130e+05   -1.71768e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22243e+04   -1.72840e+06    3.49418e+05   -1.37898e+06   -1.06853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.11683e+02    7.03012e+01    3.64368e-06

           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63802e+03    1.81708e+04    1.24240e+04    1.03707e+03   -2.93001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42866e+03    1.03782e+05    2.81202e+05   -1.71757e+04   -2.15377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19698e+04   -1.73322e+06    3.47614e+05   -1.38561e+06   -1.06852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11970e+02   -2.11657e+02    1.21585e+01    3.81161e-06

           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49359e+03    1.83638e+04    1.25181e+04    1.00814e+03   -2.92926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56673e+03    1.04081e+05    2.79877e+05   -1.71907e+04   -2.15213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21324e+04   -1.73221e+06    3.47663e+05   -1.38455e+06   -1.06849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.12025e+02    1.14076e+02    3.66520e-06

           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65320e+03    1.80380e+04    1.23863e+04    1.13971e+03   -2.90272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47807e+03    1.04465e+05    2.76490e+05   -1.71510e+04   -2.14608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20399e+04   -1.72945e+06    3.48997e+05   -1.38045e+06   -1.06848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11049e+02   -1.48081e+02    3.66034e-06

           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49358e+03    1.85512e+04    1.23039e+04    1.10538e+03   -2.90473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43540e+03    1.03871e+05    2.77517e+05   -1.71318e+04   -2.14488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20024e+04   -1.72764e+06    3.48944e+05   -1.37870e+06   -1.06841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10577e+02   -7.65363e+01    3.80106e-06

           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47163e+03    1.83167e+04    1.23518e+04    9.83955e+02   -2.88920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49285e+03    1.03982e+05    2.77989e+05   -1.71786e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22021e+04   -1.72917e+06    3.47836e+05   -1.38134e+06   -1.06836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.11729e+02   -1.89956e+01    3.51347e-06

           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43182e+03    1.81489e+04    1.23040e+04    1.07688e+03   -2.88593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51486e+03    1.04098e+05    2.80012e+05   -1.72045e+04   -2.15033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20817e+04   -1.73075e+06    3.48063e+05   -1.38269e+06   -1.06832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12373e+02   -2.12367e+02    6.55345e+01    3.77199e-06

           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65984e+03    1.84827e+04    1.24029e+04    1.11262e+03   -2.99005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44616e+03    1.03852e+05    2.79673e+05   -1.71520e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21686e+04   -1.72826e+06    3.48229e+05   -1.38003e+06   -1.06832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.11074e+02    3.88924e+01    3.68750e-06

           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44010e+03    1.81004e+04    1.23346e+04    1.09729e+03   -2.84082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48568e+03    1.04429e+05    2.80285e+05   -1.71777e+04   -2.15029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20141e+04   -1.73012e+06    3.45939e+05   -1.38418e+06   -1.06827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.11706e+02    4.66431e+01    3.59253e-06

           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53402e+03    1.82050e+04    1.24769e+04    1.04601e+03   -2.84320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58730e+03    1.03707e+05    2.80452e+05   -1.71869e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20714e+04   -1.73218e+06    3.48488e+05   -1.38369e+06   -1.06826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11932e+02    7.46848e+01    3.82176e-06

           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67390e+03    1.85591e+04    1.23942e+04    1.17448e+03   -2.98939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42688e+03    1.03416e+05    2.78508e+05   -1.71851e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20817e+04   -1.72947e+06    3.47944e+05   -1.38153e+06   -1.06824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.11887e+02   -5.16921e+01    3.87263e-06

           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72215e+03    1.82976e+04    1.23235e+04    1.04136e+03   -2.85346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59384e+03    1.03802e+05    2.79580e+05   -1.71544e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21203e+04   -1.72808e+06    3.47719e+05   -1.38036e+06   -1.06815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.11134e+02    7.99847e+01    3.66037e-06

           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66168e+03    1.84601e+04    1.23557e+04    1.07519e+03   -2.89845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43793e+03    1.03640e+05    2.78519e+05   -1.71695e+04   -2.14981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20497e+04   -1.73168e+06    3.48573e+05   -1.38311e+06   -1.06816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.11505e+02   -7.80370e+01    3.56810e-06

           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69788e+03    1.77438e+04    1.25583e+04    1.18604e+03   -2.89861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46386e+03    1.03649e+05    2.78949e+05   -1.71245e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21460e+04   -1.72839e+06    3.46716e+05   -1.38167e+06   -1.06814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11164e+02   -2.10399e+02   -5.81328e+01    3.89269e-06

           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62504e+03    1.81792e+04    1.23723e+04    1.11552e+03   -2.85467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48330e+03    1.03961e+05    2.79377e+05   -1.71456e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19895e+04   -1.73186e+06    3.47624e+05   -1.38424e+06   -1.06808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11979e+02   -2.10916e+02   -3.81648e+01    3.66809e-06

           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53079e+03    1.87441e+04    1.23313e+04    1.05475e+03   -2.88629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44490e+03    1.03828e+05    2.80667e+05   -1.71725e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20252e+04   -1.73083e+06    3.48312e+05   -1.38252e+06   -1.06809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.11579e+02    3.40366e+01    3.72680e-06

           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67184e+03    1.80186e+04    1.26962e+04    1.12707e+03   -2.92172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50937e+03    1.04376e+05    2.77818e+05   -1.71708e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20525e+04   -1.73027e+06    3.49834e+05   -1.38044e+06   -1.06804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13962e+02   -2.11537e+02   -8.43937e+01    3.79840e-06

           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64949e+03    1.82243e+04    1.25863e+04    1.11595e+03   -2.93425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42845e+03    1.03704e+05    2.77974e+05   -1.71262e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21084e+04   -1.72995e+06    3.49331e+05   -1.38062e+06   -1.06800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10441e+02   -9.44397e+01    3.59273e-06

           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69923e+03    1.84088e+04    1.24862e+04    1.12706e+03   -2.93215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30631e+03    1.03491e+05    2.80284e+05   -1.71883e+04   -2.15120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21328e+04   -1.73138e+06    3.48054e+05   -1.38333e+06   -1.06795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.11966e+02   -3.24665e+01    3.67244e-06

           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46549e+03    1.85818e+04    1.27196e+04    1.13660e+03   -2.90802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53305e+03    1.04146e+05    2.80397e+05   -1.71821e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21629e+04   -1.73010e+06    3.49820e+05   -1.38028e+06   -1.06790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13950e+02   -2.11813e+02    1.28958e+02    3.79393e-06

           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47241e+03    1.81649e+04    1.23467e+04    1.12581e+03   -2.84015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48332e+03    1.03875e+05    2.79913e+05   -1.71593e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19949e+04   -1.73228e+06    3.48937e+05   -1.38335e+06   -1.06787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11252e+02   -2.60594e+01    3.72115e-06

           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75328e+03    1.82500e+04    1.23911e+04    1.03567e+03   -2.91051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46299e+03    1.04396e+05    2.78930e+05   -1.71752e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21924e+04   -1.72857e+06    3.50664e+05   -1.37791e+06   -1.06782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14708e+02   -2.11645e+02    8.42959e+00    3.83825e-06

           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28553e+03    1.80845e+04    1.24759e+04    1.10923e+03   -2.75711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55641e+03    1.04667e+05    2.79312e+05   -1.71687e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22407e+04   -1.73034e+06    3.46542e+05   -1.38380e+06   -1.06778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11008e+02   -2.11484e+02    5.97357e+01    3.86997e-06

           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29562e+03    1.81710e+04    1.23610e+04    1.11377e+03   -2.83991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57856e+03    1.04258e+05    2.79033e+05   -1.71736e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21695e+04   -1.72783e+06    3.47608e+05   -1.38022e+06   -1.06778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.11606e+02    4.05477e+01    3.62187e-06

           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51906e+03    1.84895e+04    1.22609e+04    1.10601e+03   -2.92597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44785e+03    1.04219e+05    2.77447e+05   -1.71647e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22623e+04   -1.72959e+06    3.49122e+05   -1.38047e+06   -1.06771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11386e+02   -7.10883e+00    3.72152e-06

           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62159e+03    1.82235e+04    1.26485e+04    1.06114e+03   -2.86168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50378e+03    1.03933e+05    2.79511e+05   -1.71571e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22094e+04   -1.72850e+06    3.50408e+05   -1.37810e+06   -1.06772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14478e+02   -2.11200e+02    4.56633e+00    3.69257e-06

           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26113e+03    1.83851e+04    1.25779e+04    1.07684e+03   -2.91863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59974e+03    1.04116e+05    2.77824e+05   -1.71504e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19291e+04   -1.72912e+06    3.50052e+05   -1.37907e+06   -1.06772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14158e+02   -2.11034e+02    1.35603e+01    3.78560e-06

           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43540e+03    1.86318e+04    1.24317e+04    1.11245e+03   -2.89222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32772e+03    1.03869e+05    2.79490e+05   -1.71639e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19242e+04   -1.73039e+06    3.46920e+05   -1.38347e+06   -1.06762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11347e+02   -2.11367e+02   -4.28070e+00    3.82714e-06

           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49209e+03    1.81245e+04    1.23420e+04    1.13365e+03   -2.88563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39668e+03    1.04426e+05    2.78337e+05   -1.71887e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19488e+04   -1.73048e+06    3.49001e+05   -1.38148e+06   -1.06764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11978e+02   -5.30104e+01    3.81448e-06

           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44702e+03    1.85120e+04    1.24300e+04    1.09285e+03   -2.92208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51702e+03    1.04628e+05    2.81797e+05   -1.71763e+04   -2.15393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20230e+04   -1.73158e+06    3.46925e+05   -1.38466e+06   -1.06756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11352e+02   -2.11672e+02    1.20982e+02    3.65234e-06

           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61580e+03    1.86809e+04    1.24003e+04    1.03472e+03   -2.98713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55165e+03    1.04061e+05    2.80076e+05   -1.72031e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21164e+04   -1.73034e+06    3.50102e+05   -1.38023e+06   -1.06758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14203e+02   -2.12333e+02    1.00071e+02    3.71015e-06

           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57186e+03    1.80800e+04    1.22564e+04    1.12858e+03   -2.83854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47424e+03    1.04485e+05    2.81546e+05   -1.71851e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21228e+04   -1.72965e+06    3.48497e+05   -1.38115e+06   -1.06754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11889e+02    1.19639e+02    3.84750e-06

           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60520e+03    1.81192e+04    1.22976e+04    1.01582e+03   -2.93739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49885e+03    1.03930e+05    2.78881e+05   -1.71847e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21010e+04   -1.73265e+06    3.47797e+05   -1.38485e+06   -1.06752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.11879e+02    4.88525e+00    3.78728e-06

           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46946e+03    1.79741e+04    1.24969e+04    1.07220e+03   -2.95705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48371e+03    1.04948e+05    2.78010e+05   -1.71545e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21030e+04   -1.72922e+06    3.47704e+05   -1.38152e+06   -1.06747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12050e+02   -2.11136e+02   -4.79005e+01    3.67377e-06

           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34099e+03    1.82873e+04    1.24762e+04    1.06409e+03   -2.91045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47485e+03    1.04310e+05    2.77681e+05   -1.71959e+04   -2.14566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21701e+04   -1.72796e+06    3.48520e+05   -1.37944e+06   -1.06746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.12153e+02    8.27296e+01    3.81247e-06

           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59532e+03    1.81895e+04    1.25262e+04    1.10603e+03   -2.91047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57472e+03    1.04530e+05    2.77817e+05   -1.71587e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21309e+04   -1.72916e+06    3.48704e+05   -1.38046e+06   -1.06739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11238e+02   -2.05081e+01    3.70982e-06

           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47671e+03    1.79642e+04    1.24844e+04    1.08010e+03   -2.84645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56477e+03    1.04479e+05    2.77196e+05   -1.71490e+04   -2.14543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21326e+04   -1.72805e+06    3.49590e+05   -1.37846e+06   -1.06740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.10999e+02   -4.98383e+01    3.80169e-06

           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85876e+03    1.85677e+04    1.24338e+04    1.09819e+03   -2.97380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32581e+03    1.03939e+05    2.77916e+05   -1.71338e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21268e+04   -1.73056e+06    3.49391e+05   -1.38117e+06   -1.06732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.10625e+02   -1.65578e+02    3.65550e-06

           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53494e+03    1.83251e+04    1.24708e+04    1.01664e+03   -2.89833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43253e+03    1.04167e+05    2.79740e+05   -1.71548e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20251e+04   -1.72834e+06    3.47546e+05   -1.38080e+06   -1.06732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.11142e+02    4.13830e+01    3.75680e-06

           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50890e+03    1.81508e+04    1.25137e+04    1.04505e+03   -2.99825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53296e+03    1.04551e+05    2.80282e+05   -1.71743e+04   -2.15258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19520e+04   -1.73222e+06    3.49957e+05   -1.38226e+06   -1.06731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14073e+02   -2.11622e+02    7.56299e+01    3.63640e-06

           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66638e+03    1.83429e+04    1.25024e+04    1.09577e+03   -3.00777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30623e+03    1.04654e+05    2.79428e+05   -1.72172e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21044e+04   -1.72834e+06    3.48652e+05   -1.37968e+06   -1.06726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.12680e+02    3.43175e+01    3.69964e-06

           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78948e+03    1.82271e+04    1.23763e+04    1.09550e+03   -2.88505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49415e+03    1.04327e+05    2.78843e+05   -1.71567e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20748e+04   -1.72808e+06    3.51017e+05   -1.37707e+06   -1.06724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15024e+02   -2.11190e+02    2.84821e-01    3.68728e-06

           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15256e+03    1.86708e+04    1.24091e+04    1.13314e+03   -2.89377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45750e+03    1.04335e+05    2.81214e+05   -1.71494e+04   -2.15294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19141e+04   -1.73169e+06    3.48914e+05   -1.38278e+06   -1.06716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11010e+02    1.10908e+02    3.69419e-06

           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56246e+03    1.78480e+04    1.23226e+04    1.09257e+03   -2.88197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51484e+03    1.04791e+05    2.80682e+05   -1.71657e+04   -2.14962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21594e+04   -1.72869e+06    3.49269e+05   -1.37942e+06   -1.06714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.11410e+02    6.15453e+01    3.73477e-06

           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49450e+03    1.79713e+04    1.24377e+04    1.13252e+03   -2.80627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41483e+03    1.04459e+05    2.83063e+05   -1.71364e+04   -2.15351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22526e+04   -1.73023e+06    3.49115e+05   -1.38111e+06   -1.06716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.10689e+02    1.07506e+02    3.70791e-06

           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43273e+03    1.85213e+04    1.23839e+04    1.15420e+03   -2.95723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44603e+03    1.04916e+05    2.77392e+05   -1.71515e+04   -2.14663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22446e+04   -1.72825e+06    3.49882e+05   -1.37836e+06   -1.06707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14006e+02   -2.11061e+02   -4.60637e+01    3.58972e-06

           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56845e+03    1.81087e+04    1.24911e+04    1.06112e+03   -3.01223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46544e+03    1.04999e+05    2.80705e+05   -1.71232e+04   -2.15116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21494e+04   -1.72975e+06    3.48574e+05   -1.38118e+06   -1.06704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.10366e+02    5.31721e+01    3.53890e-06

           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65448e+03    1.84603e+04    1.24746e+04    1.12180e+03   -2.88537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41913e+03    1.04530e+05    2.78237e+05   -1.70996e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21241e+04   -1.72795e+06    3.49324e+05   -1.37862e+06   -1.06700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.09786e+02   -1.40444e+02    3.69318e-06

           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44198e+03    1.83119e+04    1.24375e+04    1.08788e+03   -2.82089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43598e+03    1.04827e+05    2.77383e+05   -1.71914e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18889e+04   -1.73013e+06    3.49708e+05   -1.38043e+06   -1.06701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13849e+02   -2.12043e+02   -9.53093e+01    3.60575e-06

           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36845e+03    1.85402e+04    1.27461e+04    1.11296e+03   -2.96138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42784e+03    1.04400e+05    2.79713e+05   -1.71268e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21593e+04   -1.72880e+06    3.48559e+05   -1.38024e+06   -1.06701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10455e+02   -1.98372e+01    3.65229e-06

           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39815e+03    1.81757e+04    1.25024e+04    1.12374e+03   -2.87208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61434e+03    1.05102e+05    2.77552e+05   -1.71620e+04   -2.14616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20980e+04   -1.72763e+06    3.48912e+05   -1.37871e+06   -1.06695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11320e+02   -5.69484e+01    3.98326e-06

           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62880e+03    1.85166e+04    1.23615e+04    1.06178e+03   -2.94334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44806e+03    1.04809e+05    2.77713e+05   -1.71536e+04   -2.14690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20076e+04   -1.72845e+06    3.47966e+05   -1.38049e+06   -1.06687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.11113e+02   -1.15593e+01    3.58079e-06

           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53608e+03    1.81891e+04    1.23298e+04    1.04226e+03   -2.91432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52395e+03    1.04743e+05    2.75052e+05   -1.71440e+04   -2.14553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21381e+04   -1.73003e+06    3.48536e+05   -1.38150e+06   -1.06688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10878e+02   -1.06509e+02    3.69464e-06

           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72670e+03    1.84003e+04    1.25706e+04    1.08797e+03   -2.88770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43441e+03    1.04231e+05    2.79664e+05   -1.71400e+04   -2.14518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19668e+04   -1.72513e+06    3.51027e+05   -1.37410e+06   -1.06688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15033e+02   -2.10778e+02    7.41415e+01    3.95552e-06

           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67139e+03    1.83020e+04    1.25911e+04    1.07115e+03   -2.95250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46970e+03    1.04677e+05    2.78648e+05   -1.71351e+04   -2.14923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21158e+04   -1.72977e+06    3.50313e+05   -1.37946e+06   -1.06682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14392e+02   -2.10659e+02   -9.12330e+01    3.58176e-06

           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77709e+03    1.85075e+04    1.24444e+04    1.08404e+03   -2.90535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41893e+03    1.04447e+05    2.77636e+05   -1.71757e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22542e+04   -1.73013e+06    3.48671e+05   -1.38146e+06   -1.06676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.11658e+02   -1.04121e+02    3.59613e-06

           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26193e+03    1.83688e+04    1.24812e+04    1.06607e+03   -2.87051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40645e+03    1.04540e+05    2.80409e+05   -1.71409e+04   -2.15189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20144e+04   -1.73136e+06    3.46402e+05   -1.38495e+06   -1.06671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10882e+02   -2.10801e+02    2.77741e+01    3.56928e-06

           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56714e+03    1.84722e+04    1.25469e+04    1.11632e+03   -2.95684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37379e+03    1.04419e+05    2.80612e+05   -1.72069e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20146e+04   -1.73087e+06    3.47967e+05   -1.38290e+06   -1.06669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.12426e+02    2.23224e+00    3.47450e-06

Writing checkpoint, step 49198900 at Thu Dec 14 09:44:24 2023


           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68015e+03    1.84873e+04    1.24808e+04    1.07447e+03   -2.87474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50483e+03    1.04558e+05    2.79552e+05   -1.71932e+04   -2.15109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20660e+04   -1.73076e+06    3.48230e+05   -1.38253e+06   -1.06663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.12088e+02    2.02020e+01    3.82464e-06

           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55851e+03    1.85897e+04    1.23854e+04    1.14513e+03   -2.80961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39334e+03    1.04198e+05    2.75956e+05   -1.72064e+04   -2.14505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20949e+04   -1.72874e+06    3.49341e+05   -1.37940e+06   -1.06662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.12414e+02   -9.74193e+01    3.69527e-06

           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33298e+03    1.80637e+04    1.25130e+04    1.16794e+03   -2.89310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53286e+03    1.04095e+05    2.78860e+05   -1.71877e+04   -2.14995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21552e+04   -1.73131e+06    3.47854e+05   -1.38346e+06   -1.06662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11953e+02    2.49847e+00    3.64815e-06

           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45447e+03    1.79493e+04    1.25177e+04    1.12708e+03   -2.95809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46469e+03    1.04771e+05    2.79814e+05   -1.71601e+04   -2.14948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21750e+04   -1.72933e+06    3.49918e+05   -1.37941e+06   -1.06663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.11273e+02    8.88350e+01    3.65055e-06

           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57272e+03    1.82467e+04    1.24827e+04    1.12189e+03   -2.88706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37562e+03    1.04173e+05    2.77711e+05   -1.71948e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20690e+04   -1.73043e+06    3.49162e+05   -1.38127e+06   -1.06658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.12128e+02   -3.50028e+01    3.80831e-06

           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53061e+03    1.81540e+04    1.24915e+04    1.09941e+03   -2.89934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58509e+03    1.04484e+05    2.77267e+05   -1.71197e+04   -2.14542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20580e+04   -1.72776e+06    3.48401e+05   -1.37936e+06   -1.06654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.10281e+02   -7.94425e+01    3.64615e-06

           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47524e+03    1.80795e+04    1.26897e+04    1.17498e+03   -2.99902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40860e+03    1.04101e+05    2.76775e+05   -1.71489e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21615e+04   -1.72789e+06    3.50052e+05   -1.37783e+06   -1.06652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14158e+02   -2.10998e+02   -8.93303e+01    3.63777e-06

           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48608e+03    1.84033e+04    1.24090e+04    1.03018e+03   -2.96250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50447e+03    1.04450e+05    2.78129e+05   -1.71628e+04   -2.14914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.73070e+06    3.49039e+05   -1.38166e+06   -1.06645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11340e+02   -1.32968e+01    3.87794e-06

           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52341e+03    1.81364e+04    1.24560e+04    1.08871e+03   -2.91451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47242e+03    1.04650e+05    2.77795e+05   -1.71453e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19247e+04   -1.73094e+06    3.48936e+05   -1.38201e+06   -1.06648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10910e+02   -9.89317e+01    3.76868e-06

           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47275e+03    1.81782e+04    1.24231e+04    1.10484e+03   -2.91021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51413e+03    1.04592e+05    2.77575e+05   -1.71623e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20795e+04   -1.73122e+06    3.49454e+05   -1.38177e+06   -1.06645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11327e+02   -3.99591e+01    3.65598e-06

           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75824e+03    1.82377e+04    1.25463e+04    1.01413e+03   -2.84389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49838e+03    1.04318e+05    2.78559e+05   -1.71329e+04   -2.14694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21092e+04   -1.72787e+06    3.47689e+05   -1.38018e+06   -1.06637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.10605e+02    5.93342e+00    3.64863e-06

           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62032e+03    1.84511e+04    1.25543e+04    1.02333e+03   -2.96240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61069e+03    1.04681e+05    2.79689e+05   -1.71952e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20986e+04   -1.72950e+06    3.48332e+05   -1.38117e+06   -1.06634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.12138e+02    4.91742e+01    3.64698e-06

           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43104e+03    1.86349e+04    1.25093e+04    1.18820e+03   -2.96623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48651e+03    1.04497e+05    2.78368e+05   -1.71706e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22950e+04   -1.72893e+06    3.47916e+05   -1.38101e+06   -1.06631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.11532e+02    4.10380e+01    3.48759e-06

           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54734e+03    1.86437e+04    1.24499e+04    1.04057e+03   -2.86220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46934e+03    1.04610e+05    2.78100e+05   -1.71780e+04   -2.14934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19980e+04   -1.73052e+06    3.46944e+05   -1.38357e+06   -1.06626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11369e+02   -2.11712e+02   -4.66964e+01    3.59092e-06

           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74947e+03    1.84343e+04    1.23790e+04    1.06164e+03   -2.95470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40242e+03    1.04276e+05    2.79219e+05   -1.71027e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21491e+04   -1.72828e+06    3.49444e+05   -1.37884e+06   -1.06624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.09862e+02   -5.02310e+01    3.63125e-06

           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71066e+03    1.84357e+04    1.25676e+04    1.09117e+03   -2.91256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37789e+03    1.04236e+05    2.79093e+05   -1.71484e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19844e+04   -1.72871e+06    3.48934e+05   -1.37977e+06   -1.06622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10986e+02   -4.98364e+01    3.68819e-06

           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56537e+03    1.82524e+04    1.22900e+04    1.08383e+03   -2.83561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49847e+03    1.04913e+05    2.81637e+05   -1.71445e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21906e+04   -1.72993e+06    3.50330e+05   -1.37960e+06   -1.06621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14408e+02   -2.10891e+02    1.31243e+02    3.66366e-06

           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53035e+03    1.81169e+04    1.24863e+04    1.06074e+03   -2.88762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52664e+03    1.04514e+05    2.77875e+05   -1.71752e+04   -2.14637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22890e+04   -1.72803e+06    3.49496e+05   -1.37854e+06   -1.06618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11646e+02   -2.72146e+01    3.72353e-06

           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.91580e+03    1.81494e+04    1.24860e+04    1.12812e+03   -2.97306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36398e+03    1.04410e+05    2.80143e+05   -1.71813e+04   -2.15126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20758e+04   -1.73075e+06    3.49393e+05   -1.38135e+06   -1.06615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13567e+02   -2.11795e+02   -6.08227e-01    3.61765e-06

           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62510e+03    1.82787e+04    1.22965e+04    1.07300e+03   -2.89902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47663e+03    1.04831e+05    2.78091e+05   -1.71602e+04   -2.14718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20206e+04   -1.72854e+06    3.48168e+05   -1.38037e+06   -1.06611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11276e+02    3.87632e+01    3.64704e-06

           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66839e+03    1.82922e+04    1.24259e+04    1.18820e+03   -2.83405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37946e+03    1.04126e+05    2.78658e+05   -1.71426e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21709e+04   -1.73028e+06    3.50858e+05   -1.37942e+06   -1.06609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14882e+02   -2.10844e+02   -1.01811e+02    3.71456e-06

           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46220e+03    1.80085e+04    1.24020e+04    1.05468e+03   -2.79008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44097e+03    1.04463e+05    2.79051e+05   -1.71618e+04   -2.14950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21298e+04   -1.73044e+06    3.49178e+05   -1.38126e+06   -1.06612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11315e+02    1.08072e+01    3.74077e-06

           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56345e+03    1.84189e+04    1.24388e+04    1.15482e+03   -2.95797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42054e+03    1.04705e+05    2.78689e+05   -1.71830e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21887e+04   -1.72952e+06    3.47927e+05   -1.38160e+06   -1.06601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.11837e+02   -2.97468e+01    3.50188e-06

           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66721e+03    1.82697e+04    1.23748e+04    1.09776e+03   -2.92595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46027e+03    1.04835e+05    2.80370e+05   -1.71440e+04   -2.15023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21882e+04   -1.72903e+06    3.49152e+05   -1.37988e+06   -1.06602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10878e+02   -1.58659e+01    3.69574e-06

           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59336e+03    1.83564e+04    1.23788e+04    1.04192e+03   -2.88886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45240e+03    1.04739e+05    2.76901e+05   -1.71779e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20395e+04   -1.73115e+06    3.48829e+05   -1.38232e+06   -1.06600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11710e+02   -1.40289e+02    3.65889e-06

           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48916e+03    1.81825e+04    1.24179e+04    1.13399e+03   -2.88479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57764e+03    1.04789e+05    2.80193e+05   -1.71616e+04   -2.15149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19238e+04   -1.73083e+06    3.49525e+05   -1.38130e+06   -1.06596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11310e+02    3.07159e+01    3.70904e-06

           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62102e+03    1.83041e+04    1.23272e+04    1.07774e+03   -2.91296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46136e+03    1.04641e+05    2.79833e+05   -1.71287e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21588e+04   -1.72751e+06    3.51040e+05   -1.37647e+06   -1.06596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15045e+02   -2.10501e+02    3.05533e+01    3.65885e-06

           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35491e+03    1.84098e+04    1.25392e+04    1.15979e+03   -3.02767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36451e+03    1.04352e+05    2.80145e+05   -1.71403e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20441e+04   -1.72944e+06    3.47559e+05   -1.38188e+06   -1.06589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11921e+02   -2.10786e+02   -1.71348e+01    3.68541e-06

           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67307e+03    1.84418e+04    1.23805e+04    1.13608e+03   -2.86055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45842e+03    1.04516e+05    2.77115e+05   -1.71546e+04   -2.14552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20655e+04   -1.72775e+06    3.48319e+05   -1.37943e+06   -1.06586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.11139e+02   -5.87436e+01    3.56849e-06

           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56266e+03    1.82310e+04    1.24872e+04    1.16922e+03   -2.90438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53245e+03    1.04613e+05    2.79600e+05   -1.71143e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22056e+04   -1.72804e+06    3.48426e+05   -1.37962e+06   -1.06579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.10149e+02    3.75169e+01    3.46787e-06

           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53372e+03    1.80983e+04    1.23829e+04    1.09294e+03   -2.94147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50481e+03    1.05177e+05    2.79408e+05   -1.71674e+04   -2.15250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18637e+04   -1.73255e+06    3.48246e+05   -1.38430e+06   -1.06577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11453e+02   -4.42421e+01    3.64554e-06

           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53227e+03    1.84572e+04    1.25199e+04    1.08828e+03   -3.01461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46246e+03    1.05016e+05    2.78245e+05   -1.71353e+04   -2.14897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21570e+04   -1.72964e+06    3.47021e+05   -1.38262e+06   -1.06568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11438e+02   -2.10664e+02   -7.90732e+01    3.49383e-06

           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45394e+03    1.79805e+04    1.24183e+04    1.09479e+03   -2.95804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49872e+03    1.04821e+05    2.81721e+05   -1.72013e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20414e+04   -1.73087e+06    3.47208e+05   -1.38366e+06   -1.06573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11606e+02   -2.12288e+02    9.46372e+01    3.61788e-06

           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35318e+03    1.81776e+04    1.23663e+04    1.11754e+03   -2.96901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47077e+03    1.04754e+05    2.80074e+05   -1.71581e+04   -2.15239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21066e+04   -1.73210e+06    3.47897e+05   -1.38420e+06   -1.06569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.11224e+02    9.93718e+00    3.76431e-06

           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54382e+03    1.80968e+04    1.25925e+04    1.08824e+03   -2.88388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59751e+03    1.05115e+05    2.80826e+05   -1.71726e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22124e+04   -1.72909e+06    3.47999e+05   -1.38109e+06   -1.06564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12316e+02   -2.11580e+02    1.04812e+02    3.83706e-06

           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83546e+03    1.82221e+04    1.24803e+04    1.17075e+03   -2.97338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37092e+03    1.04363e+05    2.77777e+05   -1.71469e+04   -2.14538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23591e+04   -1.72693e+06    3.49336e+05   -1.37759e+06   -1.06563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.10947e+02   -1.15493e+02    3.69417e-06

           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56489e+03    1.81716e+04    1.25363e+04    1.12292e+03   -2.98534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41471e+03    1.03900e+05    2.79090e+05   -1.71641e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21445e+04   -1.73026e+06    3.47517e+05   -1.38274e+06   -1.06561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11883e+02   -2.11370e+02    3.56524e+00    3.62167e-06

           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46655e+03    1.82356e+04    1.23736e+04    1.07889e+03   -2.94248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45585e+03    1.03929e+05    2.77993e+05   -1.71659e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20834e+04   -1.73155e+06    3.48794e+05   -1.38276e+06   -1.06561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.11417e+02   -4.27390e+01    3.56920e-06

           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38582e+03    1.81579e+04    1.25015e+04    1.13318e+03   -2.86509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41521e+03    1.04257e+05    2.81052e+05   -1.71554e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21166e+04   -1.73058e+06    3.47458e+05   -1.38312e+06   -1.06557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.11158e+02    8.71082e+01    3.60772e-06

           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51601e+03    1.82197e+04    1.24424e+04    1.03592e+03   -2.95617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57433e+03    1.04128e+05    2.78990e+05   -1.71908e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21841e+04   -1.73169e+06    3.48012e+05   -1.38368e+06   -1.06550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.12029e+02   -3.81815e+01    3.55249e-06

           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44215e+03    1.84143e+04    1.25565e+04    1.04575e+03   -2.97672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47210e+03    1.04260e+05    2.79434e+05   -1.71694e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20786e+04   -1.72893e+06    3.48404e+05   -1.38053e+06   -1.06549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11501e+02    2.62644e+01    3.62245e-06

           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68745e+03    1.84782e+04    1.23323e+04    1.06531e+03   -2.85979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48909e+03    1.04695e+05    2.80252e+05   -1.71613e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20281e+04   -1.72904e+06    3.48684e+05   -1.38036e+06   -1.06545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.11302e+02    1.07142e+02    3.62106e-06

           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53983e+03    1.82318e+04    1.23595e+04    9.88166e+02   -2.93862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47387e+03    1.04113e+05    2.77808e+05   -1.71795e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18299e+04   -1.73146e+06    3.47226e+05   -1.38423e+06   -1.06543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11622e+02   -2.11751e+02   -6.54990e+01    3.52936e-06

           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54993e+03    1.85498e+04    1.24909e+04    1.10010e+03   -2.95234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47692e+03    1.04101e+05    2.80332e+05   -1.71691e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21316e+04   -1.73090e+06    3.49085e+05   -1.38182e+06   -1.06539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11495e+02    2.96988e+01    3.64473e-06

           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42538e+03    1.86028e+04    1.25281e+04    1.10873e+03   -2.85739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51230e+03    1.03945e+05    2.77744e+05   -1.71246e+04   -2.14413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21577e+04   -1.72609e+06    3.49738e+05   -1.37635e+06   -1.06539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13877e+02   -2.10401e+02   -3.68212e+01    3.75117e-06

           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47895e+03    1.78843e+04    1.23669e+04    1.09359e+03   -2.99121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49176e+03    1.04025e+05    2.79263e+05   -1.71651e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21429e+04   -1.73361e+06    3.50424e+05   -1.38318e+06   -1.06537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14492e+02   -2.11396e+02   -2.32109e+01    3.59213e-06

           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25734e+03    1.83004e+04    1.25369e+04    1.10345e+03   -3.02130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59543e+03    1.04120e+05    2.80644e+05   -1.72364e+04   -2.15315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19694e+04   -1.73288e+06    3.48596e+05   -1.38428e+06   -1.06529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.13153e+02    1.15395e+02    3.44919e-06

           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53813e+03    1.85034e+04    1.24217e+04    1.01916e+03   -2.98054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45506e+03    1.04616e+05    2.79080e+05   -1.71429e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21455e+04   -1.73025e+06    3.48679e+05   -1.38157e+06   -1.06525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10849e+02   -2.88506e+01    3.50812e-06

           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33036e+03    1.82811e+04    1.23645e+04    1.08232e+03   -2.93462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40596e+03    1.04210e+05    2.78895e+05   -1.71597e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21888e+04   -1.72934e+06    3.48798e+05   -1.38054e+06   -1.06527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11262e+02   -1.52713e+01    3.45770e-06

           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55469e+03    1.81239e+04    1.24907e+04    1.11114e+03   -2.81379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35614e+03    1.03846e+05    2.78394e+05   -1.71466e+04   -2.14709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20674e+04   -1.72911e+06    3.48607e+05   -1.38050e+06   -1.06524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10940e+02   -6.62206e+01    3.53179e-06

           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54240e+03    1.78158e+04    1.25269e+04    1.08202e+03   -2.97292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32871e+03    1.03938e+05    2.77802e+05   -1.71046e+04   -2.14631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22772e+04   -1.72907e+06    3.49789e+05   -1.37928e+06   -1.06522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.09910e+02   -1.51214e+02    3.59408e-06

           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41935e+03    1.83884e+04    1.24165e+04    1.13482e+03   -3.08011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53833e+03    1.03858e+05    2.80645e+05   -1.71343e+04   -2.15140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21755e+04   -1.73104e+06    3.49009e+05   -1.38203e+06   -1.06516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.10638e+02    1.31577e+00    3.68391e-06

           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54229e+03    1.84614e+04    1.25963e+04    1.08997e+03   -3.07478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39336e+03    1.03960e+05    2.77456e+05   -1.71177e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22163e+04   -1.72967e+06    3.48160e+05   -1.38151e+06   -1.06510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.10232e+02   -9.06113e+01    3.77927e-06

           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46993e+03    1.81595e+04    1.23945e+04    1.10419e+03   -2.98491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44509e+03    1.04080e+05    2.80529e+05   -1.71180e+04   -2.15146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20443e+04   -1.73134e+06    3.47380e+05   -1.38396e+06   -1.06508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11760e+02   -2.10239e+02   -1.28608e+01    3.63413e-06

           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50129e+03    1.78503e+04    1.25276e+04    1.12431e+03   -2.88620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49650e+03    1.04093e+05    2.79463e+05   -1.71767e+04   -2.15114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20254e+04   -1.73212e+06    3.49277e+05   -1.38285e+06   -1.06511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11681e+02   -1.87164e+01    3.72243e-06

           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65409e+03    1.83683e+04    1.25499e+04    1.25263e+03   -2.93536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46507e+03    1.03957e+05    2.76877e+05   -1.71159e+04   -2.14567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19558e+04   -1.72864e+06    3.48782e+05   -1.37986e+06   -1.06500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10186e+02   -1.41522e+02    3.74503e-06

           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67168e+03    1.83371e+04    1.24650e+04    1.07921e+03   -2.93729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54737e+03    1.04046e+05    2.78050e+05   -1.71795e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20451e+04   -1.72915e+06    3.46577e+05   -1.38257e+06   -1.06498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11039e+02   -2.11751e+02   -2.50732e+01    3.57895e-06

           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51980e+03    1.86730e+04    1.22746e+04    1.02350e+03   -2.83056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66132e+03    1.04386e+05    2.76556e+05   -1.71894e+04   -2.14528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19548e+04   -1.72825e+06    3.48842e+05   -1.37941e+06   -1.06497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11994e+02    3.64111e+01    3.68545e-06

           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55962e+03    1.88258e+04    1.26082e+04    1.09161e+03   -3.07512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37195e+03    1.04243e+05    2.77943e+05   -1.71571e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20316e+04   -1.72800e+06    3.49499e+05   -1.37850e+06   -1.06493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.11200e+02    2.87995e+01    3.60185e-06

           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56048e+03    1.82082e+04    1.25444e+04    1.07492e+03   -2.94343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57120e+03    1.04533e+05    2.78746e+05   -1.71462e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22330e+04   -1.73087e+06    3.48370e+05   -1.38250e+06   -1.06490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.10930e+02   -3.57200e+01    3.62038e-06

           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74040e+03    1.81903e+04    1.25984e+04    1.08920e+03   -3.11328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49313e+03    1.04229e+05    2.79362e+05   -1.71675e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20447e+04   -1.73031e+06    3.47882e+05   -1.38243e+06   -1.06483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.11456e+02   -4.99800e+01    3.64639e-06

           Step           Time
       49505000    99010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42570e+03    1.84911e+04    1.24115e+04    1.05958e+03   -2.84615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43030e+03    1.04144e+05    2.80496e+05   -1.71825e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22445e+04   -1.73109e+06    3.49970e+05   -1.38112e+06   -1.06486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14084e+02   -2.11825e+02    7.37663e+01    3.70338e-06

           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36182e+03    1.82655e+04    1.23809e+04    1.10764e+03   -2.95226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60776e+03    1.04423e+05    2.79462e+05   -1.71729e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21588e+04   -1.72879e+06    3.46838e+05   -1.38195e+06   -1.06476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11274e+02   -2.11588e+02    7.27398e+01    3.77546e-06

           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55834e+03    1.79625e+04    1.23964e+04    1.16172e+03   -2.90135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45537e+03    1.04771e+05    2.81338e+05   -1.71745e+04   -2.15257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21239e+04   -1.73088e+06    3.47087e+05   -1.38379e+06   -1.06475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11497e+02   -2.11626e+02    1.28818e+02    3.51118e-06

           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42712e+03    1.85446e+04    1.24475e+04    1.10404e+03   -3.01711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47073e+03    1.04375e+05    2.78831e+05   -1.71882e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20904e+04   -1.72936e+06    3.49922e+05   -1.37944e+06   -1.06474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.11964e+02    5.90789e+00    3.87538e-06

           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44490e+03    1.83256e+04    1.25624e+04    1.15375e+03   -2.97963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45007e+03    1.04328e+05    2.79704e+05   -1.71607e+04   -2.15134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19871e+04   -1.73152e+06    3.47892e+05   -1.38363e+06   -1.06473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.11287e+02   -3.65460e+01    3.60707e-06

           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36827e+03    1.82224e+04    1.23130e+04    9.95067e+02   -2.95760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46954e+03    1.04452e+05    2.79213e+05   -1.71906e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20585e+04   -1.73117e+06    3.46936e+05   -1.38423e+06   -1.06468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11362e+02   -2.12023e+02    7.32280e+01    3.78892e-06

           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62163e+03    1.84934e+04    1.24609e+04    1.05875e+03   -2.97010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49940e+03    1.04103e+05    2.79657e+05   -1.71627e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19916e+04   -1.73016e+06    3.48511e+05   -1.38165e+06   -1.06463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11337e+02    1.60423e+01    3.58658e-06

           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52962e+03    1.83898e+04    1.25452e+04    1.08779e+03   -2.95411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48588e+03    1.03563e+05    2.78690e+05   -1.71703e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21947e+04   -1.73039e+06    3.47013e+05   -1.38338e+06   -1.06464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11431e+02   -2.11524e+02   -3.99017e+01    3.69561e-06

           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56346e+03    1.81290e+04    1.26365e+04    1.02043e+03   -2.98134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52428e+03    1.04328e+05    2.81705e+05   -1.71611e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20835e+04   -1.73015e+06    3.49336e+05   -1.38082e+06   -1.06456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.11297e+02    1.17515e+02    3.84075e-06

           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83220e+03    1.83408e+04    1.24625e+04    1.13898e+03   -2.88421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40800e+03    1.03709e+05    2.81462e+05   -1.71404e+04   -2.15197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20220e+04   -1.73062e+06    3.49106e+05   -1.38152e+06   -1.06453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.10789e+02    4.52133e+01    3.62234e-06

           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57634e+03    1.84339e+04    1.26454e+04    1.20620e+03   -2.96917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50240e+03    1.03667e+05    2.76840e+05   -1.71052e+04   -2.14614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21971e+04   -1.72915e+06    3.48007e+05   -1.38114e+06   -1.06449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.09926e+02   -1.33755e+02    3.50718e-06

           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64181e+03    1.85636e+04    1.25527e+04    1.06428e+03   -2.93917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40617e+03    1.03917e+05    2.79412e+05   -1.71571e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22610e+04   -1.73150e+06    3.49323e+05   -1.38218e+06   -1.06449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11199e+02   -4.81455e+01    3.67814e-06

           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66969e+03    1.82847e+04    1.24252e+04    1.20021e+03   -2.91877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39627e+03    1.04218e+05    2.80572e+05   -1.71788e+04   -2.15104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21434e+04   -1.73023e+06    3.48807e+05   -1.38142e+06   -1.06442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11734e+02    7.75639e+01    3.72583e-06

           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65984e+03    1.83531e+04    1.25494e+04    1.04940e+03   -3.06176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55635e+03    1.04440e+05    2.77368e+05   -1.71779e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20838e+04   -1.72819e+06    3.48247e+05   -1.37994e+06   -1.06440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.11712e+02   -8.16582e+01    3.99534e-06

           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44699e+03    1.81944e+04    1.24951e+04    9.98009e+02   -2.99021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61977e+03    1.04040e+05    2.80301e+05   -1.71833e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19918e+04   -1.73170e+06    3.47107e+05   -1.38459e+06   -1.06437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11515e+02   -2.11844e+02    3.99327e+01    3.75947e-06

           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54111e+03    1.84132e+04    1.24895e+04    1.09634e+03   -3.00721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55567e+03    1.04116e+05    2.78011e+05   -1.71570e+04   -2.14532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22034e+04   -1.72705e+06    3.48368e+05   -1.37869e+06   -1.06435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11196e+02    6.37556e+01    3.86123e-06

           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51563e+03    1.85222e+04    1.22759e+04    1.03856e+03   -2.91309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55007e+03    1.04132e+05    2.77721e+05   -1.71930e+04   -2.14510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20051e+04   -1.72744e+06    3.49080e+05   -1.37836e+06   -1.06433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.12083e+02    1.13967e+01    3.60856e-06

           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46833e+03    1.81176e+04    1.24804e+04    1.08040e+03   -2.93108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65923e+03    1.04018e+05    2.76512e+05   -1.71750e+04   -2.14712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20375e+04   -1.73086e+06    3.48072e+05   -1.38279e+06   -1.06425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11639e+02   -4.96467e+01    3.79160e-06

           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58642e+03    1.82656e+04    1.22578e+04    1.00585e+03   -3.07030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36166e+03    1.04426e+05    2.81433e+05   -1.71709e+04   -2.15267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21740e+04   -1.73140e+06    3.49197e+05   -1.38221e+06   -1.06426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11539e+02    2.93650e+01    3.73467e-06

           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51502e+03    1.84566e+04    1.25510e+04    1.05354e+03   -3.00651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44096e+03    1.04365e+05    2.79113e+05   -1.72149e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21009e+04   -1.72911e+06    3.49542e+05   -1.37956e+06   -1.06419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.12623e+02    5.45803e+01    3.77813e-06

           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62362e+03    1.85846e+04    1.25061e+04    1.08663e+03   -2.78703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58017e+03    1.04033e+05    2.77842e+05   -1.71781e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21520e+04   -1.72975e+06    3.49253e+05   -1.38050e+06   -1.06416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11715e+02   -8.03489e+00    3.64128e-06

           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58931e+03    1.84200e+04    1.24860e+04    1.10712e+03   -2.99556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37118e+03    1.03721e+05    2.79911e+05   -1.71369e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.73063e+06    3.47546e+05   -1.38309e+06   -1.06413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.10702e+02   -2.02017e+01    3.62690e-06

           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44845e+03    1.84798e+04    1.25296e+04    1.03209e+03   -3.00900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45064e+03    1.03993e+05    2.77157e+05   -1.71407e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21286e+04   -1.72746e+06    3.48490e+05   -1.37897e+06   -1.06417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.10797e+02   -4.98535e+01    3.65259e-06

           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49898e+03    1.80888e+04    1.23280e+04    1.04113e+03   -2.95858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55800e+03    1.04178e+05    2.78822e+05   -1.71685e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21317e+04   -1.73134e+06    3.48896e+05   -1.38245e+06   -1.06412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11480e+02   -2.63663e+01    3.75313e-06

           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51571e+03    1.83500e+04    1.26885e+04    1.14582e+03   -2.98162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64001e+03    1.03972e+05    2.80585e+05   -1.71642e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21435e+04   -1.72868e+06    3.49965e+05   -1.37872e+06   -1.06410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14080e+02   -2.11374e+02    1.19659e+02    3.78669e-06

           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62204e+03    1.82822e+04    1.25205e+04    1.06494e+03   -2.98539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33221e+03    1.04077e+05    2.79400e+05   -1.71486e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21445e+04   -1.72986e+06    3.51277e+05   -1.37859e+06   -1.06410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15257e+02   -2.10991e+02   -9.91815e+00    3.93500e-06

           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63522e+03    1.82072e+04    1.25173e+04    1.05520e+03   -2.94433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58878e+03    1.03987e+05    2.77814e+05   -1.71417e+04   -2.14699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19668e+04   -1.72931e+06    3.49081e+05   -1.38023e+06   -1.06407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10820e+02   -7.15527e+01    3.74247e-06

           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56397e+03    1.83391e+04    1.24213e+04    1.06644e+03   -3.01122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39834e+03    1.04190e+05    2.78482e+05   -1.71743e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22056e+04   -1.72976e+06    3.48823e+05   -1.38094e+06   -1.06401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11621e+02   -1.97360e+01    3.68669e-06

           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44239e+03    1.82907e+04    1.25803e+04    1.18111e+03   -3.03544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48879e+03    1.04641e+05    2.80002e+05   -1.71703e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19266e+04   -1.73002e+06    3.49222e+05   -1.38079e+06   -1.06396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.11524e+02    5.26904e+01    3.69301e-06

           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66481e+03    1.80139e+04    1.23274e+04    1.15924e+03   -2.90188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49183e+03    1.04123e+05    2.80550e+05   -1.71885e+04   -2.15243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21862e+04   -1.73200e+06    3.48969e+05   -1.38303e+06   -1.06391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11972e+02    5.26003e+01    3.68804e-06

           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45498e+03    1.82383e+04    1.23106e+04    1.10422e+03   -2.99909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46224e+03    1.04267e+05    2.78448e+05   -1.71810e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21601e+04   -1.73078e+06    3.48987e+05   -1.38180e+06   -1.06394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11787e+02   -1.20242e+01    3.71145e-06

           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32670e+03    1.81767e+04    1.25646e+04    9.97480e+02   -2.95132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50195e+03    1.03566e+05    2.80462e+05   -1.71789e+04   -2.15153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19368e+04   -1.73213e+06    3.47688e+05   -1.38444e+06   -1.06392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.11736e+02    7.74663e+01    3.73254e-06

           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92081e+03    1.82414e+04    1.24569e+04    1.08163e+03   -3.00729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43778e+03    1.04271e+05    2.77705e+05   -1.71584e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20657e+04   -1.72968e+06    3.48405e+05   -1.38127e+06   -1.06384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11232e+02   -1.63646e+02    3.72668e-06

           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59440e+03    1.85261e+04    1.25410e+04    1.05307e+03   -2.98271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43889e+03    1.03266e+05    2.78322e+05   -1.71794e+04   -2.14821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20532e+04   -1.73058e+06    3.46758e+05   -1.38382e+06   -1.06385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11202e+02   -2.11748e+02   -6.93688e+01    3.77561e-06

           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46884e+03    1.81437e+04    1.24458e+04    1.06432e+03   -2.88554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53687e+03    1.03942e+05    2.78728e+05   -1.71908e+04   -2.14959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20629e+04   -1.73128e+06    3.50337e+05   -1.38094e+06   -1.06382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14414e+02   -2.12029e+02    4.89590e+01    3.68820e-06

           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52765e+03    1.83947e+04    1.24369e+04    1.01061e+03   -2.84295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43780e+03    1.03667e+05    2.79615e+05   -1.71605e+04   -2.14882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21610e+04   -1.72958e+06    3.48133e+05   -1.38144e+06   -1.06377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.11282e+02    6.67185e+01    3.81973e-06

           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46729e+03    1.85014e+04    1.22891e+04    1.07583e+03   -2.94365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51746e+03    1.04255e+05    2.77756e+05   -1.71592e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20223e+04   -1.73055e+06    3.47969e+05   -1.38258e+06   -1.06374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11250e+02   -3.60023e+01    3.61169e-06

           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56000e+03    1.84421e+04    1.24605e+04    1.06075e+03   -2.97344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45670e+03    1.04278e+05    2.79269e+05   -1.71525e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21780e+04   -1.72996e+06    3.48002e+05   -1.38196e+06   -1.06371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.11086e+02   -4.51868e+01    3.57689e-06

           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28337e+03    1.80454e+04    1.24211e+04    1.09989e+03   -2.94190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50362e+03    1.04366e+05    2.79606e+05   -1.71343e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20467e+04   -1.73213e+06    3.50746e+05   -1.38138e+06   -1.06374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14781e+02   -2.10639e+02   -1.22922e+01    3.60251e-06

           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46700e+03    1.78762e+04    1.24477e+04    1.03841e+03   -2.96486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55766e+03    1.04511e+05    2.78702e+05   -1.71951e+04   -2.15265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19521e+04   -1.73426e+06    3.51041e+05   -1.38322e+06   -1.06370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15046e+02   -2.12136e+02   -4.01394e+01    3.82807e-06

           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76712e+03    1.82137e+04    1.23626e+04    1.11618e+03   -2.90145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43102e+03    1.04102e+05    2.78645e+05   -1.71729e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23068e+04   -1.72986e+06    3.47460e+05   -1.38240e+06   -1.06359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.11587e+02   -1.05793e+00    3.62888e-06

           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58358e+03    1.83927e+04    1.24431e+04    1.07519e+03   -2.94140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37682e+03    1.04349e+05    2.77868e+05   -1.71292e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20408e+04   -1.72877e+06    3.47258e+05   -1.38151e+06   -1.06354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11651e+02   -2.10513e+02   -8.46021e+01    3.59616e-06

           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34517e+03    1.83266e+04    1.23208e+04    1.16378e+03   -2.89880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52274e+03    1.04161e+05    2.79255e+05   -1.71917e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19511e+04   -1.73111e+06    3.49863e+05   -1.38125e+06   -1.06350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.12050e+02    2.32137e+01    3.79199e-06

           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56132e+03    1.85398e+04    1.22552e+04    1.08068e+03   -3.04939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49110e+03    1.04232e+05    2.76766e+05   -1.71834e+04   -2.14748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20241e+04   -1.73076e+06    3.48330e+05   -1.38243e+06   -1.06347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11845e+02   -1.16962e+02    3.68653e-06

           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48787e+03    1.82255e+04    1.25364e+04    1.06609e+03   -2.93798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44327e+03    1.04327e+05    2.78300e+05   -1.71813e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21021e+04   -1.72976e+06    3.48032e+05   -1.38173e+06   -1.06343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.11795e+02    1.52802e+01    3.61081e-06

           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51822e+03    1.85468e+04    1.25122e+04    1.24902e+03   -3.00808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49632e+03    1.04233e+05    2.78364e+05   -1.71645e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19824e+04   -1.72830e+06    3.49978e+05   -1.37832e+06   -1.06338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14092e+02   -2.11381e+02    4.01543e+00    3.73531e-06

           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56055e+03    1.86507e+04    1.21765e+04    1.07206e+03   -2.89354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43798e+03    1.03920e+05    2.78197e+05   -1.71174e+04   -2.14862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.73053e+06    3.49010e+05   -1.38152e+06   -1.06337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.10224e+02   -1.16135e+02    3.75297e-06

           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37559e+03    1.82093e+04    1.23356e+04    1.04621e+03   -3.02203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53038e+03    1.04224e+05    2.80332e+05   -1.71343e+04   -2.15081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20180e+04   -1.73090e+06    3.48625e+05   -1.38227e+06   -1.06336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.10638e+02   -2.94257e+01    3.70123e-06

           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58299e+03    1.82843e+04    1.24285e+04    9.80048e+02   -2.97056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39087e+03    1.04184e+05    2.75983e+05   -1.71497e+04   -2.14506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21988e+04   -1.72915e+06    3.46205e+05   -1.38294e+06   -1.06330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.11016e+02   -1.49679e+02    3.55149e-06

           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59787e+03    1.85589e+04    1.24726e+04    1.19336e+03   -3.01762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46779e+03    1.03541e+05    2.76709e+05   -1.71674e+04   -2.14552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21235e+04   -1.72904e+06    3.49886e+05   -1.37915e+06   -1.06332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11453e+02   -8.05779e+01    3.73503e-06

           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65506e+03    1.83773e+04    1.24027e+04    1.14590e+03   -2.95952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44756e+03    1.04234e+05    2.78227e+05   -1.71490e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20941e+04   -1.73025e+06    3.48582e+05   -1.38167e+06   -1.06327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11001e+02   -6.41569e+01    3.62610e-06

           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49718e+03    1.80561e+04    1.22590e+04    1.06716e+03   -3.00274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65951e+03    1.04252e+05    2.80440e+05   -1.72138e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21244e+04   -1.73147e+06    3.48322e+05   -1.38315e+06   -1.06322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.12595e+02    1.28027e+02    3.74946e-06

           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44171e+03    1.82370e+04    1.24402e+04    1.11577e+03   -2.86137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51679e+03    1.04628e+05    2.76502e+05   -1.71676e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19830e+04   -1.73118e+06    3.49694e+05   -1.38149e+06   -1.06325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.11458e+02   -1.29394e+02    3.63884e-06

           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34745e+03    1.80063e+04    1.22918e+04    1.10975e+03   -2.99810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47692e+03    1.04502e+05    2.80845e+05   -1.71354e+04   -2.15212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22617e+04   -1.73142e+06    3.48320e+05   -1.38310e+06   -1.06320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10667e+02   -2.97774e+01    3.75174e-06

           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58261e+03    1.82740e+04    1.24304e+04    1.04447e+03   -2.97673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46522e+03    1.04306e+05    2.80737e+05   -1.71939e+04   -2.15229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19576e+04   -1.73166e+06    3.48714e+05   -1.38295e+06   -1.06316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.12105e+02    1.62023e+01    3.65988e-06

           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60608e+03    1.81976e+04    1.26923e+04    1.12054e+03   -3.04665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55114e+03    1.04408e+05    2.78871e+05   -1.71860e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21137e+04   -1.72859e+06    3.50236e+05   -1.37835e+06   -1.06313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14323e+02   -2.11910e+02    3.13160e+01    3.76383e-06

           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84124e+03    1.84284e+04    1.25519e+04    1.00862e+03   -2.99289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50192e+03    1.03930e+05    2.79151e+05   -1.71827e+04   -2.14820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21058e+04   -1.72886e+06    3.49801e+05   -1.37906e+06   -1.06308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.11830e+02    6.94528e+01    3.73776e-06

           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70767e+03    1.85849e+04    1.23901e+04    1.03550e+03   -3.02375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42578e+03    1.04570e+05    2.78494e+05   -1.71405e+04   -2.14869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22786e+04   -1.72937e+06    3.50289e+05   -1.37908e+06   -1.06309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14371e+02   -2.10792e+02   -5.32395e+01    3.76972e-06

           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71719e+03    1.83671e+04    1.25026e+04    1.12654e+03   -3.04294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49628e+03    1.04321e+05    2.78339e+05   -1.71196e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21064e+04   -1.72790e+06    3.49550e+05   -1.37835e+06   -1.06304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.10277e+02   -5.50644e+01    3.50783e-06

           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70631e+03    1.86332e+04    1.23903e+04    1.12040e+03   -2.96990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46367e+03    1.03636e+05    2.76995e+05   -1.71825e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23219e+04   -1.72828e+06    3.49486e+05   -1.37880e+06   -1.06300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.11823e+02   -3.48096e+01    3.58737e-06

           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52493e+03    1.85356e+04    1.23655e+04    1.10052e+03   -2.92787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48663e+03    1.04190e+05    2.78357e+05   -1.71000e+04   -2.14656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21947e+04   -1.72783e+06    3.48123e+05   -1.37971e+06   -1.06297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.09798e+02   -4.61400e+01    3.79880e-06

           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44607e+03    1.80999e+04    1.24925e+04    1.13937e+03   -2.99583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51052e+03    1.04221e+05    2.80438e+05   -1.71820e+04   -2.15200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19544e+04   -1.73187e+06    3.47927e+05   -1.38395e+06   -1.06298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.11811e+02    7.73171e+01    3.65610e-06

           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77868e+03    1.79172e+04    1.23984e+04    1.08081e+03   -2.98595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45090e+03    1.03895e+05    2.79715e+05   -1.71435e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23645e+04   -1.73039e+06    3.49925e+05   -1.38046e+06   -1.06294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14044e+02   -2.10865e+02   -2.48320e+01    3.76429e-06

           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46656e+03    1.83320e+04    1.22670e+04    1.10992e+03   -2.95916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60232e+03    1.03876e+05    2.79330e+05   -1.71580e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22382e+04   -1.72790e+06    3.48242e+05   -1.37965e+06   -1.06286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.11221e+02    5.68437e+01    3.64590e-06

           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47262e+03    1.85098e+04    1.25691e+04    1.07207e+03   -3.04930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37586e+03    1.04302e+05    2.80256e+05   -1.72178e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23527e+04   -1.72924e+06    3.47542e+05   -1.38170e+06   -1.06281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11906e+02   -2.12696e+02    5.89269e+01    3.61054e-06

           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59606e+03    1.80876e+04    1.25334e+04    1.11432e+03   -2.90519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42421e+03    1.03657e+05    2.80937e+05   -1.71451e+04   -2.15183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20951e+04   -1.73143e+06    3.48369e+05   -1.38306e+06   -1.06282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.10904e+02   -1.15729e+01    3.63972e-06

           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37005e+03    1.79360e+04    1.26470e+04    1.04844e+03   -3.00113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58142e+03    1.04279e+05    2.78321e+05   -1.71480e+04   -2.14916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21589e+04   -1.73097e+06    3.48249e+05   -1.38272e+06   -1.06278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.10977e+02   -3.29029e+01    3.76534e-06

           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49029e+03    1.85596e+04    1.26843e+04    1.07553e+03   -3.03504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54040e+03    1.04352e+05    2.79509e+05   -1.71537e+04   -2.14918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21397e+04   -1.72902e+06    3.50118e+05   -1.37891e+06   -1.06274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14217e+02   -2.11116e+02    4.78141e+01    3.67828e-06

           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33626e+03    1.81026e+04    1.25256e+04    1.12674e+03   -3.02228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55405e+03    1.04534e+05    2.78117e+05   -1.71723e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21111e+04   -1.73060e+06    3.48779e+05   -1.38182e+06   -1.06273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11574e+02   -5.41178e+01    3.59460e-06

           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52779e+03    1.82217e+04    1.23736e+04    9.90616e+02   -3.00708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43469e+03    1.04019e+05    2.78467e+05   -1.71668e+04   -2.14659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22199e+04   -1.72851e+06    3.49042e+05   -1.37946e+06   -1.06270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11437e+02    4.45105e+01    3.71366e-06

           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45268e+03    1.79132e+04    1.24369e+04    1.05586e+03   -2.90336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61619e+03    1.04209e+05    2.77435e+05   -1.71005e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21652e+04   -1.73226e+06    3.48660e+05   -1.38360e+06   -1.06266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.09810e+02   -9.28012e+01    3.70383e-06

           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47081e+03    1.80383e+04    1.22257e+04    1.10586e+03   -2.94297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53277e+03    1.04255e+05    2.78828e+05   -1.71603e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21234e+04   -1.73126e+06    3.47852e+05   -1.38341e+06   -1.06261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.11278e+02   -6.10180e+00    3.54380e-06

           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45493e+03    1.83338e+04    1.23758e+04    1.04396e+03   -2.95485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49600e+03    1.04388e+05    2.81425e+05   -1.71740e+04   -2.15342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19860e+04   -1.73205e+06    3.49211e+05   -1.38284e+06   -1.06258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11615e+02    1.03285e+02    3.57564e-06

           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74492e+03    1.84564e+04    1.26012e+04    1.04072e+03   -2.92409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42922e+03    1.03828e+05    2.78181e+05   -1.71486e+04   -2.14698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22811e+04   -1.72849e+06    3.49197e+05   -1.37929e+06   -1.06256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10990e+02   -7.08738e+01    3.77428e-06

Writing checkpoint, step 49871500 at Thu Dec 14 09:59:24 2023


           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68008e+03    1.79077e+04    1.23660e+04    1.09832e+03   -2.88474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61949e+03    1.04804e+05    2.77958e+05   -1.71899e+04   -2.14629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21582e+04   -1.72777e+06    3.47777e+05   -1.37999e+06   -1.06251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12117e+02   -2.12006e+02    3.25936e+01    3.71391e-06

           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71998e+03    1.84350e+04    1.24599e+04    1.11820e+03   -2.97704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45829e+03    1.04313e+05    2.81115e+05   -1.71939e+04   -2.15217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21195e+04   -1.73060e+06    3.48965e+05   -1.38163e+06   -1.06245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.12106e+02    4.28239e+01    3.72440e-06

           Step           Time
       49885000    99770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54899e+03    1.84896e+04    1.22790e+04    1.13838e+03   -2.93753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48740e+03    1.03836e+05    2.76833e+05   -1.71573e+04   -2.14703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21229e+04   -1.73038e+06    3.48058e+05   -1.38233e+06   -1.06240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.11205e+02   -8.92827e+01    3.80406e-06

           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34536e+03    1.83035e+04    1.24233e+04    1.14113e+03   -2.93356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45732e+03    1.04253e+05    2.80749e+05   -1.71702e+04   -2.15166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20297e+04   -1.73107e+06    3.49523e+05   -1.38154e+06   -1.06245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.11521e+02    7.42417e+01    3.67181e-06

           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26246e+03    1.86778e+04    1.25899e+04    1.07587e+03   -2.92814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59781e+03    1.04536e+05    2.79767e+05   -1.71756e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20137e+04   -1.72868e+06    3.46850e+05   -1.38182e+06   -1.06240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11284e+02   -2.11654e+02    1.02350e+02    3.72778e-06

           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47793e+03    1.86794e+04    1.24795e+04    1.07834e+03   -2.90779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40121e+03    1.04241e+05    2.80858e+05   -1.72021e+04   -2.15128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22117e+04   -1.72996e+06    3.48857e+05   -1.38110e+06   -1.06238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.12306e+02    1.09565e+02    3.75084e-06

           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46335e+03    1.81331e+04    1.25942e+04    1.10058e+03   -2.99377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45060e+03    1.04000e+05    2.77929e+05   -1.71681e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20941e+04   -1.73135e+06    3.49148e+05   -1.38220e+06   -1.06237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.11469e+02   -8.74576e+00    3.69705e-06

           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36846e+03    1.88923e+04    1.24287e+04    1.12985e+03   -3.00092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55881e+03    1.03975e+05    2.78589e+05   -1.71339e+04   -2.14485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22947e+04   -1.72575e+06    3.50920e+05   -1.37483e+06   -1.06231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14937e+02   -2.10629e+02    3.71467e+01    3.72946e-06

           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55042e+03    1.85884e+04    1.23219e+04    1.06578e+03   -2.89395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41272e+03    1.04178e+05    2.78674e+05   -1.71506e+04   -2.14915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21601e+04   -1.73024e+06    3.49477e+05   -1.38076e+06   -1.06228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13642e+02   -2.11038e+02   -9.59920e+01    3.88973e-06

           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31565e+03    1.84187e+04    1.24520e+04    1.02037e+03   -2.87910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47372e+03    1.04024e+05    2.80022e+05   -1.71853e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20202e+04   -1.73069e+06    3.47977e+05   -1.38271e+06   -1.06225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11893e+02    9.56196e+01    3.63588e-06

           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62541e+03    1.84696e+04    1.26357e+04    1.20054e+03   -3.00259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47076e+03    1.04259e+05    2.73874e+05   -1.72346e+04   -2.14340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20590e+04   -1.72904e+06    3.47174e+05   -1.38187e+06   -1.06215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11575e+02   -2.13108e+02   -1.69981e+02    3.71615e-06

           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46624e+03    1.81811e+04    1.25435e+04    1.14247e+03   -2.96647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56259e+03    1.04087e+05    2.75885e+05   -1.71630e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22015e+04   -1.73001e+06    3.48775e+05   -1.38124e+06   -1.06215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11343e+02   -2.77785e+01    3.86633e-06

           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54575e+03    1.81757e+04    1.23606e+04    1.13692e+03   -2.90201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42599e+03    1.03993e+05    2.79582e+05   -1.71489e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22258e+04   -1.72980e+06    3.48502e+05   -1.38130e+06   -1.06215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10997e+02    1.13817e+01    3.80090e-06

           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43587e+03    1.83417e+04    1.24449e+04    1.09345e+03   -2.88688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51522e+03    1.04037e+05    2.79203e+05   -1.71296e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20352e+04   -1.73013e+06    3.48660e+05   -1.38147e+06   -1.06208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.10522e+02    2.58791e+00    3.80101e-06

           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71600e+03    1.82772e+04    1.24543e+04    1.10708e+03   -2.94623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45141e+03    1.03977e+05    2.77226e+05   -1.71563e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20724e+04   -1.73119e+06    3.51031e+05   -1.38016e+06   -1.06209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15037e+02   -2.11179e+02   -1.33576e+02    3.54323e-06

           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49145e+03    1.83797e+04    1.26167e+04    1.13022e+03   -2.95299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42308e+03    1.04249e+05    2.78770e+05   -1.71644e+04   -2.14802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21693e+04   -1.72891e+06    3.49313e+05   -1.37960e+06   -1.06200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.11379e+02    3.14257e+00    3.67088e-06

           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38397e+03    1.78443e+04    1.23262e+04    1.02976e+03   -2.92396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50533e+03    1.04449e+05    2.80615e+05   -1.71876e+04   -2.15180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20339e+04   -1.73173e+06    3.47904e+05   -1.38383e+06   -1.06201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12231e+02   -2.11950e+02    1.28218e+02    3.63734e-06

           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75594e+03    1.83102e+04    1.23515e+04    1.05193e+03   -3.03683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35739e+03    1.04271e+05    2.79989e+05   -1.71786e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22029e+04   -1.72998e+06    3.50022e+05   -1.37996e+06   -1.06197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14131e+02   -2.11728e+02    4.48196e+00    3.83466e-06

           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42348e+03    1.85631e+04    1.22430e+04    9.97675e+02   -2.85392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51110e+03    1.03997e+05    2.81929e+05   -1.71719e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21626e+04   -1.72910e+06    3.46273e+05   -1.38283e+06   -1.06191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.11563e+02    1.20128e+02    3.62534e-06

           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35270e+03    1.83706e+04    1.23399e+04    1.11931e+03   -2.88549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51518e+03    1.03962e+05    2.76647e+05   -1.71519e+04   -2.14815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22899e+04   -1.73159e+06    3.48203e+05   -1.38338e+06   -1.06192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.11071e+02   -1.08063e+02    3.86595e-06

           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67877e+03    1.80843e+04    1.24588e+04    1.12615e+03   -2.96781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61581e+03    1.04229e+05    2.78059e+05   -1.71476e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21006e+04   -1.72936e+06    3.48559e+05   -1.38080e+06   -1.06191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10965e+02   -7.43237e+01    3.68148e-06

           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55571e+03    1.82616e+04    1.24575e+04    1.03472e+03   -2.96911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46958e+03    1.04139e+05    2.79853e+05   -1.71174e+04   -2.14742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21156e+04   -1.72762e+06    3.49476e+05   -1.37815e+06   -1.06187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.10225e+02    1.73959e+01    3.66470e-06

           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61653e+03    1.83453e+04    1.23575e+04    1.04919e+03   -2.94814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45474e+03    1.03743e+05    2.77488e+05   -1.71688e+04   -2.14672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19374e+04   -1.72985e+06    3.48321e+05   -1.38152e+06   -1.06182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.11486e+02   -2.64951e+01    3.66451e-06

           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75541e+03    1.84984e+04    1.25426e+04    1.09108e+03   -2.99606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52644e+03    1.03897e+05    2.77842e+05   -1.71768e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19636e+04   -1.72963e+06    3.50459e+05   -1.37917e+06   -1.06183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14523e+02   -2.11685e+02   -4.26083e+01    3.73632e-06

           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60943e+03    1.83303e+04    1.23420e+04    1.05926e+03   -2.96061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49573e+03    1.04121e+05    2.79389e+05   -1.71593e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22820e+04   -1.72944e+06    3.48023e+05   -1.38142e+06   -1.06176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.11253e+02    1.96463e+01    3.77710e-06

           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86096e+03    1.83157e+04    1.25675e+04    1.15714e+03   -2.93259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46084e+03    1.03435e+05    2.79312e+05   -1.71520e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20303e+04   -1.73004e+06    3.48329e+05   -1.38171e+06   -1.06170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11073e+02    5.98502e+00    3.80420e-06

           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83132e+03    1.78566e+04    1.25418e+04    1.10224e+03   -2.89001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46113e+03    1.03862e+05    2.77595e+05   -1.71479e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21954e+04   -1.73111e+06    3.47675e+05   -1.38344e+06   -1.06176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.10973e+02   -1.33172e+02    3.64603e-06

           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46974e+03    1.87609e+04    1.24689e+04    1.11557e+03   -2.99371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35133e+03    1.03552e+05    2.78926e+05   -1.71462e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21508e+04   -1.73016e+06    3.48813e+05   -1.38134e+06   -1.06169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10930e+02   -5.14138e+01    3.70110e-06

           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39495e+03    1.84461e+04    1.26103e+04    1.12908e+03   -2.92967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55813e+03    1.03820e+05    2.80671e+05   -1.71969e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.73048e+06    3.50216e+05   -1.38026e+06   -1.06168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14305e+02   -2.12178e+02    1.07779e+02    3.78456e-06

           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80712e+03    1.82896e+04    1.24687e+04    1.05546e+03   -3.03057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39844e+03    1.03285e+05    2.79814e+05   -1.71547e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20314e+04   -1.72895e+06    3.48447e+05   -1.38050e+06   -1.06167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11139e+02    3.71411e+01    3.83105e-06

           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55465e+03    1.83536e+04    1.24545e+04    1.18750e+03   -2.92587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63207e+03    1.03484e+05    2.80976e+05   -1.71951e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21142e+04   -1.72886e+06    3.49144e+05   -1.37971e+06   -1.06161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.12134e+02    9.73500e+01    3.72311e-06

           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65888e+03    1.79459e+04    1.25195e+04    1.13753e+03   -3.04870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42853e+03    1.04736e+05    2.78983e+05   -1.71574e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22489e+04   -1.72776e+06    3.49287e+05   -1.37847e+06   -1.06162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11205e+02    1.50129e+01    3.68817e-06

           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42411e+03    1.84899e+04    1.23907e+04    1.06037e+03   -2.90020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54161e+03    1.04088e+05    2.79434e+05   -1.71433e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24100e+04   -1.72993e+06    3.47631e+05   -1.38230e+06   -1.06158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11985e+02   -2.10861e+02    6.65793e+01    3.57739e-06

           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67131e+03    1.80144e+04    1.24715e+04    1.06160e+03   -2.98732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54871e+03    1.04421e+05    2.78342e+05   -1.71482e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21008e+04   -1.72875e+06    3.49547e+05   -1.37921e+06   -1.06160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.10980e+02    3.39356e+00    3.86093e-06

           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55984e+03    1.84811e+04    1.25124e+04    1.12681e+03   -2.94551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48718e+03    1.03603e+05    2.80895e+05   -1.71534e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22880e+04   -1.73103e+06    3.48833e+05   -1.38220e+06   -1.06159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.11108e+02    2.03659e+01    3.91108e-06

           Step           Time
       50050000   100100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45033e+03    1.80075e+04    1.24765e+04    1.05020e+03   -3.08013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47024e+03    1.04474e+05    2.79944e+05   -1.71588e+04   -2.15311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20986e+04   -1.73337e+06    3.47831e+05   -1.38554e+06   -1.06156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.11242e+02   -4.38405e+01    3.65719e-06

           Step           Time
       50055000   100110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50612e+03    1.83766e+04    1.23317e+04    1.07985e+03   -2.87778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58428e+03    1.04391e+05    2.76912e+05   -1.71534e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22129e+04   -1.72762e+06    3.48136e+05   -1.37948e+06   -1.06144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11108e+02   -1.07346e+02    3.64195e-06

           Step           Time
       50060000   100120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44747e+03    1.83668e+04    1.23645e+04    1.09533e+03   -2.85177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54608e+03    1.04058e+05    2.78346e+05   -1.71503e+04   -2.14539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22764e+04   -1.72690e+06    3.47742e+05   -1.37915e+06   -1.06145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.11032e+02   -1.97866e+01    3.74324e-06

           Step           Time
       50065000   100130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46866e+03    1.83677e+04    1.23242e+04    1.01798e+03   -2.93221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49814e+03    1.04499e+05    2.79519e+05   -1.71687e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20323e+04   -1.73047e+06    3.48543e+05   -1.38192e+06   -1.06144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11486e+02    6.89283e+00    3.70447e-06

           Step           Time
       50070000   100140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49064e+03    1.81791e+04    1.23983e+04    1.02352e+03   -3.03424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52563e+03    1.04532e+05    2.77894e+05   -1.71763e+04   -2.14715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20627e+04   -1.72926e+06    3.48424e+05   -1.38083e+06   -1.06143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11671e+02    6.71917e+00    3.63526e-06

           Step           Time
       50075000   100150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34517e+03    1.86257e+04    1.24186e+04    1.17511e+03   -3.04854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50627e+03    1.04617e+05    2.78863e+05   -1.71892e+04   -2.14972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19919e+04   -1.73042e+06    3.47090e+05   -1.38333e+06   -1.06136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11499e+02   -2.11989e+02    1.87575e+01    3.72641e-06

           Step           Time
       50080000   100160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70109e+03    1.85700e+04    1.25223e+04    1.04082e+03   -3.13134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50684e+03    1.03901e+05    2.77809e+05   -1.71935e+04   -2.14732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20505e+04   -1.72954e+06    3.47834e+05   -1.38170e+06   -1.06135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12168e+02   -2.12094e+02   -6.09728e+00    3.71731e-06

           Step           Time
       50085000   100170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79598e+03    1.83406e+04    1.23697e+04    1.17242e+03   -2.89323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53402e+03    1.04345e+05    2.83216e+05   -1.71569e+04   -2.15239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20963e+04   -1.72857e+06    3.50113e+05   -1.37846e+06   -1.06135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14213e+02   -2.11194e+02    2.30876e+02    3.84148e-06

           Step           Time
       50090000   100180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65064e+03    1.80240e+04    1.24902e+04    1.11236e+03   -3.00727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46928e+03    1.04324e+05    2.78730e+05   -1.71400e+04   -2.14689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21611e+04   -1.72807e+06    3.48311e+05   -1.37976e+06   -1.06135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.10779e+02   -2.77917e+00    3.65665e-06

           Step           Time
       50095000   100190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49206e+03    1.83181e+04    1.24901e+04    1.11828e+03   -2.95538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55705e+03    1.04809e+05    2.79240e+05   -1.71352e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.72876e+06    3.49334e+05   -1.37943e+06   -1.06129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10662e+02    7.90022e+00    3.61691e-06

           Step           Time
       50100000   100200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19717e+03    1.80380e+04    1.24970e+04    1.12283e+03   -3.04835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35757e+03    1.04729e+05    2.80407e+05   -1.71578e+04   -2.15305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21139e+04   -1.73280e+06    3.47821e+05   -1.38498e+06   -1.06128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12156e+02   -2.11215e+02    2.01137e+01    3.57742e-06

           Step           Time
       50105000   100210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44515e+03    1.82913e+04    1.24813e+04    1.12757e+03   -3.01199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55346e+03    1.04665e+05    2.76620e+05   -1.71346e+04   -2.14538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22561e+04   -1.72808e+06    3.49754e+05   -1.37833e+06   -1.06123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.10646e+02   -5.68177e+01    3.78121e-06

           Step           Time
       50110000   100220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30481e+03    1.84907e+04    1.24480e+04    1.03792e+03   -2.95791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61862e+03    1.04679e+05    2.78187e+05   -1.71501e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21694e+04   -1.72818e+06    3.48613e+05   -1.37956e+06   -1.06121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.11026e+02    3.73588e+01    3.73292e-06

           Step           Time
       50115000   100230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22272e+03    1.80023e+04    1.25221e+04    1.13824e+03   -2.95297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62993e+03    1.04815e+05    2.78508e+05   -1.71766e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19865e+04   -1.72970e+06    3.47074e+05   -1.38262e+06   -1.06118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11485e+02   -2.11679e+02    3.75768e+01    3.63090e-06

           Step           Time
       50120000   100240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47900e+03    1.85692e+04    1.25750e+04    1.13298e+03   -2.94414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41649e+03    1.04804e+05    2.76643e+05   -1.71572e+04   -2.14490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20469e+04   -1.72734e+06    3.50255e+05   -1.37708e+06   -1.06115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14340e+02   -2.11203e+02   -6.43585e+01    3.73438e-06

           Step           Time
       50125000   100250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47411e+03    1.85406e+04    1.25473e+04    1.12578e+03   -2.90236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47680e+03    1.04471e+05    2.79128e+05   -1.71891e+04   -2.14797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20296e+04   -1.72827e+06    3.48725e+05   -1.37955e+06   -1.06109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.11986e+02    6.01124e+01    3.60006e-06

           Step           Time
       50130000   100260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57765e+03    1.81774e+04    1.23137e+04    1.14589e+03   -2.98033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49122e+03    1.04665e+05    2.79443e+05   -1.71795e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19900e+04   -1.72992e+06    3.49513e+05   -1.38041e+06   -1.06110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.11751e+02    3.23437e+01    3.63260e-06

           Step           Time
       50135000   100270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55407e+03    1.80841e+04    1.25103e+04    1.12328e+03   -2.97878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45887e+03    1.04828e+05    2.78242e+05   -1.72003e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.72979e+06    3.48320e+05   -1.38147e+06   -1.06109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.12263e+02   -1.53028e+01    3.66652e-06

           Step           Time
       50140000   100280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55277e+03    1.82223e+04    1.27054e+04    1.18751e+03   -2.90462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39688e+03    1.04393e+05    2.79279e+05   -1.71759e+04   -2.14954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22465e+04   -1.72964e+06    3.48913e+05   -1.38072e+06   -1.06106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11661e+02    9.66381e+00    3.54266e-06

           Step           Time
       50145000   100290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41775e+03    1.81949e+04    1.24991e+04    1.14414e+03   -2.93465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47772e+03    1.04302e+05    2.76260e+05   -1.71563e+04   -2.14553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21308e+04   -1.72920e+06    3.46989e+05   -1.38221e+06   -1.06098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11410e+02   -2.11180e+02   -4.17832e+01    3.70747e-06

           Step           Time
       50150000   100300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48167e+03    1.83008e+04    1.23744e+04    1.05912e+03   -2.96809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50744e+03    1.04621e+05    2.78945e+05   -1.71808e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21349e+04   -1.73093e+06    3.49713e+05   -1.38121e+06   -1.06099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.11783e+02    2.84447e+01    3.53794e-06

           Step           Time
       50155000   100310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56654e+03    1.80804e+04    1.24262e+04    1.14972e+03   -2.98574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39333e+03    1.04335e+05    2.77296e+05   -1.71669e+04   -2.14730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21277e+04   -1.73008e+06    3.47906e+05   -1.38217e+06   -1.06092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.11440e+02   -5.17753e+01    3.68510e-06

           Step           Time
       50160000   100320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62992e+03    1.85929e+04    1.24826e+04    1.09978e+03   -2.95432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48473e+03    1.04696e+05    2.77677e+05   -1.71798e+04   -2.14558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21647e+04   -1.72689e+06    3.48855e+05   -1.37803e+06   -1.06087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.11758e+02   -4.90585e+00    3.81085e-06

           Step           Time
       50165000   100330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77086e+03    1.83123e+04    1.25873e+04    1.17521e+03   -3.01774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50529e+03    1.04584e+05    2.77078e+05   -1.71139e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20291e+04   -1.72765e+06    3.49114e+05   -1.37854e+06   -1.06085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.10138e+02   -1.09248e+02    3.77733e-06

           Step           Time
       50170000   100340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72687e+03    1.82828e+04    1.24465e+04    1.05634e+03   -3.11550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64084e+03    1.04464e+05    2.78736e+05   -1.71851e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21842e+04   -1.72867e+06    3.49197e+05   -1.37947e+06   -1.06082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11888e+02    7.96583e+01    3.71089e-06

           Step           Time
       50175000   100350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65520e+03    1.82077e+04    1.26138e+04    1.05156e+03   -2.86376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44516e+03    1.04221e+05    2.78830e+05   -1.71769e+04   -2.14885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23137e+04   -1.72955e+06    3.50634e+05   -1.37892e+06   -1.06082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14681e+02   -2.11686e+02    6.61242e+00    3.66771e-06

           Step           Time
       50180000   100360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44210e+03    1.83581e+04    1.27284e+04    1.16120e+03   -2.97948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50994e+03    1.04348e+05    2.79017e+05   -1.72029e+04   -2.14824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20139e+04   -1.72884e+06    3.48147e+05   -1.38070e+06   -1.06075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.12327e+02    9.98205e+01    3.82161e-06

           Step           Time
       50185000   100370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69833e+03    1.81913e+04    1.26399e+04    1.14913e+03   -2.94119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43302e+03    1.03898e+05    2.76710e+05   -1.71624e+04   -2.14540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19749e+04   -1.72881e+06    3.50339e+05   -1.37847e+06   -1.06080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14416e+02   -2.11330e+02   -6.46077e+01    3.87403e-06

           Step           Time
       50190000   100380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68074e+03    1.83913e+04    1.24579e+04    1.17757e+03   -2.84327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46541e+03    1.04326e+05    2.79253e+05   -1.72057e+04   -2.15161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19125e+04   -1.73199e+06    3.48773e+05   -1.38322e+06   -1.06071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.12397e+02   -2.11489e+00    3.77925e-06

           Step           Time
       50195000   100390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55608e+03    1.81887e+04    1.25658e+04    1.02617e+03   -2.94317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60015e+03    1.04484e+05    2.80996e+05   -1.71959e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20305e+04   -1.73057e+06    3.51669e+05   -1.37890e+06   -1.06071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15610e+02   -2.12154e+02    1.17408e+02    3.76832e-06

           Step           Time
       50200000   100400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51025e+03    1.81972e+04    1.25020e+04    1.07058e+03   -2.88569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54457e+03    1.04304e+05    2.81911e+05   -1.71809e+04   -2.15347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22266e+04   -1.73127e+06    3.49096e+05   -1.38217e+06   -1.06066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11785e+02    1.22224e+02    3.76716e-06

           Step           Time
       50205000   100410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47676e+03    1.88714e+04    1.25410e+04    1.12907e+03   -2.91029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46154e+03    1.04117e+05    2.79090e+05   -1.71868e+04   -2.14717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19783e+04   -1.72761e+06    3.48912e+05   -1.37869e+06   -1.06061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11929e+02   -5.14222e+00    3.80185e-06

           Step           Time
       50210000   100420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53362e+03    1.82508e+04    1.25551e+04    1.14250e+03   -2.96603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50008e+03    1.04278e+05    2.78798e+05   -1.71701e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22525e+04   -1.72953e+06    3.49823e+05   -1.37971e+06   -1.06059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.11519e+02   -4.95640e+01    3.57255e-06

           Step           Time
       50215000   100430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70414e+03    1.81524e+04    1.25907e+04    1.12484e+03   -2.94762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52273e+03    1.04230e+05    2.79821e+05   -1.71877e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23196e+04   -1.72907e+06    3.49134e+05   -1.37994e+06   -1.06061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11952e+02    4.02052e+01    3.67438e-06

           Step           Time
       50220000   100440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69101e+03    1.86363e+04    1.23771e+04    1.06855e+03   -2.84171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39889e+03    1.03576e+05    2.76568e+05   -1.71276e+04   -2.14505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20267e+04   -1.72868e+06    3.48480e+05   -1.38020e+06   -1.06051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.10474e+02   -1.59783e+02    3.60640e-06

           Step           Time
       50225000   100450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46874e+03    1.84926e+04    1.23584e+04    1.12448e+03   -3.08951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41771e+03    1.03873e+05    2.78573e+05   -1.71942e+04   -2.14863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.73041e+06    3.48006e+05   -1.38241e+06   -1.06050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.12111e+02   -7.02872e+01    3.81177e-06

           Step           Time
       50230000   100460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48631e+03    1.84399e+04    1.23604e+04    1.03474e+03   -2.88713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53404e+03    1.04472e+05    2.78401e+05   -1.71300e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22758e+04   -1.72870e+06    3.48321e+05   -1.38038e+06   -1.06047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.10533e+02   -3.65892e+01    3.65784e-06

           Step           Time
       50235000   100470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58536e+03    1.85539e+04    1.24369e+04    1.07701e+03   -2.97897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49886e+03    1.04021e+05    2.81093e+05   -1.71558e+04   -2.15152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22364e+04   -1.73016e+06    3.48464e+05   -1.38169e+06   -1.06043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11168e+02    6.63998e+01    3.74393e-06

           Step           Time
       50240000   100480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46919e+03    1.80945e+04    1.25777e+04    1.18984e+03   -3.06261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43050e+03    1.04254e+05    2.77832e+05   -1.70980e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21372e+04   -1.72774e+06    3.48035e+05   -1.37970e+06   -1.06040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.09750e+02   -1.43648e+02    3.59023e-06

           Step           Time
       50245000   100490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53312e+03    1.80549e+04    1.24162e+04    1.13735e+03   -3.00253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44499e+03    1.04427e+05    2.78320e+05   -1.71787e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20900e+04   -1.73008e+06    3.50066e+05   -1.38002e+06   -1.06037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14170e+02   -2.11732e+02    3.68312e+00    3.75036e-06

           Step           Time
       50250000   100500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51225e+03    1.83979e+04    1.24155e+04    1.06003e+03   -3.00401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48182e+03    1.04308e+05    2.79253e+05   -1.71789e+04   -2.14835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20959e+04   -1.72901e+06    3.49024e+05   -1.37999e+06   -1.06030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.11735e+02    7.52559e+01    3.69456e-06

           Step           Time
       50255000   100510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50073e+03    1.83041e+04    1.23461e+04    1.10387e+03   -2.97750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43397e+03    1.04137e+05    2.79633e+05   -1.72276e+04   -2.15012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20001e+04   -1.73086e+06    3.49105e+05   -1.38176e+06   -1.06032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.12936e+02    4.93861e+01    3.62120e-06

           Step           Time
       50260000   100520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57744e+03    1.85227e+04    1.24270e+04    1.21958e+03   -3.04577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52683e+03    1.04482e+05    2.79669e+05   -1.71617e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20753e+04   -1.72996e+06    3.48958e+05   -1.38100e+06   -1.06024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11313e+02   -1.31464e+01    3.49368e-06

           Step           Time
       50265000   100530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42630e+03    1.81583e+04    1.25791e+04    1.20970e+03   -3.01170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54140e+03    1.04197e+05    2.78528e+05   -1.71654e+04   -2.14728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21658e+04   -1.72865e+06    3.48335e+05   -1.38031e+06   -1.06019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.11402e+02    1.36104e+01    3.77263e-06

           Step           Time
       50270000   100540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51076e+03    1.87953e+04    1.23682e+04    1.05916e+03   -3.02458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37946e+03    1.03845e+05    2.79379e+05   -1.72204e+04   -2.15116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19185e+04   -1.73215e+06    3.49199e+05   -1.38295e+06   -1.06017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.12758e+02   -4.30376e+01    3.57168e-06

           Step           Time
       50275000   100550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76278e+03    1.82666e+04    1.23967e+04    1.06903e+03   -3.08327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38449e+03    1.03749e+05    2.80197e+05   -1.71800e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22337e+04   -1.73076e+06    3.49152e+05   -1.38161e+06   -1.06016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11762e+02   -2.94371e+01    3.65985e-06

           Step           Time
       50280000   100560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55609e+03    1.82335e+04    1.24774e+04    1.05909e+03   -2.95349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47861e+03    1.04270e+05    2.78052e+05   -1.71518e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21259e+04   -1.72808e+06    3.48538e+05   -1.37955e+06   -1.06010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11070e+02   -4.92357e+01    3.63870e-06

           Step           Time
       50285000   100570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36336e+03    1.83884e+04    1.24910e+04    1.06371e+03   -2.93301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58740e+03    1.03718e+05    2.78819e+05   -1.71539e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21611e+04   -1.73001e+06    3.48673e+05   -1.38133e+06   -1.06011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11121e+02    1.52125e+01    3.63043e-06

           Step           Time
       50290000   100580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29183e+03    1.84031e+04    1.23035e+04    1.11240e+03   -2.86636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39669e+03    1.04437e+05    2.79115e+05   -1.71310e+04   -2.15181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20695e+04   -1.73267e+06    3.48332e+05   -1.38434e+06   -1.06003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.10558e+02   -4.65178e+01    3.60535e-06

           Step           Time
       50295000   100590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57409e+03    1.80671e+04    1.25743e+04    1.11255e+03   -2.98963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52539e+03    1.04459e+05    2.78962e+05   -1.71678e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19807e+04   -1.73114e+06    3.47636e+05   -1.38350e+06   -1.05999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.11462e+02   -8.98701e+01    3.73767e-06

           Step           Time
       50300000   100600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74333e+03    1.79454e+04    1.23574e+04    1.00585e+03   -2.95970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56035e+03    1.04154e+05    2.78925e+05   -1.71676e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20921e+04   -1.72993e+06    3.49010e+05   -1.38092e+06   -1.05997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11456e+02   -2.50175e+01    3.71072e-06

           Step           Time
       50305000   100610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51727e+03    1.79615e+04    1.25177e+04    1.10080e+03   -3.00920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59510e+03    1.04082e+05    2.78939e+05   -1.71814e+04   -2.15073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21397e+04   -1.73206e+06    3.45958e+05   -1.38611e+06   -1.05992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10484e+02   -2.11797e+02   -2.41383e+01    3.63086e-06

           Step           Time
       50310000   100620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59288e+03    1.83326e+04    1.24431e+04    1.06669e+03   -2.94400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51043e+03    1.04345e+05    2.81727e+05   -1.71859e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23406e+04   -1.72895e+06    3.50472e+05   -1.37848e+06   -1.05990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14535e+02   -2.11909e+02    1.78890e+02    3.67679e-06

           Step           Time
       50315000   100630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59052e+03    1.83157e+04    1.23683e+04    1.12484e+03   -2.99905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54457e+03    1.03999e+05    2.79191e+05   -1.72145e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21148e+04   -1.73078e+06    3.49061e+05   -1.38172e+06   -1.05987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.12613e+02    2.44837e+01    3.69835e-06

           Step           Time
       50320000   100640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45530e+03    1.82940e+04    1.25005e+04    1.08897e+03   -2.92519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56463e+03    1.04505e+05    2.75983e+05   -1.71728e+04   -2.14460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22781e+04   -1.72803e+06    3.48060e+05   -1.37997e+06   -1.05986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11585e+02   -5.36485e+01    3.54275e-06

           Step           Time
       50325000   100650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49970e+03    1.87784e+04    1.25240e+04    1.07577e+03   -2.97963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41967e+03    1.03768e+05    2.77144e+05   -1.71428e+04   -2.14515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.72784e+06    3.49353e+05   -1.37849e+06   -1.05979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.10847e+02   -1.28743e+02    3.59715e-06

           Step           Time
       50330000   100660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46676e+03    1.85018e+04    1.22359e+04    1.09794e+03   -2.93394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56391e+03    1.04414e+05    2.79144e+05   -1.71855e+04   -2.14904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20988e+04   -1.72964e+06    3.49886e+05   -1.37975e+06   -1.05975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11898e+02    6.82933e+01    3.79090e-06

           Step           Time
       50335000   100670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69352e+03    1.84843e+04    1.25548e+04    1.05577e+03   -2.90100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51360e+03    1.03854e+05    2.78488e+05   -1.71567e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21353e+04   -1.72626e+06    3.48918e+05   -1.37735e+06   -1.05970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11190e+02    5.77195e+01    3.70784e-06

           Step           Time
       50340000   100680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77586e+03    1.82118e+04    1.23399e+04    1.08518e+03   -2.94474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55649e+03    1.03951e+05    2.80379e+05   -1.71499e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21910e+04   -1.72976e+06    3.50476e+05   -1.37928e+06   -1.05970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14539e+02   -2.11022e+02    3.45095e+01    3.56803e-06

           Step           Time
       50345000   100690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65109e+03    1.84043e+04    1.24123e+04    1.10911e+03   -2.97646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41602e+03    1.03998e+05    2.76841e+05   -1.71458e+04   -2.14720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21644e+04   -1.73032e+06    3.48113e+05   -1.38221e+06   -1.05964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10922e+02   -9.78666e+01    3.45142e-06

           Step           Time
       50350000   100700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40414e+03    1.81193e+04    1.24832e+04    1.04214e+03   -3.07263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56066e+03    1.04638e+05    2.77434e+05   -1.71696e+04   -2.14691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22631e+04   -1.72921e+06    3.49396e+05   -1.37981e+06   -1.05964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.11507e+02   -2.44579e+01    3.61948e-06

           Step           Time
       50355000   100710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61164e+03    1.80558e+04    1.24830e+04    1.08126e+03   -2.99094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55415e+03    1.04276e+05    2.77905e+05   -1.71422e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21392e+04   -1.73009e+06    3.47424e+05   -1.38267e+06   -1.05958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11799e+02   -2.10832e+02   -2.92399e+01    3.61876e-06

           Step           Time
       50360000   100720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61772e+03    1.83010e+04    1.22929e+04    1.10801e+03   -2.93712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55451e+03    1.03790e+05    2.80745e+05   -1.71716e+04   -2.15094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20421e+04   -1.73059e+06    3.48641e+05   -1.38195e+06   -1.05959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11556e+02    6.89157e+01    3.52017e-06

           Step           Time
       50365000   100730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34710e+03    1.82590e+04    1.25099e+04    1.09557e+03   -3.01798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50661e+03    1.04457e+05    2.79799e+05   -1.71901e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20816e+04   -1.73211e+06    3.46468e+05   -1.38564e+06   -1.05954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10941e+02   -2.12012e+02   -1.38418e+01    3.52873e-06

           Step           Time
       50370000   100740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52207e+03    1.84917e+04    1.23168e+04    1.04845e+03   -3.00570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50840e+03    1.03676e+05    2.79767e+05   -1.71539e+04   -2.14872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21048e+04   -1.72944e+06    3.48074e+05   -1.38137e+06   -1.05948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11119e+02    9.70572e+00    3.74936e-06

           Step           Time
       50375000   100750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59524e+03    1.84226e+04    1.22839e+04    1.08736e+03   -2.92094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54905e+03    1.03993e+05    2.76419e+05   -1.71181e+04   -2.14394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20621e+04   -1.72756e+06    3.50090e+05   -1.37747e+06   -1.05950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14192e+02   -2.10241e+02   -7.46900e+01    3.66568e-06

           Step           Time
       50380000   100760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58160e+03    1.84876e+04    1.24901e+04    1.15465e+03   -3.02438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58099e+03    1.04077e+05    2.80275e+05   -1.71817e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21631e+04   -1.72845e+06    3.50075e+05   -1.37838e+06   -1.05944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.11804e+02    9.91158e+01    3.77740e-06

           Step           Time
       50385000   100770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45197e+03    1.85074e+04    1.25446e+04    1.03130e+03   -3.02555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47318e+03    1.04207e+05    2.77080e+05   -1.71579e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20212e+04   -1.73258e+06    3.47431e+05   -1.38515e+06   -1.05940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.11220e+02   -2.00172e+02    3.61698e-06

           Step           Time
       50390000   100780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52367e+03    1.82272e+04    1.26560e+04    1.10520e+03   -2.95786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57529e+03    1.04340e+05    2.81729e+05   -1.71701e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21222e+04   -1.72741e+06    3.50225e+05   -1.37718e+06   -1.05940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14313e+02   -2.11519e+02    2.00045e+02    3.52525e-06

           Step           Time
       50395000   100790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52503e+03    1.88104e+04    1.25440e+04    1.04587e+03   -2.92706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41288e+03    1.04219e+05    2.77558e+05   -1.71884e+04   -2.14548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20443e+04   -1.72744e+06    3.50549e+05   -1.37689e+06   -1.05939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.11969e+02   -7.77156e+01    3.75364e-06

           Step           Time
       50400000   100800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60722e+03    1.79690e+04    1.25970e+04    1.13480e+03   -2.93774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62534e+03    1.04495e+05    2.76473e+05   -1.71624e+04   -2.14595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21688e+04   -1.72898e+06    3.48847e+05   -1.38014e+06   -1.05937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11330e+02   -5.61269e+01    3.55248e-06

           Step           Time
       50405000   100810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42620e+03    1.86132e+04    1.25553e+04    1.12260e+03   -2.97821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46034e+03    1.04184e+05    2.80515e+05   -1.71883e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20676e+04   -1.72914e+06    3.49713e+05   -1.37943e+06   -1.05936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.11967e+02    9.40344e+01    3.53449e-06

           Step           Time
       50410000   100820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44827e+03    1.82473e+04    1.24329e+04    1.09826e+03   -2.81756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55727e+03    1.04481e+05    2.77899e+05   -1.71724e+04   -2.14644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22500e+04   -1.72801e+06    3.49906e+05   -1.37811e+06   -1.05934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.11576e+02    4.98753e+01    3.59550e-06

           Step           Time
       50415000   100830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40051e+03    1.84522e+04    1.23424e+04    1.17058e+03   -2.95304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49870e+03    1.04229e+05    2.78580e+05   -1.71562e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18774e+04   -1.73049e+06    3.47877e+05   -1.38261e+06   -1.05931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11178e+02   -3.87680e+01    3.64823e-06

           Step           Time
       50420000   100840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50915e+03    1.84342e+04    1.23222e+04    1.17996e+03   -2.94398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59929e+03    1.04175e+05    2.77261e+05   -1.71703e+04   -2.14494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21864e+04   -1.72738e+06    3.49936e+05   -1.37745e+06   -1.05926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14054e+02   -2.11523e+02    5.64663e+01    3.56822e-06

           Step           Time
       50425000   100850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64426e+03    1.83290e+04    1.23147e+04    1.06506e+03   -2.94378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37368e+03    1.03925e+05    2.79498e+05   -1.71883e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22728e+04   -1.73096e+06    3.47487e+05   -1.38348e+06   -1.05918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11856e+02   -2.11966e+02   -2.77971e+01    3.43689e-06

           Step           Time
       50430000   100860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36747e+03    1.82672e+04    1.22696e+04    1.16741e+03   -2.79887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53606e+03    1.04012e+05    2.77213e+05   -1.71371e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21101e+04   -1.72872e+06    3.47799e+05   -1.38092e+06   -1.05919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12136e+02   -2.10708e+02   -7.16745e+01    3.66556e-06

           Step           Time
       50435000   100870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68297e+03    1.83060e+04    1.22335e+04    1.11520e+03   -2.86752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54351e+03    1.03732e+05    2.79849e+05   -1.71208e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21152e+04   -1.72974e+06    3.47158e+05   -1.38258e+06   -1.05914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11561e+02   -2.10307e+02   -2.09980e+00    3.55766e-06

           Step           Time
       50440000   100880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49255e+03    1.85329e+04    1.24561e+04    1.08182e+03   -3.00229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52270e+03    1.04082e+05    2.79613e+05   -1.71920e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22147e+04   -1.73024e+06    3.48803e+05   -1.38144e+06   -1.05911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.12059e+02    5.52569e+01    3.62385e-06

           Step           Time
       50445000   100890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64015e+03    1.84215e+04    1.22854e+04    1.16130e+03   -3.01116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53084e+03    1.04283e+05    2.80937e+05   -1.71910e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22146e+04   -1.73122e+06    3.50282e+05   -1.38094e+06   -1.05910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14365e+02   -2.12032e+02    5.76878e+01    3.68824e-06

           Step           Time
       50450000   100900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56785e+03    1.80012e+04    1.24794e+04    1.08306e+03   -3.00863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38590e+03    1.04442e+05    2.79046e+05   -1.72066e+04   -2.14986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20374e+04   -1.73104e+06    3.49452e+05   -1.38158e+06   -1.05908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.12417e+02   -2.57048e+01    3.46427e-06

           Step           Time
       50455000   100910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46012e+03    1.82277e+04    1.23734e+04    1.07268e+03   -3.07078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53115e+03    1.04766e+05    2.78151e+05   -1.71793e+04   -2.14871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21906e+04   -1.73019e+06    3.49087e+05   -1.38110e+06   -1.05904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11745e+02   -2.95492e+00    3.71170e-06

           Step           Time
       50460000   100920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66148e+03    1.82779e+04    1.24036e+04    1.13311e+03   -3.05592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62188e+03    1.04303e+05    2.79588e+05   -1.71450e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21402e+04   -1.72919e+06    3.49085e+05   -1.38011e+06   -1.05896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.10901e+02    3.68912e+01    3.86016e-06

           Step           Time
       50465000   100930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37298e+03    1.87007e+04    1.23664e+04    1.06909e+03   -2.97058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54562e+03    1.04156e+05    2.77983e+05   -1.71823e+04   -2.14651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19359e+04   -1.72853e+06    3.48341e+05   -1.38019e+06   -1.05892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11819e+02    7.46952e+00    3.62077e-06

           Step           Time
       50470000   100940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52042e+03    1.83574e+04    1.22899e+04    1.07431e+03   -3.06560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54548e+03    1.04485e+05    2.79853e+05   -1.71467e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19952e+04   -1.73199e+06    3.48626e+05   -1.38336e+06   -1.05890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.10943e+02    1.65413e+01    3.60781e-06

           Step           Time
       50475000   100950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63570e+03    1.80513e+04    1.24545e+04    1.14963e+03   -2.99952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52441e+03    1.03897e+05    2.81347e+05   -1.71879e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21212e+04   -1.72965e+06    3.48582e+05   -1.38106e+06   -1.05886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11958e+02    1.05322e+02    3.64016e-06

           Step           Time
       50480000   100960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58027e+03    1.81988e+04    1.23348e+04    1.10588e+03   -2.89359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49258e+03    1.03869e+05    2.80611e+05   -1.71964e+04   -2.15076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21156e+04   -1.73054e+06    3.48080e+05   -1.38246e+06   -1.05883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12388e+02   -2.12166e+02    3.76517e+01    3.58300e-06

           Step           Time
       50485000   100970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51912e+03    1.79671e+04    1.23720e+04    1.08245e+03   -2.90169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56004e+03    1.04683e+05    2.75758e+05   -1.71119e+04   -2.14296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21671e+04   -1.72687e+06    3.49850e+05   -1.37702e+06   -1.05882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.10089e+02   -1.01896e+02    3.72103e-06

           Step           Time
       50490000   100980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54482e+03    1.84606e+04    1.23676e+04    1.05713e+03   -2.93039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57275e+03    1.03480e+05    2.79287e+05   -1.71099e+04   -2.14622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23674e+04   -1.72712e+06    3.47826e+05   -1.37929e+06   -1.05875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.10041e+02    3.50452e+01    3.61062e-06

           Step           Time
       50495000   100990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58452e+03    1.82429e+04    1.22844e+04    1.07578e+03   -2.99297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57783e+03    1.04154e+05    2.79696e+05   -1.71423e+04   -2.14912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22788e+04   -1.72936e+06    3.47880e+05   -1.38149e+06   -1.05872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.10836e+02    6.19776e+01    3.62157e-06

           Step           Time
       50500000   101000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87525e+03    1.80246e+04    1.23519e+04    1.07328e+03   -2.99856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50610e+03    1.03902e+05    2.80255e+05   -1.71570e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22993e+04   -1.73242e+06    3.47474e+05   -1.38494e+06   -1.05869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11844e+02   -2.11197e+02   -9.12175e+01    3.62195e-06

           Step           Time
       50505000   101010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56452e+03    1.81168e+04    1.24373e+04    1.06529e+03   -2.91226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58234e+03    1.04295e+05    2.80897e+05   -1.71725e+04   -2.14990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21002e+04   -1.72893e+06    3.49948e+05   -1.37898e+06   -1.05867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14065e+02   -2.11578e+02    1.47608e+02    3.50635e-06

           Step           Time
       50510000   101020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55186e+03    1.83234e+04    1.25060e+04    1.09278e+03   -3.01205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45972e+03    1.04265e+05    2.79524e+05   -1.71279e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20955e+04   -1.72806e+06    3.48617e+05   -1.37945e+06   -1.05867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10481e+02   -5.80076e+00    3.67069e-06

           Step           Time
       50515000   101030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49937e+03    1.86538e+04    1.25436e+04    1.13227e+03   -3.00721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56360e+03    1.03772e+05    2.81329e+05   -1.71666e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20016e+04   -1.73088e+06    3.50966e+05   -1.37991e+06   -1.05864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14978e+02   -2.11432e+02    1.17214e+02    3.66212e-06

           Step           Time
       50520000   101040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64812e+03    1.88800e+04    1.23628e+04    1.01069e+03   -2.94457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51394e+03    1.03957e+05    2.75928e+05   -1.71141e+04   -2.14059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21488e+04   -1.72420e+06    3.50035e+05   -1.37417e+06   -1.05862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14143e+02   -2.10144e+02   -5.25780e+01    3.91815e-06

           Step           Time
       50525000   101050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52114e+03    1.84505e+04    1.25909e+04    1.08397e+03   -3.02217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62568e+03    1.03863e+05    2.78210e+05   -1.71234e+04   -2.14665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23234e+04   -1.72813e+06    3.48485e+05   -1.37964e+06   -1.05858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.10370e+02    1.59105e+01    3.68150e-06

           Step           Time
       50530000   101060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56215e+03    1.86316e+04    1.24407e+04    1.14110e+03   -2.92026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36571e+03    1.03643e+05    2.77216e+05   -1.71500e+04   -2.14554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20509e+04   -1.72856e+06    3.47860e+05   -1.38070e+06   -1.05857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.11024e+02   -1.30179e+02    3.64078e-06

           Step           Time
       50535000   101070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61481e+03    1.82944e+04    1.24569e+04    1.12783e+03   -2.77070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55080e+03    1.04831e+05    2.79511e+05   -1.71517e+04   -2.15014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20812e+04   -1.72960e+06    3.48620e+05   -1.38098e+06   -1.05853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11067e+02    1.24938e+01    3.52199e-06

           Step           Time
       50540000   101080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50972e+03    1.83132e+04    1.22804e+04    1.08847e+03   -2.94833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52462e+03    1.04414e+05    2.80670e+05   -1.71824e+04   -2.15313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19887e+04   -1.73248e+06    3.47643e+05   -1.38483e+06   -1.05852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11996e+02   -2.11822e+02    1.02884e+01    3.54220e-06

Writing checkpoint, step 50542800 at Thu Dec 14 10:14:24 2023


           Step           Time
       50545000   101090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71922e+03    1.83531e+04    1.22659e+04    1.03274e+03   -2.87819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48295e+03    1.04366e+05    2.78367e+05   -1.71507e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21063e+04   -1.72925e+06    3.50054e+05   -1.37920e+06   -1.05848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14160e+02   -2.11042e+02   -1.13151e+01    3.56694e-06

           Step           Time
       50550000   101100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49379e+03    1.82703e+04    1.24240e+04    1.07847e+03   -2.91468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61174e+03    1.04680e+05    2.79017e+05   -1.71693e+04   -2.15227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19496e+04   -1.73283e+06    3.49298e+05   -1.38353e+06   -1.05846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.11500e+02   -2.39012e+01    3.54834e-06

           Step           Time
       50555000   101110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44511e+03    1.83634e+04    1.23551e+04    1.15722e+03   -2.84643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42717e+03    1.04077e+05    2.82057e+05   -1.71387e+04   -2.15330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21529e+04   -1.73125e+06    3.48874e+05   -1.38238e+06   -1.05842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10748e+02    6.83608e+01    3.77081e-06

           Step           Time
       50560000   101120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51047e+03    1.81420e+04    1.23422e+04    1.11721e+03   -2.95856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54062e+03    1.04426e+05    2.78625e+05   -1.71733e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20856e+04   -1.72966e+06    3.48005e+05   -1.38166e+06   -1.05839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12321e+02   -2.11597e+02   -2.26780e+01    3.55832e-06

           Step           Time
       50565000   101130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48943e+03    1.85574e+04    1.23637e+04    1.08497e+03   -2.94005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49687e+03    1.04213e+05    2.80066e+05   -1.71614e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21375e+04   -1.72894e+06    3.50588e+05   -1.37835e+06   -1.05835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14639e+02   -2.11304e+02    7.71837e+01    3.52815e-06

           Step           Time
       50570000   101140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78237e+03    1.85288e+04    1.24535e+04    1.18243e+03   -2.91923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38813e+03    1.04137e+05    2.79068e+05   -1.71721e+04   -2.14834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20236e+04   -1.72887e+06    3.48405e+05   -1.38047e+06   -1.05831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11568e+02    1.72089e+01    3.43929e-06

           Step           Time
       50575000   101150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70356e+03    1.80380e+04    1.23997e+04    1.06985e+03   -2.88517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54511e+03    1.04728e+05    2.76599e+05   -1.71516e+04   -2.14315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21374e+04   -1.72597e+06    3.48798e+05   -1.37717e+06   -1.05828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11065e+02   -2.83173e+01    3.63778e-06

           Step           Time
       50580000   101160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50691e+03    1.83078e+04    1.23648e+04    1.05971e+03   -2.79436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56565e+03    1.04531e+05    2.79876e+05   -1.71905e+04   -2.14989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21697e+04   -1.72949e+06    3.49057e+05   -1.38044e+06   -1.05824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.12020e+02    1.02871e+02    3.58472e-06

           Step           Time
       50585000   101170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67249e+03    1.81650e+04    1.24673e+04    1.05282e+03   -2.96004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52491e+03    1.04222e+05    2.80052e+05   -1.71756e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23231e+04   -1.73083e+06    3.49958e+05   -1.38088e+06   -1.05818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14073e+02   -2.11654e+02    6.33212e+01    3.68834e-06

           Step           Time
       50590000   101180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57499e+03    1.86149e+04    1.25606e+04    1.07521e+03   -2.91796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60683e+03    1.04427e+05    2.79080e+05   -1.71416e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20637e+04   -1.72792e+06    3.49468e+05   -1.37846e+06   -1.05817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13634e+02   -2.10819e+02    1.95239e+00    3.52793e-06

           Step           Time
       50595000   101190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74353e+03    1.86199e+04    1.23797e+04    1.07783e+03   -2.97253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34328e+03    1.03409e+05    2.79510e+05   -1.71617e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20617e+04   -1.72848e+06    3.49119e+05   -1.37936e+06   -1.05817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11312e+02   -7.29495e+00    3.79349e-06

           Step           Time
       50600000   101200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30511e+03    1.82640e+04    1.25542e+04    1.06787e+03   -2.95923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45190e+03    1.04477e+05    2.80754e+05   -1.71604e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22074e+04   -1.72994e+06    3.47302e+05   -1.38264e+06   -1.05812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11690e+02   -2.11281e+02    1.22276e+02    3.64318e-06

           Step           Time
       50605000   101210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39111e+03    1.82832e+04    1.23723e+04    1.09393e+03   -2.85644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48993e+03    1.03988e+05    2.81044e+05   -1.71709e+04   -2.15344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21433e+04   -1.73267e+06    3.47763e+05   -1.38490e+06   -1.05811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12103e+02   -2.11539e+02    7.64773e+01    3.55210e-06

           Step           Time
       50610000   101220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32580e+03    1.86197e+04    1.23622e+04    1.09391e+03   -3.02265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45709e+03    1.04250e+05    2.79994e+05   -1.71872e+04   -2.15211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21244e+04   -1.73209e+06    3.48690e+05   -1.38340e+06   -1.05806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11941e+02    6.50707e+01    3.44761e-06

           Step           Time
       50615000   101230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52164e+03    1.83833e+04    1.25255e+04    1.05093e+03   -2.85901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41130e+03    1.04550e+05    2.78065e+05   -1.71577e+04   -2.14639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19276e+04   -1.72797e+06    3.48848e+05   -1.37912e+06   -1.05806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11213e+02   -6.19583e+00    3.59143e-06

           Step           Time
       50620000   101240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64831e+03    1.82112e+04    1.26990e+04    1.18165e+03   -2.86630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57612e+03    1.04456e+05    2.78848e+05   -1.71705e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21716e+04   -1.72788e+06    3.49916e+05   -1.37796e+06   -1.05800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.11528e+02   -2.86651e+00    3.63907e-06

           Step           Time
       50625000   101250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32794e+03    1.85596e+04    1.24478e+04    1.11462e+03   -2.93449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58249e+03    1.04192e+05    2.81168e+05   -1.71441e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.73006e+06    3.47916e+05   -1.38215e+06   -1.05797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.10879e+02    7.47239e+01    3.50296e-06

           Step           Time
       50630000   101260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36651e+03    1.82125e+04    1.22973e+04    1.05356e+03   -2.99536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51518e+03    1.04517e+05    2.79963e+05   -1.71741e+04   -2.15052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20640e+04   -1.73070e+06    3.46890e+05   -1.38380e+06   -1.05795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11320e+02   -2.11618e+02    9.23970e+01    3.74427e-06

           Step           Time
       50635000   101270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39027e+03    1.86831e+04    1.24003e+04    1.15616e+03   -2.92519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45845e+03    1.04329e+05    2.80942e+05   -1.71230e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20692e+04   -1.72908e+06    3.49458e+05   -1.37962e+06   -1.05794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.10361e+02    2.34080e+01    3.70022e-06

           Step           Time
       50640000   101280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73228e+03    1.85756e+04    1.25257e+04    1.06648e+03   -2.86325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33700e+03    1.04669e+05    2.80405e+05   -1.71504e+04   -2.15222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23390e+04   -1.73059e+06    3.48782e+05   -1.38181e+06   -1.05784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11033e+02   -4.78792e-02    3.59172e-06

           Step           Time
       50645000   101290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81710e+03    1.85232e+04    1.23425e+04    1.13851e+03   -2.76578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56666e+03    1.04237e+05    2.78238e+05   -1.71574e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20999e+04   -1.72823e+06    3.50318e+05   -1.37791e+06   -1.05782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14397e+02   -2.11207e+02    1.93344e+01    3.62431e-06

           Step           Time
       50650000   101300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63248e+03    1.83011e+04    1.23137e+04    1.09863e+03   -2.94018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48409e+03    1.03932e+05    2.77760e+05   -1.71925e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21660e+04   -1.73014e+06    3.49201e+05   -1.38093e+06   -1.05780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.12070e+02   -1.03710e+01    3.68859e-06

           Step           Time
       50655000   101310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38229e+03    1.80456e+04    1.25499e+04    1.10078e+03   -2.98373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52834e+03    1.04376e+05    2.79206e+05   -1.72055e+04   -2.15129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20751e+04   -1.73222e+06    3.46983e+05   -1.38523e+06   -1.05774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11404e+02   -2.12391e+02    3.58394e+01    3.45527e-06

           Step           Time
       50660000   101320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58163e+03    1.79522e+04    1.23817e+04    1.13529e+03   -2.92428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50180e+03    1.04173e+05    2.77534e+05   -1.72031e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20650e+04   -1.73097e+06    3.49341e+05   -1.38163e+06   -1.05774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.12331e+02    1.68487e+01    3.50889e-06

           Step           Time
       50665000   101330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59278e+03    1.84160e+04    1.25049e+04    1.10100e+03   -2.89382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46117e+03    1.04473e+05    2.80783e+05   -1.71501e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21925e+04   -1.72845e+06    3.47501e+05   -1.38095e+06   -1.05770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11869e+02   -2.11027e+02    8.73448e+01    3.72946e-06

           Step           Time
       50670000   101340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51052e+03    1.83897e+04    1.24789e+04    1.07201e+03   -2.99229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50953e+03    1.04097e+05    2.77538e+05   -1.71671e+04   -2.14745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21065e+04   -1.72991e+06    3.49169e+05   -1.38074e+06   -1.05768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11446e+02   -4.48280e+01    3.64249e-06

           Step           Time
       50675000   101350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60711e+03    1.84396e+04    1.22748e+04    1.05243e+03   -2.86472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53914e+03    1.04559e+05    2.77994e+05   -1.71401e+04   -2.14683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21454e+04   -1.72822e+06    3.48080e+05   -1.38014e+06   -1.05762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12388e+02   -2.10782e+02    9.18145e+00    3.70857e-06

           Step           Time
       50680000   101360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36800e+03    1.81866e+04    1.24778e+04    1.20839e+03   -2.91293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59537e+03    1.04911e+05    2.82155e+05   -1.71802e+04   -2.15206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19658e+04   -1.72929e+06    3.50159e+05   -1.37913e+06   -1.05761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14254e+02   -2.11766e+02    2.05550e+02    3.64311e-06

           Step           Time
       50685000   101370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55007e+03    1.85086e+04    1.24429e+04    1.05997e+03   -2.86625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56734e+03    1.04572e+05    2.74439e+05   -1.71321e+04   -2.14344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20633e+04   -1.72823e+06    3.49329e+05   -1.37890e+06   -1.05756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.10585e+02   -1.96758e+02    3.59627e-06

           Step           Time
       50690000   101380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72576e+03    1.83870e+04    1.26004e+04    1.07503e+03   -2.85746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50060e+03    1.04414e+05    2.79426e+05   -1.71205e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21771e+04   -1.72920e+06    3.49864e+05   -1.37934e+06   -1.05754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.10300e+02    1.40314e+01    3.59044e-06

           Step           Time
       50695000   101390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48786e+03    1.82769e+04    1.25806e+04    1.02124e+03   -2.97852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55660e+03    1.04518e+05    2.79864e+05   -1.72003e+04   -2.15256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20459e+04   -1.73239e+06    3.49093e+05   -1.38329e+06   -1.05752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.12262e+02    3.44199e+01    3.53543e-06

           Step           Time
       50700000   101400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62972e+03    1.81181e+04    1.27098e+04    1.23901e+03   -2.94460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52921e+03    1.04665e+05    2.79654e+05   -1.71622e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22239e+04   -1.72771e+06    3.48987e+05   -1.37872e+06   -1.05747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11326e+02    6.61865e+01    3.76925e-06

           Step           Time
       50705000   101410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54708e+03    1.84017e+04    1.24010e+04    1.06290e+03   -2.96113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52015e+03    1.04153e+05    2.79329e+05   -1.71739e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18905e+04   -1.73032e+06    3.47892e+05   -1.38243e+06   -1.05743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.11612e+02    1.59954e+01    3.63831e-06

           Step           Time
       50710000   101420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36115e+03    1.84254e+04    1.22792e+04    1.10167e+03   -2.88764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43332e+03    1.04370e+05    2.78206e+05   -1.71423e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19301e+04   -1.72966e+06    3.46179e+05   -1.38348e+06   -1.05738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10682e+02   -2.10835e+02   -4.73535e+01    3.53402e-06

           Step           Time
       50715000   101430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69883e+03    1.85811e+04    1.22596e+04    1.02459e+03   -2.98783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41634e+03    1.04768e+05    2.80492e+05   -1.71419e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22226e+04   -1.72897e+06    3.49091e+05   -1.37988e+06   -1.05739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.10825e+02    4.24564e+01    3.62432e-06

           Step           Time
       50720000   101440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50229e+03    1.85623e+04    1.25036e+04    1.09588e+03   -2.91368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49013e+03    1.04576e+05    2.78868e+05   -1.71659e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22373e+04   -1.72809e+06    3.50393e+05   -1.37769e+06   -1.05736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14464e+02   -2.11416e+02   -2.91286e+01    3.67579e-06

           Step           Time
       50725000   101450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52665e+03    1.84542e+04    1.22214e+04    1.07269e+03   -2.89384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51266e+03    1.04408e+05    2.76383e+05   -1.71531e+04   -2.14479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19835e+04   -1.72827e+06    3.48181e+05   -1.38009e+06   -1.05731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.11100e+02   -4.03688e+01    3.60989e-06

           Step           Time
       50730000   101460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68693e+03    1.85558e+04    1.23669e+04    9.87364e+02   -2.89529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35802e+03    1.04506e+05    2.79343e+05   -1.71837e+04   -2.14937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22891e+04   -1.72936e+06    3.48959e+05   -1.38040e+06   -1.05729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11853e+02    6.19349e+01    3.53491e-06

           Step           Time
       50735000   101470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33603e+03    1.84314e+04    1.22090e+04    1.06810e+03   -2.88455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50903e+03    1.04333e+05    2.80401e+05   -1.71109e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21886e+04   -1.73115e+06    3.46557e+05   -1.38459e+06   -1.05724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11022e+02   -2.10065e+02    2.28472e+01    3.59386e-06

           Step           Time
       50740000   101480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72010e+03    1.81342e+04    1.26084e+04    1.09050e+03   -2.87308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47237e+03    1.04241e+05    2.78519e+05   -1.71332e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21704e+04   -1.72942e+06    3.49151e+05   -1.38027e+06   -1.05724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10612e+02   -1.11116e+02    3.68418e-06

           Step           Time
       50745000   101490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68071e+03    1.80243e+04    1.22796e+04    1.08613e+03   -3.01181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33083e+03    1.04946e+05    2.78630e+05   -1.71552e+04   -2.14879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20357e+04   -1.72994e+06    3.48958e+05   -1.38098e+06   -1.05716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11152e+02   -8.35603e+01    3.55336e-06

           Step           Time
       50750000   101500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52239e+03    1.87987e+04    1.23954e+04    1.14466e+03   -2.87884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56784e+03    1.04550e+05    2.79037e+05   -1.71618e+04   -2.14499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23019e+04   -1.72471e+06    3.51109e+05   -1.37360e+06   -1.05715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15106e+02   -2.11315e+02    9.65094e+01    3.68438e-06

           Step           Time
       50755000   101510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60227e+03    1.86674e+04    1.24422e+04    1.06303e+03   -2.95714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54208e+03    1.04733e+05    2.80470e+05   -1.71819e+04   -2.15108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19433e+04   -1.72976e+06    3.51080e+05   -1.37868e+06   -1.05714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15081e+02   -2.11810e+02    8.61429e+00    3.69573e-06

           Step           Time
       50760000   101520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48973e+03    1.84151e+04    1.24025e+04    1.09625e+03   -2.93704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41649e+03    1.04778e+05    2.79121e+05   -1.71703e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22516e+04   -1.72950e+06    3.48453e+05   -1.38104e+06   -1.05706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11525e+02   -9.63147e+00    3.61508e-06

           Step           Time
       50765000   101530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81488e+03    1.82082e+04    1.22015e+04    1.04729e+03   -2.88684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39192e+03    1.04319e+05    2.80124e+05   -1.71427e+04   -2.15173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20313e+04   -1.73163e+06    3.49845e+05   -1.38178e+06   -1.05706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13972e+02   -2.10845e+02   -5.64201e+01    3.59376e-06

           Step           Time
       50770000   101540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27831e+03    1.78998e+04    1.21808e+04    1.02863e+03   -2.82764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44234e+03    1.04421e+05    2.79534e+05   -1.71295e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19525e+04   -1.73194e+06    3.47027e+05   -1.38491e+06   -1.05706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11444e+02   -2.10521e+02   -1.72737e+01    3.61360e-06

           Step           Time
       50775000   101550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67785e+03    1.81285e+04    1.24544e+04    1.09556e+03   -2.82177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52611e+03    1.04410e+05    2.79609e+05   -1.71689e+04   -2.15046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23217e+04   -1.73022e+06    3.48247e+05   -1.38198e+06   -1.05697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11489e+02    2.63132e+01    3.65837e-06

           Step           Time
       50780000   101560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37495e+03    1.81687e+04    1.24276e+04    1.04597e+03   -2.84886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63996e+03    1.04703e+05    2.80540e+05   -1.71447e+04   -2.15089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23049e+04   -1.72968e+06    3.47241e+05   -1.38244e+06   -1.05694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11635e+02   -2.10895e+02    8.21306e+01    3.67879e-06

           Step           Time
       50785000   101570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59367e+03    1.85912e+04    1.25365e+04    1.06616e+03   -2.91798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49588e+03    1.03921e+05    2.81584e+05   -1.71884e+04   -2.15269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20173e+04   -1.73099e+06    3.50329e+05   -1.38066e+06   -1.05691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14407e+02   -2.11969e+02    9.18524e+01    3.62822e-06

           Step           Time
       50790000   101580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77892e+03    1.81215e+04    1.25340e+04    1.12457e+03   -2.99827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52210e+03    1.04261e+05    2.78783e+05   -1.71988e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19432e+04   -1.73018e+06    3.49461e+05   -1.38072e+06   -1.05689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.12225e+02    1.96719e+01    3.78060e-06

           Step           Time
       50795000   101590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47730e+03    1.80807e+04    1.23488e+04    1.08472e+03   -2.99099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51572e+03    1.04822e+05    2.77444e+05   -1.71536e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21565e+04   -1.72968e+06    3.47590e+05   -1.38209e+06   -1.05687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11949e+02   -2.11112e+02   -3.63577e+01    3.77096e-06

           Step           Time
       50800000   101600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69876e+03    1.84578e+04    1.24597e+04    1.19909e+03   -2.96564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40409e+03    1.04131e+05    2.78430e+05   -1.71812e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21559e+04   -1.73104e+06    3.49430e+05   -1.38161e+06   -1.05682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.11791e+02   -4.92721e+01    3.60019e-06

           Step           Time
       50805000   101610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69784e+03    1.78971e+04    1.23171e+04    1.12302e+03   -2.92926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45415e+03    1.04474e+05    2.80500e+05   -1.71789e+04   -2.15228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20119e+04   -1.73191e+06    3.48561e+05   -1.38335e+06   -1.05682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11735e+02    2.71700e+01    3.66554e-06

           Step           Time
       50810000   101620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55657e+03    1.83910e+04    1.23299e+04    1.05679e+03   -2.91615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44042e+03    1.03908e+05    2.78359e+05   -1.71543e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20596e+04   -1.73097e+06    3.46753e+05   -1.38422e+06   -1.05676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11197e+02   -2.11131e+02   -6.91459e+01    3.70878e-06

           Step           Time
       50815000   101630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58320e+03    1.85560e+04    1.24535e+04    1.13080e+03   -2.89503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44904e+03    1.04796e+05    2.76255e+05   -1.71301e+04   -2.14428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24409e+04   -1.72664e+06    3.48351e+05   -1.37829e+06   -1.05673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.10536e+02   -1.16185e+02    3.65301e-06

           Step           Time
       50820000   101640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74591e+03    1.87191e+04    1.22600e+04    1.10297e+03   -2.90646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56279e+03    1.04339e+05    2.78373e+05   -1.71438e+04   -2.14543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22262e+04   -1.72615e+06    3.49639e+05   -1.37651e+06   -1.05667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.10873e+02    4.27823e+01    3.71089e-06

           Step           Time
       50825000   101650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37084e+03    1.83195e+04    1.23587e+04    1.08833e+03   -2.88637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53358e+03    1.04618e+05    2.79672e+05   -1.71767e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20616e+04   -1.73011e+06    3.49201e+05   -1.38091e+06   -1.05665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11682e+02   -1.81117e+01    3.69096e-06

           Step           Time
       50830000   101660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69243e+03    1.81618e+04    1.23164e+04    1.06495e+03   -2.86721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41752e+03    1.04170e+05    2.80481e+05   -1.71772e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20460e+04   -1.73215e+06    3.48460e+05   -1.38369e+06   -1.05662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.11694e+02    3.65051e+01    3.43539e-06

           Step           Time
       50835000   101670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61392e+03    1.82652e+04    1.22321e+04    1.06864e+03   -2.89201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43914e+03    1.03540e+05    2.80629e+05   -1.71363e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21425e+04   -1.73044e+06    3.46711e+05   -1.38373e+06   -1.05659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11160e+02   -2.10689e+02   -2.72821e+01    3.51958e-06

           Step           Time
       50840000   101680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53020e+03    1.82252e+04    1.24220e+04    1.12258e+03   -2.90154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53047e+03    1.04278e+05    2.79732e+05   -1.71251e+04   -2.14831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23830e+04   -1.72811e+06    3.49303e+05   -1.37880e+06   -1.05658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.10412e+02    5.47173e+00    3.78564e-06

           Step           Time
       50845000   101690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58038e+03    1.87716e+04    1.23944e+04    1.09285e+03   -3.01074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50902e+03    1.03615e+05    2.79108e+05   -1.71687e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21928e+04   -1.72701e+06    3.48144e+05   -1.37886e+06   -1.05659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.11484e+02    1.69286e+01    3.64858e-06

           Step           Time
       50850000   101700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73065e+03    1.81691e+04    1.22637e+04    1.17563e+03   -2.96019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45262e+03    1.04169e+05    2.80763e+05   -1.72056e+04   -2.15198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20389e+04   -1.73138e+06    3.48047e+05   -1.38333e+06   -1.05654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.12393e+02    3.09438e+01    3.71220e-06

           Step           Time
       50855000   101710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60739e+03    1.81524e+04    1.22900e+04    1.01861e+03   -2.76836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47477e+03    1.03875e+05    2.78251e+05   -1.71707e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21662e+04   -1.73053e+06    3.47520e+05   -1.38301e+06   -1.05649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11886e+02   -2.11533e+02   -5.88262e+01    3.63747e-06

           Step           Time
       50860000   101720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58680e+03    1.82876e+04    1.24372e+04    1.11940e+03   -2.84444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54449e+03    1.03777e+05    2.76688e+05   -1.71289e+04   -2.14646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19976e+04   -1.72999e+06    3.49139e+05   -1.38086e+06   -1.05647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.10506e+02   -1.70828e+02    3.61827e-06

           Step           Time
       50865000   101730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68435e+03    1.81851e+04    1.22672e+04    1.03836e+03   -2.75799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44377e+03    1.04000e+05    2.77436e+05   -1.71481e+04   -2.14719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20764e+04   -1.72997e+06    3.47668e+05   -1.38230e+06   -1.05644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12019e+02   -2.10978e+02   -1.40041e+02    3.34284e-06

           Step           Time
       50870000   101740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34504e+03    1.85432e+04    1.22184e+04    1.05865e+03   -2.91835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60923e+03    1.04035e+05    2.79258e+05   -1.71508e+04   -2.14860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20954e+04   -1.72950e+06    3.50115e+05   -1.37939e+06   -1.05638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14215e+02   -2.11043e+02    6.41467e+01    3.54561e-06

           Step           Time
       50875000   101750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28523e+03    1.83208e+04    1.23685e+04    1.09488e+03   -2.92285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59261e+03    1.03709e+05    2.83131e+05   -1.72154e+04   -2.15553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19625e+04   -1.73321e+06    3.49615e+05   -1.38359e+06   -1.05638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13766e+02   -2.12635e+02    1.90343e+02    3.65173e-06

           Step           Time
       50880000   101760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82845e+03    1.84171e+04    1.24085e+04    1.03811e+03   -2.93757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32310e+03    1.03586e+05    2.79720e+05   -1.71785e+04   -2.15048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21542e+04   -1.73113e+06    3.47558e+05   -1.38357e+06   -1.05635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11920e+02   -2.11726e+02   -4.48523e+01    3.44977e-06

           Step           Time
       50885000   101770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87467e+03    1.80555e+04    1.24389e+04    1.07003e+03   -2.93294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35085e+03    1.03973e+05    2.80270e+05   -1.71419e+04   -2.15063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19969e+04   -1.73067e+06    3.47254e+05   -1.38342e+06   -1.05633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11647e+02   -2.10825e+02   -2.62298e+01    3.59407e-06

           Step           Time
       50890000   101780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62980e+03    1.85190e+04    1.23965e+04    1.04403e+03   -2.84058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46050e+03    1.03990e+05    2.82192e+05   -1.71530e+04   -2.15261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21020e+04   -1.73027e+06    3.48724e+05   -1.38155e+06   -1.05627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.11099e+02    8.35373e+01    3.58698e-06

           Step           Time
       50895000   101790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46964e+03    1.82889e+04    1.23843e+04    1.05632e+03   -2.87977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53080e+03    1.04320e+05    2.78961e+05   -1.71805e+04   -2.14890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19864e+04   -1.72996e+06    3.48161e+05   -1.38180e+06   -1.05625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.11775e+02    7.58104e+01    3.55147e-06

           Step           Time
       50900000   101800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54416e+03    1.83738e+04    1.22931e+04    1.08235e+03   -2.90657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37991e+03    1.04487e+05    2.79096e+05   -1.71629e+04   -2.15090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21037e+04   -1.73161e+06    3.51102e+05   -1.38050e+06   -1.05624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15100e+02   -2.11342e+02   -2.06283e+01    3.63891e-06

           Step           Time
       50905000   101810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62364e+03    1.83392e+04    1.24578e+04    1.12166e+03   -2.85244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44187e+03    1.04105e+05    2.79454e+05   -1.71548e+04   -2.14884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22099e+04   -1.72910e+06    3.49665e+05   -1.37943e+06   -1.05617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.11144e+02    5.24027e+01    3.75355e-06

           Step           Time
       50910000   101820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55921e+03    1.80547e+04    1.25674e+04    1.01615e+03   -2.96935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55294e+03    1.04254e+05    2.80255e+05   -1.71718e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19938e+04   -1.72982e+06    3.47934e+05   -1.38188e+06   -1.05614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.11560e+02    2.29620e+01    3.70379e-06

           Step           Time
       50915000   101830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65396e+03    1.82939e+04    1.24279e+04    1.11522e+03   -2.87637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38899e+03    1.03992e+05    2.79457e+05   -1.71745e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22449e+04   -1.72906e+06    3.49331e+05   -1.37973e+06   -1.05610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11628e+02    2.94242e+01    3.75796e-06

           Step           Time
       50920000   101840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42788e+03    1.85137e+04    1.23396e+04    1.13575e+03   -2.78508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49326e+03    1.04144e+05    2.80225e+05   -1.71531e+04   -2.15097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19022e+04   -1.73072e+06    3.49388e+05   -1.38134e+06   -1.05610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11100e+02    1.15805e+01    3.67795e-06

           Step           Time
       50925000   101850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69687e+03    1.84934e+04    1.25621e+04    1.12831e+03   -2.85400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43614e+03    1.03597e+05    2.77104e+05   -1.71280e+04   -2.14418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21740e+04   -1.72696e+06    3.50063e+05   -1.37690e+06   -1.05604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14168e+02   -2.10484e+02   -5.44622e+01    3.68967e-06

           Step           Time
       50930000   101860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36083e+03    1.85012e+04    1.23768e+04    1.12973e+03   -2.98837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49753e+03    1.03750e+05    2.80168e+05   -1.71524e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21665e+04   -1.72950e+06    3.47728e+05   -1.38177e+06   -1.05599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12072e+02   -2.11084e+02   -2.02480e+00    3.66399e-06

           Step           Time
       50935000   101870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62117e+03    1.84763e+04    1.26371e+04    1.17508e+03   -2.93249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53599e+03    1.03592e+05    2.78365e+05   -1.71410e+04   -2.14500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20425e+04   -1.72663e+06    3.49061e+05   -1.37757e+06   -1.05598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10803e+02   -3.35469e+01    3.70501e-06

           Step           Time
       50940000   101880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67771e+03    1.80932e+04    1.23434e+04    1.06523e+03   -2.81561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52387e+03    1.04258e+05    2.79302e+05   -1.71627e+04   -2.14761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22239e+04   -1.72810e+06    3.47509e+05   -1.38059e+06   -1.05592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.11336e+02    6.91836e+01    3.64994e-06

           Step           Time
       50945000   101890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67528e+03    1.84464e+04    1.23882e+04    1.02449e+03   -2.86287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46580e+03    1.04474e+05    2.79011e+05   -1.71458e+04   -2.14888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22658e+04   -1.72914e+06    3.49501e+05   -1.37964e+06   -1.05591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.10922e+02   -6.80566e+01    3.52165e-06

           Step           Time
       50950000   101900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59442e+03    1.83497e+04    1.21979e+04    1.13094e+03   -2.90577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39074e+03    1.04081e+05    2.78434e+05   -1.71198e+04   -2.14669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21652e+04   -1.72838e+06    3.49090e+05   -1.37929e+06   -1.05590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10283e+02   -8.51523e+01    3.59344e-06

           Step           Time
       50955000   101910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53727e+03    1.82431e+04    1.23839e+04    1.06632e+03   -2.86608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44228e+03    1.04209e+05    2.78514e+05   -1.71509e+04   -2.14931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21743e+04   -1.73075e+06    3.47377e+05   -1.38338e+06   -1.05585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11758e+02   -2.11048e+02   -2.59977e+01    3.57092e-06

           Step           Time
       50960000   101920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72583e+03    1.82442e+04    1.22366e+04    1.04449e+03   -2.86638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38359e+03    1.04078e+05    2.79914e+05   -1.71628e+04   -2.15006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21503e+04   -1.73031e+06    3.48866e+05   -1.38144e+06   -1.05582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11339e+02   -2.04997e+01    3.78073e-06

           Step           Time
       50965000   101930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53387e+03    1.83970e+04    1.25353e+04    1.11528e+03   -2.85710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56120e+03    1.03907e+05    2.79372e+05   -1.71692e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20890e+04   -1.72955e+06    3.51034e+05   -1.37851e+06   -1.05584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15040e+02   -2.11498e+02    7.15794e+01    3.53230e-06

           Step           Time
       50970000   101940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50936e+03    1.78952e+04    1.23228e+04    1.04145e+03   -2.90666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56390e+03    1.03982e+05    2.82906e+05   -1.71879e+04   -2.15464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22609e+04   -1.73226e+06    3.47529e+05   -1.38473e+06   -1.05576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11894e+02   -2.11956e+02    8.32593e+01    3.51951e-06

           Step           Time
       50975000   101950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51202e+03    1.83743e+04    1.23805e+04    1.04195e+03   -2.99290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41554e+03    1.03594e+05    2.83337e+05   -1.72102e+04   -2.15553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20349e+04   -1.73304e+06    3.48960e+05   -1.38408e+06   -1.05573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.12508e+02    1.33851e+02    3.56877e-06

           Step           Time
       50980000   101960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66100e+03    1.82446e+04    1.22625e+04    1.14230e+03   -2.94742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38260e+03    1.03651e+05    2.77850e+05   -1.71456e+04   -2.14729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22344e+04   -1.72995e+06    3.47210e+05   -1.38274e+06   -1.05566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11608e+02   -2.10915e+02   -7.78996e+01    3.49463e-06

           Step           Time
       50985000   101970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42842e+03    1.81580e+04    1.24451e+04    1.11535e+03   -3.04618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44416e+03    1.03765e+05    2.79512e+05   -1.71791e+04   -2.15055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20345e+04   -1.73187e+06    3.46890e+05   -1.38498e+06   -1.05563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11320e+02   -2.11740e+02   -4.08293e+01    3.62973e-06

           Step           Time
       50990000   101980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47985e+03    1.81423e+04    1.24264e+04    1.11359e+03   -2.88637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54266e+03    1.04059e+05    2.79706e+05   -1.71722e+04   -2.15111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20040e+04   -1.73170e+06    3.47648e+05   -1.38405e+06   -1.05565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.11570e+02   -2.46071e+01    3.57919e-06

           Step           Time
       50995000   101990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33627e+03    1.83081e+04    1.24581e+04    1.09588e+03   -2.78627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47401e+03    1.04305e+05    2.77441e+05   -1.71396e+04   -2.14755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23038e+04   -1.72976e+06    3.48977e+05   -1.38078e+06   -1.05561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.10768e+02   -1.50606e+02    3.69449e-06

           Step           Time
       51000000   102000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35982e+03    1.84936e+04    1.23885e+04    1.03418e+03   -2.86738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54810e+03    1.04492e+05    2.78136e+05   -1.71264e+04   -2.14760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21698e+04   -1.72897e+06    3.49983e+05   -1.37899e+06   -1.05555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14096e+02   -2.10446e+02   -6.59705e+01    3.74496e-06

           Step           Time
       51005000   102010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65597e+03    1.80816e+04    1.24144e+04    1.10744e+03   -2.96713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46145e+03    1.04057e+05    2.78969e+05   -1.71412e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21696e+04   -1.72892e+06    3.48873e+05   -1.38005e+06   -1.05555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10809e+02   -3.04632e+01    3.50239e-06

           Step           Time
       51010000   102020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41995e+03    1.81264e+04    1.23532e+04    1.11940e+03   -2.84179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48471e+03    1.04392e+05    2.80782e+05   -1.71635e+04   -2.15272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18609e+04   -1.73219e+06    3.48364e+05   -1.38382e+06   -1.05548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11358e+02    5.88211e+01    3.65067e-06

           Step           Time
       51015000   102030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38382e+03    1.83980e+04    1.24518e+04    1.12287e+03   -2.97677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62915e+03    1.03623e+05    2.78401e+05   -1.71592e+04   -2.15000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19206e+04   -1.73221e+06    3.49369e+05   -1.38284e+06   -1.05548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11250e+02   -3.83768e+01    3.59889e-06

           Step           Time
       51020000   102040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49387e+03    1.79689e+04    1.23853e+04    1.05761e+03   -2.90035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50839e+03    1.04253e+05    2.79301e+05   -1.71583e+04   -2.15245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19635e+04   -1.73358e+06    3.48616e+05   -1.38496e+06   -1.05547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11230e+02   -6.65363e+01    3.65869e-06

           Step           Time
       51025000   102050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63291e+03    1.85278e+04    1.23283e+04    1.08465e+03   -2.99244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49416e+03    1.04350e+05    2.77452e+05   -1.71698e+04   -2.14695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20089e+04   -1.72923e+06    3.47348e+05   -1.38188e+06   -1.05538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11732e+02   -2.11512e+02   -4.21438e+01    3.50500e-06

           Step           Time
       51030000   102060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51596e+03    1.83308e+04    1.23945e+04    1.10370e+03   -2.88858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35642e+03    1.04270e+05    2.79333e+05   -1.71503e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21098e+04   -1.72868e+06    3.48857e+05   -1.37982e+06   -1.05541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11031e+02   -2.95454e+01    3.64722e-06

           Step           Time
       51035000   102070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52610e+03    1.82812e+04    1.25355e+04    1.06687e+03   -2.88946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33869e+03    1.04425e+05    2.78461e+05   -1.71793e+04   -2.14677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23050e+04   -1.72790e+06    3.47682e+05   -1.38022e+06   -1.05537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.11746e+02    6.44454e+00    3.54529e-06

           Step           Time
       51040000   102080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52477e+03    1.82661e+04    1.24201e+04    1.17375e+03   -2.83968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51466e+03    1.04154e+05    2.78971e+05   -1.71256e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20934e+04   -1.72950e+06    3.48500e+05   -1.38100e+06   -1.05536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.10425e+02   -1.19233e+01    3.49068e-06

           Step           Time
       51045000   102090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57897e+03    1.84771e+04    1.24678e+04    1.15187e+03   -2.83113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40906e+03    1.03980e+05    2.78224e+05   -1.71663e+04   -2.14572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20798e+04   -1.72735e+06    3.50375e+05   -1.37697e+06   -1.05534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14448e+02   -2.11426e+02    2.47582e+01    3.41413e-06

           Step           Time
       51050000   102100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33214e+03    1.83785e+04    1.23350e+04    1.07912e+03   -2.83288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42513e+03    1.03940e+05    2.81380e+05   -1.71862e+04   -2.15171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21185e+04   -1.73074e+06    3.48426e+05   -1.38231e+06   -1.05529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11916e+02    6.84585e+01    3.52186e-06

           Step           Time
       51055000   102110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66529e+03    1.85841e+04    1.24081e+04    1.10082e+03   -2.86339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51217e+03    1.04180e+05    2.78308e+05   -1.71768e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19551e+04   -1.72796e+06    3.49492e+05   -1.37847e+06   -1.05524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.11685e+02    5.28247e+01    3.57586e-06

           Step           Time
       51060000   102120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50522e+03    1.80753e+04    1.25212e+04    1.09934e+03   -2.75989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41010e+03    1.04470e+05    2.78201e+05   -1.71465e+04   -2.14523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20851e+04   -1.72677e+06    3.48930e+05   -1.37784e+06   -1.05527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.10938e+02    3.16714e+01    3.88593e-06

           Step           Time
       51065000   102130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51948e+03    1.84975e+04    1.23475e+04    1.10088e+03   -2.90675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48115e+03    1.04143e+05    2.79021e+05   -1.71530e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19899e+04   -1.73271e+06    3.48393e+05   -1.38432e+06   -1.05522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.11098e+02   -9.24887e+01    3.48977e-06

           Step           Time
       51070000   102140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76414e+03    1.81768e+04    1.23530e+04    1.07434e+03   -2.82112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58015e+03    1.03986e+05    2.79574e+05   -1.71554e+04   -2.14956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22322e+04   -1.72980e+06    3.49025e+05   -1.38078e+06   -1.05516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.11157e+02    1.12698e+01    3.58555e-06

           Step           Time
       51075000   102150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80405e+03    1.82086e+04    1.26451e+04    1.13160e+03   -3.07974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38869e+03    1.03712e+05    2.77851e+05   -1.71016e+04   -2.14633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19446e+04   -1.72882e+06    3.49089e+05   -1.37973e+06   -1.05517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.09837e+02   -1.28496e+02    3.66125e-06

           Step           Time
       51080000   102160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74359e+03    1.82261e+04    1.24765e+04    9.97875e+02   -2.78810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42360e+03    1.04150e+05    2.77187e+05   -1.71264e+04   -2.14653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22988e+04   -1.72894e+06    3.48769e+05   -1.38017e+06   -1.05516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10446e+02   -8.71482e+01    3.61282e-06

           Step           Time
       51085000   102170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74842e+03    1.82065e+04    1.23531e+04    1.03196e+03   -2.83147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44214e+03    1.03921e+05    2.80705e+05   -1.71830e+04   -2.14967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21076e+04   -1.72917e+06    3.48712e+05   -1.38046e+06   -1.05514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11836e+02    9.46241e+01    3.58526e-06

           Step           Time
       51090000   102180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53657e+03    1.83595e+04    1.22309e+04    9.67846e+02   -2.92639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52947e+03    1.04193e+05    2.81573e+05   -1.71808e+04   -2.15065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22675e+04   -1.72910e+06    3.49451e+05   -1.37965e+06   -1.05513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.11783e+02    1.39654e+02    3.69542e-06

           Step           Time
       51095000   102190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49571e+03    1.82454e+04    1.21140e+04    1.07514e+03   -2.89785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46553e+03    1.03959e+05    2.80083e+05   -1.71664e+04   -2.14856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22179e+04   -1.72897e+06    3.49191e+05   -1.37978e+06   -1.05511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.11427e+02    4.91125e+01    3.61605e-06

           Step           Time
       51100000   102200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78573e+03    1.83057e+04    1.23016e+04    1.04544e+03   -2.90251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39572e+03    1.04556e+05    2.81264e+05   -1.71603e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21435e+04   -1.72965e+06    3.49226e+05   -1.38042e+06   -1.05499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11277e+02    4.58788e+01    3.59802e-06

           Step           Time
       51105000   102210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44011e+03    1.80789e+04    1.25357e+04    1.09825e+03   -3.00990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53999e+03    1.04381e+05    2.79686e+05   -1.71469e+04   -2.14908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20612e+04   -1.72941e+06    3.48567e+05   -1.38084e+06   -1.05498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10948e+02    3.24639e+01    3.64519e-06

           Step           Time
       51110000   102220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50571e+03    1.83181e+04    1.24211e+04    1.05539e+03   -2.89588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47725e+03    1.04087e+05    2.78585e+05   -1.71467e+04   -2.14808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21443e+04   -1.72953e+06    3.49643e+05   -1.37988e+06   -1.05499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.10944e+02   -1.83366e+01    3.70742e-06

           Step           Time
       51115000   102230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48408e+03    1.81409e+04    1.25325e+04    1.02896e+03   -2.90614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49404e+03    1.04250e+05    2.75935e+05   -1.71232e+04   -2.14440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23132e+04   -1.72825e+06    3.46729e+05   -1.38152e+06   -1.05497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.10367e+02   -1.34638e+02    3.56929e-06

           Step           Time
       51120000   102240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49036e+03    1.85606e+04    1.24633e+04    1.05743e+03   -2.97007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56081e+03    1.04137e+05    2.79468e+05   -1.71603e+04   -2.14770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21822e+04   -1.72791e+06    3.49079e+05   -1.37883e+06   -1.05492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.11279e+02    4.77931e+01    3.60813e-06

           Step           Time
       51125000   102250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59182e+03    1.83794e+04    1.25897e+04    1.20497e+03   -2.89373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48842e+03    1.04152e+05    2.78899e+05   -1.71528e+04   -2.14966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18723e+04   -1.73052e+06    3.49368e+05   -1.38116e+06   -1.05493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.11093e+02   -4.91884e+01    3.37398e-06

           Step           Time
       51130000   102260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47676e+03    1.84864e+04    1.25123e+04    1.16051e+03   -2.97016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52681e+03    1.04041e+05    2.79281e+05   -1.71412e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21432e+04   -1.72822e+06    3.48192e+05   -1.38003e+06   -1.05488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.10807e+02    2.48207e+01    3.64242e-06

           Step           Time
       51135000   102270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40613e+03    1.78074e+04    1.24878e+04    1.10688e+03   -2.86083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52967e+03    1.04358e+05    2.81290e+05   -1.71834e+04   -2.15408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19409e+04   -1.73319e+06    3.47830e+05   -1.38536e+06   -1.05487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.11847e+02    3.94837e+01    3.68982e-06

           Step           Time
       51140000   102280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70446e+03    1.84899e+04    1.23010e+04    1.12822e+03   -2.90371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35707e+03    1.04545e+05    2.79604e+05   -1.71073e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22711e+04   -1.72791e+06    3.48337e+05   -1.37958e+06   -1.05480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.09975e+02   -6.05325e+01    3.46368e-06

           Step           Time
       51145000   102290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57576e+03    1.84262e+04    1.25500e+04    1.07548e+03   -2.95879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52566e+03    1.04197e+05    2.80768e+05   -1.71637e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20707e+04   -1.72996e+06    3.47347e+05   -1.38262e+06   -1.05479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11730e+02   -2.11360e+02    6.60784e+00    3.48263e-06

           Step           Time
       51150000   102300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59623e+03    1.79859e+04    1.22504e+04    9.71512e+02   -2.92326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54755e+03    1.04779e+05    2.78680e+05   -1.72037e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22813e+04   -1.73299e+06    3.46899e+05   -1.38609e+06   -1.05473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11328e+02   -2.12347e+02    6.67815e+00    3.51221e-06

           Step           Time
       51155000   102310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59490e+03    1.82054e+04    1.25185e+04    1.11099e+03   -2.92905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47922e+03    1.04242e+05    2.79793e+05   -1.71575e+04   -2.15067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21101e+04   -1.73070e+06    3.47825e+05   -1.38288e+06   -1.05470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.11209e+02   -6.92713e+00    3.60364e-06

           Step           Time
       51160000   102320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59525e+03    1.83356e+04    1.25807e+04    1.10859e+03   -2.92838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42183e+03    1.04432e+05    2.79265e+05   -1.71787e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20952e+04   -1.72963e+06    3.49777e+05   -1.37985e+06   -1.05469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13911e+02   -2.11731e+02   -7.82508e+01    3.65811e-06

           Step           Time
       51165000   102330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64992e+03    1.82018e+04    1.24007e+04    1.03274e+03   -2.89078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55194e+03    1.04098e+05    2.78440e+05   -1.71172e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20191e+04   -1.72751e+06    3.47560e+05   -1.37995e+06   -1.05465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11922e+02   -2.10219e+02    2.23927e+01    3.68354e-06

           Step           Time
       51170000   102340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60233e+03    1.85812e+04    1.24839e+04    1.06179e+03   -2.92133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57644e+03    1.04199e+05    2.79392e+05   -1.71720e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21983e+04   -1.72736e+06    3.49378e+05   -1.37798e+06   -1.05465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.11567e+02    7.32714e+01    3.66145e-06

           Step           Time
       51175000   102350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58728e+03    1.84741e+04    1.24203e+04    1.06684e+03   -2.85138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43801e+03    1.04085e+05    2.79911e+05   -1.71337e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21948e+04   -1.73098e+06    3.50489e+05   -1.38050e+06   -1.05464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14550e+02   -2.10625e+02   -2.99556e+01    3.58418e-06

           Step           Time
       51180000   102360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64450e+03    1.80697e+04    1.25098e+04    1.11394e+03   -2.88326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45116e+03    1.04943e+05    2.75709e+05   -1.71590e+04   -2.14673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20566e+04   -1.73027e+06    3.47241e+05   -1.38303e+06   -1.05460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11635e+02   -2.11245e+02   -1.43040e+02    3.65587e-06

           Step           Time
       51185000   102370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55327e+03    1.84964e+04    1.25747e+04    1.03561e+03   -2.89238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43364e+03    1.04108e+05    2.79471e+05   -1.72068e+04   -2.15088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21511e+04   -1.73115e+06    3.48811e+05   -1.38234e+06   -1.05451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.12423e+02   -3.54556e+01    3.40963e-06

           Step           Time
       51190000   102380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68646e+03    1.87784e+04    1.24394e+04    1.10705e+03   -2.88685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39331e+03    1.04864e+05    2.78790e+05   -1.71547e+04   -2.15061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23189e+04   -1.73028e+06    3.50141e+05   -1.38014e+06   -1.05442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14238e+02   -2.11141e+02   -5.71300e+01    3.58438e-06

           Step           Time
       51195000   102390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66733e+03    1.79411e+04    1.25577e+04    1.03483e+03   -2.90956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51023e+03    1.04603e+05    2.80785e+05   -1.72306e+04   -2.15326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18721e+04   -1.73243e+06    3.48105e+05   -1.38432e+06   -1.05448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.13009e+02    8.67087e+01    3.54748e-06

           Step           Time
       51200000   102400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65583e+03    1.83360e+04    1.23331e+04    1.04294e+03   -2.83114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50244e+03    1.04214e+05    2.79312e+05   -1.71646e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19910e+04   -1.72994e+06    3.49631e+05   -1.38031e+06   -1.05445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.11383e+02   -1.92844e+01    3.52232e-06

           Step           Time
       51205000   102410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47555e+03    1.85260e+04    1.25312e+04    1.12262e+03   -2.86424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46685e+03    1.04809e+05    2.80409e+05   -1.71445e+04   -2.14928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22123e+04   -1.72774e+06    3.49286e+05   -1.37845e+06   -1.05441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.10890e+02    4.59955e+01    3.59295e-06

           Step           Time
       51210000   102420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66075e+03    1.83947e+04    1.25021e+04    1.06056e+03   -2.77582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45066e+03    1.04201e+05    2.78575e+05   -1.71695e+04   -2.14782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20244e+04   -1.72890e+06    3.49346e+05   -1.37955e+06   -1.05439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.11504e+02   -3.89333e+01    3.66031e-06

Writing checkpoint, step 51213300 at Thu Dec 14 10:29:24 2023


           Step           Time
       51215000   102430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55346e+03    1.84368e+04    1.24328e+04    1.07807e+03   -2.77910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51144e+03    1.04192e+05    2.80704e+05   -1.71259e+04   -2.14827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23142e+04   -1.72695e+06    3.51044e+05   -1.37591e+06   -1.05437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15048e+02   -2.10432e+02    8.12998e+01    3.60748e-06

           Step           Time
       51220000   102440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43819e+03    1.84463e+04    1.24810e+04    1.09556e+03   -2.88172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47273e+03    1.04318e+05    2.79206e+05   -1.71332e+04   -2.14961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19764e+04   -1.73019e+06    3.50483e+05   -1.37971e+06   -1.05430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14545e+02   -2.10613e+02   -2.75112e+01    3.64256e-06

           Step           Time
       51225000   102450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88159e+03    1.82385e+04    1.24389e+04    1.13487e+03   -2.84742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43618e+03    1.04183e+05    2.77471e+05   -1.71434e+04   -2.14688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19149e+04   -1.72918e+06    3.50235e+05   -1.37894e+06   -1.05424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14322e+02   -2.10863e+02   -9.78383e+01    3.75207e-06

           Step           Time
       51230000   102460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68188e+03    1.83331e+04    1.24673e+04    1.15555e+03   -2.89342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46578e+03    1.04462e+05    2.78099e+05   -1.71725e+04   -2.14851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21219e+04   -1.72979e+06    3.48623e+05   -1.38117e+06   -1.05420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.11578e+02   -1.07173e+02    3.74477e-06

           Step           Time
       51235000   102470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70468e+03    1.85808e+04    1.25525e+04    1.06761e+03   -2.81223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44160e+03    1.04008e+05    2.80046e+05   -1.71879e+04   -2.14811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22179e+04   -1.72749e+06    3.49877e+05   -1.37761e+06   -1.05414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14001e+02   -2.11957e+02    5.91531e+01    3.75141e-06

           Step           Time
       51240000   102480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49066e+03    1.78149e+04    1.23150e+04    1.04743e+03   -2.82189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56919e+03    1.04790e+05    2.79223e+05   -1.71197e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22578e+04   -1.72936e+06    3.49088e+05   -1.38027e+06   -1.05420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.10280e+02   -4.17724e+01    3.55004e-06

           Step           Time
       51245000   102490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32559e+03    1.83448e+04    1.24372e+04    1.13672e+03   -2.86556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55125e+03    1.04268e+05    2.81649e+05   -1.72094e+04   -2.15339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19802e+04   -1.73177e+06    3.47610e+05   -1.38416e+06   -1.05410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.12487e+02    1.14412e+02    3.50997e-06

           Step           Time
       51250000   102500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63628e+03    1.81672e+04    1.23246e+04    1.12234e+03   -3.00602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45353e+03    1.04620e+05    2.76785e+05   -1.71254e+04   -2.14535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22691e+04   -1.72810e+06    3.48873e+05   -1.37923e+06   -1.05409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10421e+02   -1.08018e+02    3.48353e-06

           Step           Time
       51255000   102510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77681e+03    1.83428e+04    1.23575e+04    1.00478e+03   -2.92794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55423e+03    1.04073e+05    2.81567e+05   -1.71684e+04   -2.14957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21864e+04   -1.72780e+06    3.49704e+05   -1.37810e+06   -1.05407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13846e+02   -2.11476e+02    1.56120e+02    3.45187e-06

           Step           Time
       51260000   102520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49408e+03    1.83935e+04    1.25668e+04    1.11984e+03   -2.81711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57698e+03    1.04011e+05    2.79108e+05   -1.71692e+04   -2.14837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21054e+04   -1.72898e+06    3.51027e+05   -1.37795e+06   -1.05403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15033e+02   -2.11497e+02    4.04999e+00    3.69861e-06

           Step           Time
       51265000   102530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56643e+03    1.81849e+04    1.23963e+04    1.13477e+03   -2.87895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49261e+03    1.04583e+05    2.79636e+05   -1.71900e+04   -2.15005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21530e+04   -1.72997e+06    3.50008e+05   -1.37996e+06   -1.05400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.12010e+02    8.46928e+01    3.73353e-06

           Step           Time
       51270000   102540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27719e+03    1.84222e+04    1.21910e+04    1.15427e+03   -2.89587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39368e+03    1.04442e+05    2.77120e+05   -1.71528e+04   -2.14668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19756e+04   -1.72975e+06    3.47396e+05   -1.38235e+06   -1.05396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11775e+02   -2.11093e+02   -1.37576e+02    3.66383e-06

           Step           Time
       51275000   102550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44952e+03    1.82130e+04    1.24950e+04    1.10867e+03   -2.98379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59834e+03    1.04595e+05    2.78835e+05   -1.71181e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21580e+04   -1.72844e+06    3.49099e+05   -1.37934e+06   -1.05395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10241e+02    5.72449e+00    3.66473e-06

           Step           Time
       51280000   102560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48057e+03    1.81868e+04    1.24681e+04    1.07557e+03   -2.79392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37514e+03    1.04112e+05    2.80249e+05   -1.71907e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21321e+04   -1.73033e+06    3.47552e+05   -1.38277e+06   -1.05390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.12027e+02   -1.78980e+01    3.41275e-06

           Step           Time
       51285000   102570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46723e+03    1.82333e+04    1.24062e+04    1.09690e+03   -2.90799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39756e+03    1.04353e+05    2.79790e+05   -1.71584e+04   -2.15250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.73283e+06    3.46644e+05   -1.38618e+06   -1.05381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11100e+02   -2.11231e+02   -6.38227e+01    3.55354e-06

           Step           Time
       51290000   102580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50589e+03    1.81755e+04    1.23639e+04    1.13035e+03   -2.89058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39810e+03    1.03895e+05    2.77881e+05   -1.71375e+04   -2.14796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21293e+04   -1.73051e+06    3.48530e+05   -1.38198e+06   -1.05384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.10717e+02   -1.02943e+02    3.71231e-06

           Step           Time
       51295000   102590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81515e+03    1.85939e+04    1.24055e+04    1.13197e+03   -2.92427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43992e+03    1.03743e+05    2.76729e+05   -1.71963e+04   -2.14495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20906e+04   -1.72813e+06    3.48646e+05   -1.37948e+06   -1.05377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.12165e+02   -7.89963e+01    3.67159e-06

           Step           Time
       51300000   102600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35733e+03    1.77873e+04    1.23539e+04    1.07970e+03   -2.93056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48266e+03    1.03897e+05    2.78884e+05   -1.71670e+04   -2.15007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19178e+04   -1.73241e+06    3.47019e+05   -1.38539e+06   -1.05380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11436e+02   -2.11443e+02   -6.92779e+01    3.58535e-06

           Step           Time
       51305000   102610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54300e+03    1.81571e+04    1.24839e+04    1.18191e+03   -2.90423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51336e+03    1.04220e+05    2.79870e+05   -1.71475e+04   -2.15017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22214e+04   -1.73003e+06    3.50228e+05   -1.37980e+06   -1.05375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14316e+02   -2.10964e+02   -6.76292e+00    3.64240e-06

           Step           Time
       51310000   102620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44048e+03    1.84903e+04    1.23311e+04    1.11669e+03   -2.94886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46916e+03    1.03748e+05    2.78558e+05   -1.71594e+04   -2.14980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20013e+04   -1.73175e+06    3.48402e+05   -1.38335e+06   -1.05369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11255e+02   -2.59209e+01    3.49916e-06

           Step           Time
       51315000   102630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48995e+03    1.77129e+04    1.23684e+04    1.03319e+03   -2.88071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56480e+03    1.04217e+05    2.79948e+05   -1.71963e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18938e+04   -1.73281e+06    3.49583e+05   -1.38323e+06   -1.05372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.12165e+02    6.21104e+01    3.48526e-06

           Step           Time
       51320000   102640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.32763e+03    1.83348e+04    1.25616e+04    1.02982e+03   -2.93764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58925e+03    1.04167e+05    2.79724e+05   -1.71700e+04   -2.15193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22428e+04   -1.73206e+06    3.47974e+05   -1.38408e+06   -1.05368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.11516e+02    2.93401e+01    3.52585e-06

           Step           Time
       51325000   102650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70203e+03    1.79128e+04    1.23695e+04    1.16670e+03   -2.93265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43508e+03    1.04484e+05    2.77328e+05   -1.71631e+04   -2.14676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19964e+04   -1.72946e+06    3.49401e+05   -1.38006e+06   -1.05374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.11347e+02   -1.04910e+02    3.58510e-06

           Step           Time
       51330000   102660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65831e+03    1.80973e+04    1.24417e+04    1.04730e+03   -2.86551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52017e+03    1.03874e+05    2.79240e+05   -1.71743e+04   -2.14746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21810e+04   -1.72844e+06    3.49088e+05   -1.37935e+06   -1.05365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.11622e+02    4.40825e+01    3.52904e-06

           Step           Time
       51335000   102670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55247e+03    1.83191e+04    1.23130e+04    1.00807e+03   -2.97577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44515e+03    1.04209e+05    2.79884e+05   -1.71352e+04   -2.14858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19758e+04   -1.72898e+06    3.47773e+05   -1.38121e+06   -1.05360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12112e+02   -2.10661e+02   -8.55565e-01    3.53896e-06

           Step           Time
       51340000   102680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66210e+03    1.79746e+04    1.24056e+04    1.04806e+03   -2.86738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47514e+03    1.04257e+05    2.77644e+05   -1.71660e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20148e+04   -1.72811e+06    3.49987e+05   -1.37812e+06   -1.05362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14099e+02   -2.11419e+02   -7.13981e+01    3.59730e-06

           Step           Time
       51345000   102690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64906e+03    1.81685e+04    1.24015e+04    1.19017e+03   -3.00532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41640e+03    1.04070e+05    2.77982e+05   -1.71580e+04   -2.14711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22702e+04   -1.72913e+06    3.49446e+05   -1.37968e+06   -1.05355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.11222e+02   -9.37904e+01    3.57873e-06

           Step           Time
       51350000   102700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69547e+03    1.83956e+04    1.25008e+04    1.09092e+03   -2.93241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45754e+03    1.04227e+05    2.80024e+05   -1.71511e+04   -2.15053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20822e+04   -1.73014e+06    3.48509e+05   -1.38164e+06   -1.05350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.11052e+02   -8.17017e+00    3.46532e-06

           Step           Time
       51355000   102710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54873e+03    1.84233e+04    1.25365e+04    1.06190e+03   -3.04074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45599e+03    1.03692e+05    2.79758e+05   -1.71316e+04   -2.14805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21461e+04   -1.72860e+06    3.47894e+05   -1.38070e+06   -1.05350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.10572e+02    3.29235e+01    3.67553e-06

           Step           Time
       51360000   102720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49349e+03    1.83606e+04    1.25653e+04    1.06947e+03   -2.88530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56409e+03    1.04336e+05    2.78673e+05   -1.71534e+04   -2.14641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23249e+04   -1.72707e+06    3.49635e+05   -1.37743e+06   -1.05342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.11107e+02    6.19060e+01    3.64470e-06

           Step           Time
       51365000   102730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64624e+03    1.81418e+04    1.23666e+04    1.19431e+03   -2.94806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50874e+03    1.04157e+05    2.79160e+05   -1.71509e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21584e+04   -1.73001e+06    3.48881e+05   -1.38113e+06   -1.05340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.11047e+02   -5.60578e+01    3.47997e-06

           Step           Time
       51370000   102740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36942e+03    1.80211e+04    1.23597e+04    1.04606e+03   -2.81632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54860e+03    1.04310e+05    2.79398e+05   -1.71709e+04   -2.14822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22903e+04   -1.72887e+06    3.49484e+05   -1.37938e+06   -1.05339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.11539e+02    7.60921e+01    3.51000e-06

           Step           Time
       51375000   102750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63367e+03    1.84900e+04    1.24733e+04    1.15122e+03   -2.83442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65319e+03    1.04137e+05    2.77544e+05   -1.71213e+04   -2.14410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23922e+04   -1.72558e+06    3.51113e+05   -1.37447e+06   -1.05329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15110e+02   -2.10319e+02    3.61631e+01    3.77000e-06

           Step           Time
       51380000   102760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67436e+03    1.84351e+04    1.24539e+04    1.13309e+03   -2.86372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40917e+03    1.03900e+05    2.80234e+05   -1.71989e+04   -2.14971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21040e+04   -1.72943e+06    3.49804e+05   -1.37963e+06   -1.05328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13936e+02   -2.12229e+02    3.62984e+01    3.48250e-06

           Step           Time
       51385000   102770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37293e+03    1.79607e+04    1.25228e+04    1.11835e+03   -2.86913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43305e+03    1.04191e+05    2.78020e+05   -1.71541e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.73097e+06    3.49142e+05   -1.38182e+06   -1.05324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.11126e+02   -5.97310e+01    3.50869e-06

           Step           Time
       51390000   102780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63665e+03    1.79766e+04    1.25377e+04    1.09477e+03   -2.78225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42253e+03    1.04270e+05    2.81085e+05   -1.71999e+04   -2.15255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23580e+04   -1.73115e+06    3.48379e+05   -1.38277e+06   -1.05321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.12253e+02    1.31929e+01    3.57802e-06

           Step           Time
       51395000   102790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61615e+03    1.82915e+04    1.24743e+04    1.11348e+03   -2.92123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53935e+03    1.03700e+05    2.81202e+05   -1.71828e+04   -2.15248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21000e+04   -1.73155e+06    3.47034e+05   -1.38452e+06   -1.05313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11449e+02   -2.11831e+02    4.76054e+01    3.57609e-06

           Step           Time
       51400000   102800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54568e+03    1.81522e+04    1.24417e+04    1.05830e+03   -2.95369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53384e+03    1.03997e+05    2.77524e+05   -1.71945e+04   -2.14849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21276e+04   -1.73125e+06    3.48599e+05   -1.38265e+06   -1.05314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.12120e+02   -4.52857e+01    3.61254e-06

           Step           Time
       51405000   102810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52330e+03    1.82534e+04    1.24042e+04    1.12389e+03   -2.93013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49234e+03    1.03473e+05    2.79770e+05   -1.71871e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18547e+04   -1.73266e+06    3.48167e+05   -1.38450e+06   -1.05314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.11936e+02   -5.17632e+01    3.54510e-06

           Step           Time
       51410000   102820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40969e+03    1.86309e+04    1.24993e+04    1.14277e+03   -2.88142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43946e+03    1.03865e+05    2.78767e+05   -1.71594e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19737e+04   -1.73064e+06    3.49226e+05   -1.38142e+06   -1.05309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11257e+02   -2.61605e+01    3.61295e-06

           Step           Time
       51415000   102830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92030e+03    1.83906e+04    1.24567e+04    1.03411e+03   -2.96833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46293e+03    1.03917e+05    2.78233e+05   -1.71470e+04   -2.14988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21105e+04   -1.73147e+06    3.49121e+05   -1.38235e+06   -1.05304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.10952e+02   -8.28404e+01    3.62025e-06

           Step           Time
       51420000   102840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39313e+03    1.81973e+04    1.23276e+04    1.06014e+03   -2.98725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50024e+03    1.04198e+05    2.81807e+05   -1.72053e+04   -2.15460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22844e+04   -1.73302e+06    3.48747e+05   -1.38428e+06   -1.05302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.12386e+02    8.70577e+01    3.67061e-06

           Step           Time
       51425000   102850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63545e+03    1.82875e+04    1.23019e+04    1.07941e+03   -2.90458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55299e+03    1.04187e+05    2.79319e+05   -1.71815e+04   -2.15178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19782e+04   -1.73253e+06    3.49493e+05   -1.38303e+06   -1.05302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.11800e+02   -1.48471e+01    3.73154e-06

           Step           Time
       51430000   102860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40262e+03    1.83022e+04    1.24704e+04    1.09619e+03   -2.88426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63448e+03    1.04341e+05    2.79368e+05   -1.71950e+04   -2.14907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21735e+04   -1.72936e+06    3.47593e+05   -1.38177e+06   -1.05294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.12131e+02    1.23344e+02    3.62479e-06

           Step           Time
       51435000   102870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74925e+03    1.84907e+04    1.23643e+04    1.10152e+03   -2.92492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31708e+03    1.03485e+05    2.80859e+05   -1.71641e+04   -2.15135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22023e+04   -1.73086e+06    3.50271e+05   -1.38059e+06   -1.05291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14355e+02   -2.11372e+02    2.73299e+01    3.70530e-06

           Step           Time
       51440000   102880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39365e+03    1.85580e+04    1.25210e+04    1.13314e+03   -3.00937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46348e+03    1.04378e+05    2.82074e+05   -1.71800e+04   -2.15234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20443e+04   -1.72997e+06    3.48318e+05   -1.38165e+06   -1.05288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.11762e+02    1.49884e+02    3.40369e-06

           Step           Time
       51445000   102890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48033e+03    1.82769e+04    1.24540e+04    1.05718e+03   -2.89912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55086e+03    1.04096e+05    2.80443e+05   -1.71858e+04   -2.15345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19468e+04   -1.73323e+06    3.48274e+05   -1.38496e+06   -1.05284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11904e+02   -2.71741e+01    3.60406e-06

           Step           Time
       51450000   102900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64959e+03    1.85367e+04    1.23604e+04    1.03741e+03   -2.95523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54994e+03    1.03193e+05    2.79387e+05   -1.71338e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21615e+04   -1.72968e+06    3.49141e+05   -1.38054e+06   -1.05281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.10628e+02   -1.17489e+01    3.57223e-06

           Step           Time
       51455000   102910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63913e+03    1.84800e+04    1.24905e+04    1.16264e+03   -2.80760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34783e+03    1.03812e+05    2.76703e+05   -1.71949e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21121e+04   -1.73068e+06    3.47376e+05   -1.38331e+06   -1.05276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11756e+02   -2.12129e+02   -1.33651e+02    3.34680e-06

           Step           Time
       51460000   102920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66446e+03    1.85828e+04    1.23302e+04    1.03989e+03   -2.95705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36220e+03    1.03666e+05    2.74729e+05   -1.71793e+04   -2.14180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23004e+04   -1.72726e+06    3.49286e+05   -1.37797e+06   -1.05278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11744e+02   -1.70500e+02    3.81235e-06

           Step           Time
       51465000   102930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.84531e+03    1.82955e+04    1.24180e+04    1.15560e+03   -2.92628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47225e+03    1.03668e+05    2.75533e+05   -1.71223e+04   -2.14073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21256e+04   -1.72527e+06    3.47958e+05   -1.37731e+06   -1.05274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10344e+02   -1.25838e+02    3.42990e-06

           Step           Time
       51470000   102940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63171e+03    1.80677e+04    1.24382e+04    1.03147e+03   -2.90923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50891e+03    1.04264e+05    2.77630e+05   -1.71584e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22468e+04   -1.72903e+06    3.48632e+05   -1.38040e+06   -1.05272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11230e+02   -4.55876e+01    3.53698e-06

           Step           Time
       51475000   102950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69949e+03    1.82665e+04    1.24200e+04    1.07407e+03   -2.93087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46133e+03    1.04172e+05    2.79644e+05   -1.71744e+04   -2.14924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21337e+04   -1.72948e+06    3.49295e+05   -1.38018e+06   -1.05268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.11624e+02    3.01061e+01    3.53745e-06

           Step           Time
       51480000   102960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60638e+03    1.79621e+04    1.23543e+04    1.00103e+03   -2.89017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60593e+03    1.03936e+05    2.78130e+05   -1.71378e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19963e+04   -1.72969e+06    3.48045e+05   -1.38165e+06   -1.05267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.10725e+02   -6.04929e+01    3.57765e-06

           Step           Time
       51485000   102970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42826e+03    1.83170e+04    1.24753e+04    1.09119e+03   -2.92388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63638e+03    1.03698e+05    2.79118e+05   -1.71237e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22126e+04   -1.72756e+06    3.48167e+05   -1.37939e+06   -1.05264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.10379e+02   -2.84874e+00    3.61726e-06

           Step           Time
       51490000   102980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47750e+03    1.81866e+04    1.24168e+04    1.20267e+03   -2.95406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50891e+03    1.04347e+05    2.78553e+05   -1.71695e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20562e+04   -1.72979e+06    3.47707e+05   -1.38208e+06   -1.05259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.11503e+02    1.58393e+01    3.58916e-06

           Step           Time
       51495000   102990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55398e+03    1.88635e+04    1.23608e+04    1.10383e+03   -2.86326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38090e+03    1.03960e+05    2.78636e+05   -1.71128e+04   -2.14773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20293e+04   -1.72882e+06    3.51780e+05   -1.37704e+06   -1.05256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15709e+02   -2.10112e+02   -4.37037e+01    3.50061e-06

           Step           Time
       51500000   103000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65722e+03    1.84227e+04    1.25379e+04    1.07769e+03   -2.97071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47397e+03    1.03765e+05    2.77800e+05   -1.71441e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.72999e+06    3.48333e+05   -1.38165e+06   -1.05252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10880e+02   -1.22365e+02    3.73801e-06

           Step           Time
       51505000   103010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.86416e+03    1.84261e+04    1.25486e+04    1.10817e+03   -2.95992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39210e+03    1.04022e+05    2.79004e+05   -1.71491e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21648e+04   -1.72647e+06    3.49733e+05   -1.37674e+06   -1.05250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.11004e+02    2.23204e+01    3.44044e-06

           Step           Time
       51510000   103020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.21174e+03    1.85376e+04    1.24425e+04    1.10608e+03   -2.96838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45612e+03    1.04255e+05    2.79599e+05   -1.71609e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22461e+04   -1.72753e+06    3.49326e+05   -1.37820e+06   -1.05250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.11293e+02    7.80236e+01    3.71882e-06

           Step           Time
       51515000   103030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67290e+03    1.82403e+04    1.24082e+04    1.09155e+03   -2.99540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49662e+03    1.03990e+05    2.79799e+05   -1.71570e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21751e+04   -1.72778e+06    3.49061e+05   -1.37872e+06   -1.05244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11197e+02    3.38188e+01    3.53568e-06

           Step           Time
       51520000   103040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40875e+03    1.83803e+04    1.23257e+04    1.11614e+03   -2.86604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54320e+03    1.04216e+05    2.79003e+05   -1.72121e+04   -2.15049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20511e+04   -1.73153e+06    3.48706e+05   -1.38282e+06   -1.05242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.12554e+02    2.49527e+01    3.56770e-06

           Step           Time
       51525000   103050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37238e+03    1.85456e+04    1.24167e+04    1.16112e+03   -3.03380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65211e+03    1.03605e+05    2.79571e+05   -1.71408e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21402e+04   -1.72856e+06    3.49398e+05   -1.37916e+06   -1.05240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10798e+02    6.07891e+01    3.55368e-06

           Step           Time
       51530000   103060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43440e+03    1.82419e+04    1.24205e+04    1.15205e+03   -2.91515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58146e+03    1.03880e+05    2.79598e+05   -1.71653e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22677e+04   -1.72954e+06    3.47431e+05   -1.38211e+06   -1.05237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.11400e+02    8.51151e+01    3.48209e-06

           Step           Time
       51535000   103070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75163e+03    1.81907e+04    1.22115e+04    1.02239e+03   -2.86458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44201e+03    1.04031e+05    2.78829e+05   -1.71812e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20069e+04   -1.72948e+06    3.47931e+05   -1.38155e+06   -1.05231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.11792e+02   -1.69308e+01    3.45395e-06

           Step           Time
       51540000   103080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57693e+03    1.84942e+04    1.27216e+04    1.04826e+03   -2.94955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52103e+03    1.03502e+05    2.76470e+05   -1.71578e+04   -2.14504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22251e+04   -1.72859e+06    3.49278e+05   -1.37931e+06   -1.05231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11217e+02   -1.41346e+02    3.71227e-06

           Step           Time
       51545000   103090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52318e+03    1.81561e+04    1.25142e+04    1.19307e+03   -3.06184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58268e+03    1.04039e+05    2.78514e+05   -1.71291e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20797e+04   -1.73053e+06    3.48141e+05   -1.38239e+06   -1.05225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10510e+02   -7.12180e+01    3.76351e-06

           Step           Time
       51550000   103100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49429e+03    1.83767e+04    1.22506e+04    1.08443e+03   -2.84732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52457e+03    1.04135e+05    2.79172e+05   -1.72013e+04   -2.15112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20490e+04   -1.73208e+06    3.47657e+05   -1.38443e+06   -1.05222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.12288e+02    2.17046e+01    3.49721e-06

           Step           Time
       51555000   103110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23858e+03    1.81426e+04    1.22441e+04    1.09584e+03   -2.91115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46892e+03    1.04337e+05    2.79893e+05   -1.71670e+04   -2.14933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21082e+04   -1.72988e+06    3.46533e+05   -1.38335e+06   -1.05223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11000e+02   -2.11442e+02   -5.53778e+00    3.51551e-06

           Step           Time
       51560000   103120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54367e+03    1.82273e+04    1.26554e+04    1.09291e+03   -2.85700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55759e+03    1.04490e+05    2.78966e+05   -1.71670e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20080e+04   -1.73088e+06    3.50023e+05   -1.38086e+06   -1.05222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.11442e+02    3.76901e+01    3.52488e-06

           Step           Time
       51565000   103130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48576e+03    1.84169e+04    1.22154e+04    1.06037e+03   -2.82550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53878e+03    1.04036e+05    2.78354e+05   -1.71565e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22073e+04   -1.72971e+06    3.48952e+05   -1.38076e+06   -1.05218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11183e+02    3.00967e+01    3.64494e-06

           Step           Time
       51570000   103140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67773e+03    1.81751e+04    1.22967e+04    1.08748e+03   -2.82348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49946e+03    1.03847e+05    2.79191e+05   -1.71305e+04   -2.14684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22707e+04   -1.72775e+06    3.48446e+05   -1.37930e+06   -1.05217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10545e+02    4.66280e+01    3.48339e-06

           Step           Time
       51575000   103150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37313e+03    1.82012e+04    1.23531e+04    1.05128e+03   -2.85428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53025e+03    1.04075e+05    2.81138e+05   -1.71670e+04   -2.15203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20974e+04   -1.73123e+06    3.47341e+05   -1.38389e+06   -1.05216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11725e+02   -2.11442e+02    1.28523e+02    3.47252e-06

           Step           Time
       51580000   103160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81502e+03    1.85500e+04    1.22115e+04    1.07689e+03   -2.85310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51645e+03    1.03533e+05    2.77522e+05   -1.71316e+04   -2.14638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21894e+04   -1.72895e+06    3.48456e+05   -1.38050e+06   -1.05211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.10573e+02   -1.13231e+02    3.53054e-06

           Step           Time
       51585000   103170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54630e+03    1.81715e+04    1.24412e+04    1.05028e+03   -2.87737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49686e+03    1.04204e+05    2.77081e+05   -1.71168e+04   -2.14575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21197e+04   -1.72863e+06    3.48708e+05   -1.37992e+06   -1.05212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10209e+02   -1.22281e+02    3.65226e-06

           Step           Time
       51590000   103180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43712e+03    1.82082e+04    1.24558e+04    1.03847e+03   -2.99821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50318e+03    1.03804e+05    2.79087e+05   -1.71656e+04   -2.14839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20104e+04   -1.73001e+06    3.47593e+05   -1.38242e+06   -1.05207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.11409e+02    2.73890e+01    3.65181e-06

           Step           Time
       51595000   103190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58516e+03    1.80352e+04    1.24840e+04    1.13242e+03   -2.96831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53919e+03    1.04196e+05    2.79997e+05   -1.71775e+04   -2.15070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19993e+04   -1.73087e+06    3.48858e+05   -1.38202e+06   -1.05204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11702e+02    6.33777e+01    3.60350e-06

           Step           Time
       51600000   103200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61803e+03    1.86068e+04    1.25339e+04    1.11734e+03   -2.97524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38493e+03    1.03777e+05    2.77947e+05   -1.71154e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21887e+04   -1.72841e+06    3.48334e+05   -1.38008e+06   -1.05202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10176e+02   -5.90219e+01    3.50433e-06

           Step           Time
       51605000   103210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52602e+03    1.84246e+04    1.23913e+04    1.12686e+03   -2.77031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33569e+03    1.04130e+05    2.76089e+05   -1.71671e+04   -2.14500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19166e+04   -1.72900e+06    3.47635e+05   -1.38136e+06   -1.05198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11446e+02   -8.99536e+01    3.59608e-06

           Step           Time
       51610000   103220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24905e+03    1.82945e+04    1.24796e+04    1.11507e+03   -2.81934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49062e+03    1.04368e+05    2.78750e+05   -1.71467e+04   -2.14873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23095e+04   -1.72964e+06    3.49111e+05   -1.38053e+06   -1.05198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10944e+02    2.47258e+01    3.72242e-06

           Step           Time
       51615000   103230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28485e+03    1.82747e+04    1.24591e+04    1.16350e+03   -2.95939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49588e+03    1.04341e+05    2.80707e+05   -1.71500e+04   -2.14841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22581e+04   -1.72754e+06    3.47910e+05   -1.37963e+06   -1.05193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11025e+02    1.00030e+02    3.60402e-06

           Step           Time
       51620000   103240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61729e+03    1.80977e+04    1.23572e+04    1.07392e+03   -2.90195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55169e+03    1.04297e+05    2.78369e+05   -1.71730e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20660e+04   -1.73057e+06    3.48170e+05   -1.38239e+06   -1.05189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12469e+02   -2.11591e+02   -1.17361e+01    3.42410e-06

           Step           Time
       51625000   103250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55563e+03    1.84715e+04    1.23897e+04    1.09651e+03   -3.01376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49083e+03    1.03911e+05    2.78795e+05   -1.71717e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21891e+04   -1.73009e+06    3.48893e+05   -1.38120e+06   -1.05186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11558e+02    7.84361e+01    3.59664e-06

           Step           Time
       51630000   103260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.85118e+03    1.84458e+04    1.25563e+04    1.09295e+03   -2.90228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.28261e+03    1.03698e+05    2.79621e+05   -1.71652e+04   -2.14901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21755e+04   -1.72936e+06    3.49996e+05   -1.37936e+06   -1.05184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14108e+02   -2.11398e+02   -7.85655e+00    3.66203e-06

           Step           Time
       51635000   103270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45445e+03    1.80894e+04    1.23020e+04    1.08044e+03   -2.99013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63628e+03    1.04258e+05    2.76238e+05   -1.71386e+04   -2.14674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22579e+04   -1.73055e+06    3.48130e+05   -1.38242e+06   -1.05180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.10746e+02   -1.48817e+02    3.69113e-06

           Step           Time
       51640000   103280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30718e+03    1.81891e+04    1.23927e+04    1.07260e+03   -2.87825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56491e+03    1.04018e+05    2.79694e+05   -1.72085e+04   -2.14697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21390e+04   -1.72768e+06    3.46989e+05   -1.38069e+06   -1.05174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11409e+02   -2.12465e+02    9.24757e+01    3.61556e-06

           Step           Time
       51645000   103290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44400e+03    1.80988e+04    1.22987e+04    1.12963e+03   -2.94109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32831e+03    1.03917e+05    2.78068e+05   -1.71448e+04   -2.14771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19104e+04   -1.73060e+06    3.48341e+05   -1.38226e+06   -1.05171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10897e+02   -8.43291e+01    3.58161e-06

           Step           Time
       51650000   103300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34898e+03    1.82482e+04    1.24683e+04    1.08602e+03   -2.85656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52124e+03    1.04033e+05    2.78559e+05   -1.71552e+04   -2.14696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22328e+04   -1.72847e+06    3.49163e+05   -1.37931e+06   -1.05166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.11152e+02    9.64283e+00    3.44048e-06

           Step           Time
       51655000   103310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51031e+03    1.84444e+04    1.24209e+04    1.05601e+03   -2.88277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47897e+03    1.04221e+05    2.78854e+05   -1.71357e+04   -2.14601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21348e+04   -1.72691e+06    3.49706e+05   -1.37720e+06   -1.05164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.10674e+02    1.53140e+00    3.62191e-06

           Step           Time
       51660000   103320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52375e+03    1.81812e+04    1.25464e+04    1.10137e+03   -2.90340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52273e+03    1.03331e+05    2.80115e+05   -1.72100e+04   -2.15167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20942e+04   -1.73237e+06    3.46521e+05   -1.38585e+06   -1.05158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10989e+02   -2.12502e+02    5.71671e+01    3.55363e-06

           Step           Time
       51665000   103330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69000e+03    1.81175e+04    1.25509e+04    1.06460e+03   -3.00332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53072e+03    1.03791e+05    2.78093e+05   -1.71842e+04   -2.14781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20833e+04   -1.73008e+06    3.49406e+05   -1.38067e+06   -1.05153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.11866e+02   -3.08817e+01    3.65934e-06

           Step           Time
       51670000   103340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64540e+03    1.79517e+04    1.24352e+04    1.07923e+03   -2.95105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46725e+03    1.03889e+05    2.79096e+05   -1.71748e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21503e+04   -1.72960e+06    3.49171e+05   -1.38043e+06   -1.05150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.11635e+02   -2.51664e+01    3.64494e-06

           Step           Time
       51675000   103350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39950e+03    1.84418e+04    1.24048e+04    1.03740e+03   -2.92602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35517e+03    1.03592e+05    2.81884e+05   -1.71754e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21052e+04   -1.73080e+06    3.48958e+05   -1.38184e+06   -1.05143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11650e+02    1.07201e+02    3.43249e-06

           Step           Time
       51680000   103360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41215e+03    1.81832e+04    1.23795e+04    1.05765e+03   -2.97650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48659e+03    1.03569e+05    2.81736e+05   -1.71477e+04   -2.15419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19308e+04   -1.73356e+06    3.47830e+05   -1.38573e+06   -1.05146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12164e+02   -2.10967e+02    3.12576e+01    3.45850e-06

           Step           Time
       51685000   103370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39459e+03    1.80733e+04    1.23573e+04    1.14395e+03   -2.88562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47029e+03    1.03784e+05    2.78822e+05   -1.71384e+04   -2.15001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20129e+04   -1.73198e+06    3.49843e+05   -1.38214e+06   -1.05145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13970e+02   -2.10740e+02   -3.21681e-01    3.62952e-06

           Step           Time
       51690000   103380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63901e+03    1.83350e+04    1.24912e+04    1.10236e+03   -2.88396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46936e+03    1.03415e+05    2.77071e+05   -1.71697e+04   -2.14623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20932e+04   -1.72967e+06    3.49989e+05   -1.37968e+06   -1.05140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14101e+02   -2.11510e+02   -4.22282e+01    3.45999e-06

           Step           Time
       51695000   103390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62454e+03    1.85652e+04    1.25034e+04    1.07280e+03   -2.90595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47401e+03    1.03050e+05    2.80433e+05   -1.71446e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21305e+04   -1.73207e+06    3.47809e+05   -1.38426e+06   -1.05135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12145e+02   -2.10891e+02   -2.32009e+01    3.63511e-06

           Step           Time
       51700000   103400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52779e+03    1.83368e+04    1.24749e+04    1.09534e+03   -2.89018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58046e+03    1.04135e+05    2.79156e+05   -1.71560e+04   -2.14936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21113e+04   -1.72999e+06    3.49410e+05   -1.38058e+06   -1.05130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.11173e+02    1.29348e+01    3.55235e-06

           Step           Time
       51705000   103410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40231e+03    1.81621e+04    1.24249e+04    1.11668e+03   -2.86658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41459e+03    1.04157e+05    2.77304e+05   -1.71746e+04   -2.14790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20938e+04   -1.73087e+06    3.47772e+05   -1.38310e+06   -1.05127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12112e+02   -2.11630e+02   -9.08869e+00    3.53556e-06

           Step           Time
       51710000   103420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59354e+03    1.82064e+04    1.24887e+04    1.14103e+03   -2.80870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59359e+03    1.04330e+05    2.81622e+05   -1.71861e+04   -2.15158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18650e+04   -1.72974e+06    3.48502e+05   -1.38124e+06   -1.05124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11912e+02    1.26120e+02    3.46426e-06

           Step           Time
       51715000   103430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26742e+03    1.83548e+04    1.23870e+04    1.08536e+03   -2.97370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56527e+03    1.04248e+05    2.78908e+05   -1.72376e+04   -2.14896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23059e+04   -1.73005e+06    3.47615e+05   -1.38243e+06   -1.05122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11971e+02   -2.13184e+02    1.08955e+02    3.56209e-06

           Step           Time
       51720000   103440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73292e+03    1.86495e+04    1.26597e+04    1.07941e+03   -2.96520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56465e+03    1.03782e+05    2.77595e+05   -1.71186e+04   -2.14482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20744e+04   -1.72676e+06    3.48958e+05   -1.37781e+06   -1.05115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10254e+02   -5.22342e+01    3.51194e-06

           Step           Time
       51725000   103450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60522e+03    1.80302e+04    1.24376e+04    1.07500e+03   -2.89929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43628e+03    1.03909e+05    2.78833e+05   -1.71665e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20413e+04   -1.73090e+06    3.46714e+05   -1.38418e+06   -1.05115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11163e+02   -2.11430e+02   -4.38657e+01    3.65523e-06

           Step           Time
       51730000   103460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48783e+03    1.87967e+04    1.24284e+04    1.06983e+03   -2.90171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58070e+03    1.04009e+05    2.78554e+05   -1.71519e+04   -2.14535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21836e+04   -1.72629e+06    3.50050e+05   -1.37624e+06   -1.05108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14157e+02   -2.11071e+02    4.36403e+01    3.42098e-06

           Step           Time
       51735000   103470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39490e+03    1.84580e+04    1.23229e+04    1.15666e+03   -2.95293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49046e+03    1.04101e+05    2.78306e+05   -1.71957e+04   -2.15042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23296e+04   -1.73201e+06    3.49060e+05   -1.38295e+06   -1.05107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.12148e+02   -5.24935e+00    3.50613e-06

           Step           Time
       51740000   103480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82156e+03    1.82274e+04    1.22772e+04    1.05136e+03   -2.97008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46776e+03    1.04096e+05    2.79500e+05   -1.71827e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20990e+04   -1.72931e+06    3.47372e+05   -1.38194e+06   -1.05101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11753e+02   -2.11829e+02    2.43530e+01    3.31312e-06

           Step           Time
       51745000   103490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49236e+03    1.84441e+04    1.25109e+04    1.11974e+03   -3.02654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47114e+03    1.04306e+05    2.77063e+05   -1.71450e+04   -2.14624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19925e+04   -1.72901e+06    3.49481e+05   -1.37953e+06   -1.05099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.10901e+02   -9.44325e+01    3.57013e-06

           Step           Time
       51750000   103500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48034e+03    1.80015e+04    1.21600e+04    1.02152e+03   -2.75466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49541e+03    1.04005e+05    2.78726e+05   -1.71073e+04   -2.14941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20365e+04   -1.73134e+06    3.46298e+05   -1.38504e+06   -1.05093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10789e+02   -2.09977e+02   -4.60135e+01    3.44227e-06

           Step           Time
       51755000   103510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40824e+03    1.84699e+04    1.24773e+04    1.04645e+03   -2.91322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39184e+03    1.04282e+05    2.78506e+05   -1.71727e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22202e+04   -1.73167e+06    3.48461e+05   -1.38320e+06   -1.05087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11584e+02   -4.28482e+01    3.50030e-06

           Step           Time
       51760000   103520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47607e+03    1.85888e+04    1.24526e+04    1.07137e+03   -2.92023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52589e+03    1.04200e+05    2.76944e+05   -1.71523e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21468e+04   -1.72907e+06    3.49513e+05   -1.37956e+06   -1.05083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.11081e+02   -6.76610e+01    3.53929e-06

           Step           Time
       51765000   103530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53149e+03    1.82703e+04    1.23176e+04    1.07308e+03   -2.87914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59463e+03    1.03915e+05    2.79321e+05   -1.71338e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22680e+04   -1.72947e+06    3.47710e+05   -1.38176e+06   -1.05079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12056e+02   -2.10627e+02   -4.83307e+01    3.54913e-06

           Step           Time
       51770000   103540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43063e+03    1.82196e+04    1.24814e+04    1.13489e+03   -2.86301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38770e+03    1.03776e+05    2.80498e+05   -1.71589e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20461e+04   -1.73193e+06    3.48800e+05   -1.38313e+06   -1.05076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11243e+02   -2.32682e+00    3.58092e-06

           Step           Time
       51775000   103550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53360e+03    1.82078e+04    1.26482e+04    1.12208e+03   -2.96954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54994e+03    1.04422e+05    2.78921e+05   -1.71172e+04   -2.14627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20620e+04   -1.72689e+06    3.47924e+05   -1.37897e+06   -1.05075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.10220e+02   -1.49761e+01    3.43491e-06

           Step           Time
       51780000   103560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65148e+03    1.83059e+04    1.24817e+04    1.09825e+03   -2.99045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55204e+03    1.04086e+05    2.79086e+05   -1.71770e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21756e+04   -1.72982e+06    3.48387e+05   -1.38143e+06   -1.05069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.11690e+02    3.85865e+01    3.44350e-06

           Step           Time
       51785000   103570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55331e+03    1.85504e+04    1.23071e+04    1.14455e+03   -2.94210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40917e+03    1.03977e+05    2.80005e+05   -1.71660e+04   -2.15071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22919e+04   -1.73058e+06    3.49980e+05   -1.38060e+06   -1.05072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14094e+02   -2.11417e+02    4.67045e+01    3.64676e-06

           Step           Time
       51790000   103580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46740e+03    1.84662e+04    1.25321e+04    1.10930e+03   -3.05978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43066e+03    1.03517e+05    2.79394e+05   -1.71200e+04   -2.14874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20078e+04   -1.73000e+06    3.48936e+05   -1.38106e+06   -1.05067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10288e+02   -5.31221e+01    3.40752e-06

           Step           Time
       51795000   103590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69502e+03    1.84659e+04    1.27108e+04    1.02933e+03   -3.00319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49028e+03    1.03723e+05    2.78209e+05   -1.71450e+04   -2.14895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21264e+04   -1.73065e+06    3.48133e+05   -1.38252e+06   -1.05065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.10902e+02   -4.99006e+01    3.52791e-06

           Step           Time
       51800000   103600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55120e+03    1.81055e+04    1.23524e+04    1.02875e+03   -2.87575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50789e+03    1.03879e+05    2.77881e+05   -1.71717e+04   -2.14607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20849e+04   -1.72872e+06    3.47813e+05   -1.38091e+06   -1.05064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.11559e+02   -3.64880e+01    3.62832e-06

           Step           Time
       51805000   103610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60768e+03    1.81980e+04    1.25258e+04    1.14214e+03   -2.89942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54874e+03    1.04405e+05    2.79725e+05   -1.71886e+04   -2.14917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21225e+04   -1.72898e+06    3.51644e+05   -1.37734e+06   -1.05062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15587e+02   -2.11974e+02    2.38608e+01    3.62553e-06

           Step           Time
       51810000   103620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53256e+03    1.84135e+04    1.24824e+04    1.16607e+03   -3.03553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43264e+03    1.04050e+05    2.78160e+05   -1.71698e+04   -2.14640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21339e+04   -1.72823e+06    3.50980e+05   -1.37725e+06   -1.05058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14991e+02   -2.11512e+02   -4.46865e+00    3.54406e-06

           Step           Time
       51815000   103630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54706e+03    1.83300e+04    1.23886e+04    1.03862e+03   -2.99201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44174e+03    1.03825e+05    2.80769e+05   -1.72056e+04   -2.15231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21305e+04   -1.73203e+06    3.48411e+05   -1.38362e+06   -1.05054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.12394e+02    2.88394e+01    3.26312e-06

           Step           Time
       51820000   103640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62680e+03    1.84006e+04    1.25944e+04    1.08333e+03   -2.94452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51805e+03    1.03702e+05    2.80017e+05   -1.71545e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21850e+04   -1.72927e+06    3.48655e+05   -1.38061e+06   -1.05050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11134e+02    5.63642e+01    3.36243e-06

           Step           Time
       51825000   103650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73108e+03    1.87083e+04    1.25096e+04    1.15128e+03   -3.04177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51202e+03    1.04100e+05    2.76019e+05   -1.71720e+04   -2.14381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21122e+04   -1.72719e+06    3.50482e+05   -1.37670e+06   -1.05045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14544e+02   -2.11566e+02   -1.06615e+02    3.39436e-06

           Step           Time
       51830000   103660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62288e+03    1.81036e+04    1.25858e+04    1.11046e+03   -3.09712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48496e+03    1.04114e+05    2.78722e+05   -1.71765e+04   -2.14725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20344e+04   -1.72875e+06    3.49774e+05   -1.37898e+06   -1.05044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13908e+02   -2.11677e+02    8.82937e+00    3.65231e-06

           Step           Time
       51835000   103670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37527e+03    1.83177e+04    1.25171e+04    1.10099e+03   -2.91708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48909e+03    1.04114e+05    2.75718e+05   -1.71720e+04   -2.14453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21296e+04   -1.72886e+06    3.49665e+05   -1.37919e+06   -1.05039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.11566e+02   -9.79389e+01    3.66187e-06

           Step           Time
       51840000   103680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53874e+03    1.83511e+04    1.24867e+04    1.11521e+03   -2.95298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56939e+03    1.03849e+05    2.80622e+05   -1.71864e+04   -2.15214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21885e+04   -1.73156e+06    3.48784e+05   -1.38278e+06   -1.05036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11921e+02    6.45535e+01    3.48188e-06

           Step           Time
       51845000   103690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38010e+03    1.86774e+04    1.23844e+04    1.08358e+03   -2.92945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43775e+03    1.04244e+05    2.78241e+05   -1.71738e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22647e+04   -1.73058e+06    3.48370e+05   -1.38221e+06   -1.05031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.11610e+02   -5.19374e+01    3.46231e-06

           Step           Time
       51850000   103700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68080e+03    1.84401e+04    1.24975e+04    1.09546e+03   -2.93922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55991e+03    1.03633e+05    2.78736e+05   -1.71478e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21186e+04   -1.72876e+06    3.49025e+05   -1.37973e+06   -1.05029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10972e+02   -1.18844e+01    3.36640e-06

           Step           Time
       51855000   103710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43284e+03    1.82908e+04    1.24798e+04    1.09255e+03   -2.93626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39759e+03    1.04070e+05    2.78783e+05   -1.71825e+04   -2.14747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19945e+04   -1.72905e+06    3.49459e+05   -1.37959e+06   -1.05030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.11823e+02   -2.56589e+01    3.53852e-06

           Step           Time
       51860000   103720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55027e+03    1.82534e+04    1.25624e+04    1.11564e+03   -2.96395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55929e+03    1.04321e+05    2.80510e+05   -1.71581e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22007e+04   -1.73018e+06    3.49868e+05   -1.38031e+06   -1.05027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13993e+02   -2.11224e+02    1.02688e+02    3.68021e-06

           Step           Time
       51865000   103730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57163e+03    1.87782e+04    1.24603e+04    1.04950e+03   -2.95984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54827e+03    1.03996e+05    2.78260e+05   -1.71713e+04   -2.14800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21641e+04   -1.72931e+06    3.50275e+05   -1.37903e+06   -1.05022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14358e+02   -2.11548e+02   -1.60347e+00    3.60896e-06

           Step           Time
       51870000   103740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54506e+03    1.82049e+04    1.25625e+04    1.12621e+03   -2.90493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52935e+03    1.03912e+05    2.78118e+05   -1.71863e+04   -2.14848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19224e+04   -1.73065e+06    3.48904e+05   -1.38175e+06   -1.05019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11918e+02   -3.84975e+01    3.63169e-06

           Step           Time
       51875000   103750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33414e+03    1.87919e+04    1.23488e+04    1.11353e+03   -2.99634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64031e+03    1.03931e+05    2.76095e+05   -1.71266e+04   -2.14450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20983e+04   -1.72827e+06    3.48541e+05   -1.37973e+06   -1.05014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.10451e+02   -2.97884e+01    3.49575e-06

           Step           Time
       51880000   103760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69048e+03    1.80364e+04    1.24756e+04    1.10187e+03   -2.85941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54808e+03    1.03928e+05    2.77203e+05   -1.71568e+04   -2.14586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18270e+04   -1.72907e+06    3.47175e+05   -1.38190e+06   -1.05014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11576e+02   -2.11191e+02   -1.17713e+02    3.43919e-06

           Step           Time
       51885000   103770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78827e+03    1.83987e+04    1.23916e+04    1.09644e+03   -3.06594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53900e+03    1.03781e+05    2.79796e+05   -1.71530e+04   -2.14922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21422e+04   -1.72950e+06    3.48930e+05   -1.38057e+06   -1.05007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11099e+02   -2.84496e+01    3.43285e-06

Writing checkpoint, step 51885400 at Thu Dec 14 10:44:24 2023


           Step           Time
       51890000   103780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60478e+03    1.82536e+04    1.23798e+04    1.16178e+03   -2.98374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52922e+03    1.03555e+05    2.79990e+05   -1.71781e+04   -2.14679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23230e+04   -1.72716e+06    3.48099e+05   -1.37906e+06   -1.05007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.11717e+02    9.70707e+01    3.61062e-06

           Step           Time
       51895000   103790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50156e+03    1.80926e+04    1.24133e+04    1.07244e+03   -2.97806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46211e+03    1.03868e+05    2.79246e+05   -1.71417e+04   -2.14909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.24031e+04   -1.73015e+06    3.47506e+05   -1.38264e+06   -1.05002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11873e+02   -2.10820e+02   -5.75775e+01    3.60313e-06

           Step           Time
       51900000   103800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51347e+03    1.84055e+04    1.23538e+04    1.04040e+03   -2.93095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44940e+03    1.04124e+05    2.79174e+05   -1.71195e+04   -2.14723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19681e+04   -1.72825e+06    3.49606e+05   -1.37864e+06   -1.04999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.10276e+02   -2.83494e+01    3.50363e-06

           Step           Time
       51905000   103810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55816e+03    1.86338e+04    1.24168e+04    1.13487e+03   -3.02390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54007e+03    1.04054e+05    2.78602e+05   -1.71693e+04   -2.14974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21502e+04   -1.73085e+06    3.49005e+05   -1.38184e+06   -1.04991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.11498e+02    1.05314e+01    3.49499e-06

           Step           Time
       51910000   103820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56898e+03    1.84938e+04    1.25586e+04    1.12840e+03   -2.91445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46931e+03    1.03842e+05    2.78038e+05   -1.71838e+04   -2.14681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22491e+04   -1.72856e+06    3.50521e+05   -1.37804e+06   -1.04996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14579e+02   -2.11856e+02    2.38152e+01    3.51687e-06

           Step           Time
       51915000   103830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72131e+03    1.82928e+04    1.23690e+04    1.09001e+03   -2.96982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52619e+03    1.03854e+05    2.79491e+05   -1.71734e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22247e+04   -1.72904e+06    3.48651e+05   -1.38039e+06   -1.04986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.11600e+02    4.15821e+01    3.84263e-06

           Step           Time
       51920000   103840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68994e+03    1.85102e+04    1.24455e+04    1.07984e+03   -2.90367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53051e+03    1.03771e+05    2.78013e+05   -1.72073e+04   -2.14576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22898e+04   -1.72755e+06    3.50736e+05   -1.37681e+06   -1.04985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14771e+02   -2.12434e+02    2.70323e+01    3.71480e-06

           Step           Time
       51925000   103850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.08351e+03    1.84871e+04    1.26189e+04    1.12702e+03   -2.96077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35636e+03    1.03661e+05    2.78327e+05   -1.71645e+04   -2.14654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20710e+04   -1.72793e+06    3.49511e+05   -1.37842e+06   -1.04980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11381e+02   -8.29251e+01    3.50222e-06

           Step           Time
       51930000   103860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53157e+03    1.85240e+04    1.23610e+04    1.18597e+03   -2.86158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44137e+03    1.03897e+05    2.79663e+05   -1.71519e+04   -2.14804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21096e+04   -1.72834e+06    3.48873e+05   -1.37946e+06   -1.04976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11072e+02    3.85993e+01    3.75692e-06

           Step           Time
       51935000   103870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.28348e+03    1.79677e+04    1.23431e+04    1.06431e+03   -2.85134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.71652e+03    1.03835e+05    2.80203e+05   -1.71528e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21485e+04   -1.73230e+06    3.48740e+05   -1.38356e+06   -1.04977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11094e+02    6.99049e+01    3.61237e-06

           Step           Time
       51940000   103880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50442e+03    1.84407e+04    1.25129e+04    1.08219e+03   -2.88614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53360e+03    1.03852e+05    2.80040e+05   -1.71174e+04   -2.14887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21653e+04   -1.72874e+06    3.48825e+05   -1.37992e+06   -1.04967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.10225e+02    2.50665e+01    3.40016e-06

           Step           Time
       51945000   103890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61586e+03    1.84311e+04    1.26979e+04    1.12223e+03   -2.95979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51437e+03    1.04688e+05    2.78628e+05   -1.71750e+04   -2.14876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22982e+04   -1.72890e+06    3.48936e+05   -1.37996e+06   -1.04964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11639e+02    4.15974e+01    3.69743e-06

           Step           Time
       51950000   103900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50913e+03    1.82845e+04    1.26326e+04    1.05572e+03   -2.93663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51332e+03    1.03988e+05    2.80005e+05   -1.71591e+04   -2.15141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19845e+04   -1.73153e+06    3.49609e+05   -1.38192e+06   -1.04971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.11249e+02    4.76982e+00    3.67399e-06

           Step           Time
       51955000   103910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53156e+03    1.84043e+04    1.25661e+04    1.05269e+03   -2.94886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50642e+03    1.04039e+05    2.81592e+05   -1.71728e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20988e+04   -1.72947e+06    3.48053e+05   -1.38141e+06   -1.04960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12364e+02   -2.11585e+02    1.18248e+02    3.50082e-06

           Step           Time
       51960000   103920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.76210e+03    1.78854e+04    1.26384e+04    1.07939e+03   -2.97713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38709e+03    1.04202e+05    2.81587e+05   -1.71705e+04   -2.15238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21628e+04   -1.73083e+06    3.48705e+05   -1.38212e+06   -1.04957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11528e+02    8.05801e+01    3.72142e-06

           Step           Time
       51965000   103930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65649e+03    1.79236e+04    1.24243e+04    1.07440e+03   -2.98392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50192e+03    1.03772e+05    2.77167e+05   -1.71960e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19824e+04   -1.73185e+06    3.46775e+05   -1.38507e+06   -1.04956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11217e+02   -2.12158e+02   -1.18280e+02    3.37955e-06

           Step           Time
       51970000   103940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46100e+03    1.79408e+04    1.26896e+04    1.13295e+03   -3.01132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47241e+03    1.04195e+05    2.79156e+05   -1.71599e+04   -2.14946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20508e+04   -1.73053e+06    3.48236e+05   -1.38229e+06   -1.04958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11268e+02    1.62797e+00    3.60373e-06

           Step           Time
       51975000   103950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39761e+03    1.84125e+04    1.25546e+04    1.08793e+03   -2.90912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64227e+03    1.03897e+05    2.79542e+05   -1.71928e+04   -2.15050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20944e+04   -1.73097e+06    3.49954e+05   -1.38102e+06   -1.04948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.12078e+02    9.76433e+01    3.70981e-06

           Step           Time
       51980000   103960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70660e+03    1.85212e+04    1.23018e+04    1.10687e+03   -2.99317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50537e+03    1.04012e+05    2.81869e+05   -1.72079e+04   -2.15221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20700e+04   -1.73032e+06    3.50035e+05   -1.38028e+06   -1.04944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14143e+02   -2.12451e+02    1.67841e+02    3.37667e-06

           Step           Time
       51985000   103970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54295e+03    1.84561e+04    1.24263e+04    1.16249e+03   -2.94007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49613e+03    1.04005e+05    2.83190e+05   -1.72032e+04   -2.15545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21279e+04   -1.73219e+06    3.48408e+05   -1.38378e+06   -1.04940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.12335e+02    1.17078e+02    3.55575e-06

           Step           Time
       51990000   103980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58660e+03    1.83894e+04    1.24149e+04    1.03565e+03   -2.91528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39343e+03    1.03866e+05    2.76847e+05   -1.71749e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22043e+04   -1.73085e+06    3.47806e+05   -1.38304e+06   -1.04939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12142e+02   -2.11636e+02   -9.99860e+01    3.46872e-06

           Step           Time
       51995000   103990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65598e+03    1.80976e+04    1.23324e+04    1.03249e+03   -2.92865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56873e+03    1.04056e+05    2.81119e+05   -1.71201e+04   -2.15142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20581e+04   -1.73055e+06    3.50126e+05   -1.38043e+06   -1.04941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14225e+02   -2.10291e+02    6.23856e+01    3.55852e-06

           Step           Time
       52000000   104000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64099e+03    1.83357e+04    1.26136e+04    1.13433e+03   -2.98891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54173e+03    1.03943e+05    2.81629e+05   -1.72184e+04   -2.15418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20971e+04   -1.73245e+06    3.47728e+05   -1.38472e+06   -1.04932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12072e+02   -2.12709e+02    3.05351e+01    3.63459e-06

           Step           Time
       52005000   104010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.92003e+03    1.83739e+04    1.24658e+04    1.08944e+03   -2.92204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40428e+03    1.03249e+05    2.78533e+05   -1.72034e+04   -2.14573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21555e+04   -1.72766e+06    3.50090e+05   -1.37757e+06   -1.04931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14192e+02   -2.12339e+02   -2.46056e+00    3.72105e-06

           Step           Time
       52010000   104020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75863e+03    1.82923e+04    1.26389e+04    1.04534e+03   -2.95767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45824e+03    1.03602e+05    2.79868e+05   -1.71419e+04   -2.15009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19599e+04   -1.73056e+06    3.50039e+05   -1.38053e+06   -1.04929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14147e+02   -2.10826e+02   -2.24711e+01    3.58058e-06

           Step           Time
       52015000   104030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36819e+03    1.86486e+04    1.23981e+04    1.10495e+03   -3.06840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45107e+03    1.03805e+05    2.77798e+05   -1.71548e+04   -2.14536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21538e+04   -1.72785e+06    3.48012e+05   -1.37984e+06   -1.04925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.11142e+02    8.21065e+00    3.76890e-06

           Step           Time
       52020000   104040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72774e+03    1.82812e+04    1.23551e+04    1.09136e+03   -2.96074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40112e+03    1.04027e+05    2.79036e+05   -1.71332e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22245e+04   -1.72907e+06    3.48278e+05   -1.38079e+06   -1.04924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.10613e+02   -4.03894e+01    3.58918e-06

           Step           Time
       52025000   104050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70373e+03    1.86114e+04    1.23734e+04    1.14108e+03   -2.98676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49623e+03    1.03678e+05    2.77819e+05   -1.71444e+04   -2.14673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23049e+04   -1.72873e+06    3.49506e+05   -1.37923e+06   -1.04913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13668e+02   -2.10886e+02   -9.03773e+01    3.61891e-06

           Step           Time
       52030000   104060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41622e+03    1.84916e+04    1.24813e+04    1.13439e+03   -2.88036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32696e+03    1.04131e+05    2.80962e+05   -1.71091e+04   -2.15250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21556e+04   -1.73139e+06    3.49258e+05   -1.38213e+06   -1.04913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10021e+02   -1.07302e+01    3.70454e-06

           Step           Time
       52035000   104070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51778e+03    1.82475e+04    1.24289e+04    1.06620e+03   -2.86853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44893e+03    1.04200e+05    2.77818e+05   -1.71191e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20785e+04   -1.73099e+06    3.48622e+05   -1.38237e+06   -1.04909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10265e+02   -1.34464e+02    3.49735e-06

           Step           Time
       52040000   104080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.36726e+03    1.84691e+04    1.22699e+04    1.11647e+03   -2.96098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41277e+03    1.04016e+05    2.76861e+05   -1.71628e+04   -2.14633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20110e+04   -1.72993e+06    3.49762e+05   -1.38016e+06   -1.04911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.11339e+02   -2.75711e+01    3.61621e-06

           Step           Time
       52045000   104090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48810e+03    1.81411e+04    1.24696e+04    1.10598e+03   -3.02028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44398e+03    1.04151e+05    2.81130e+05   -1.71855e+04   -2.15309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20075e+04   -1.73236e+06    3.48649e+05   -1.38371e+06   -1.04904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11898e+02    5.23930e+01    3.54987e-06

           Step           Time
       52050000   104100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56732e+03    1.85790e+04    1.25838e+04    1.09566e+03   -2.92703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45870e+03    1.03770e+05    2.79984e+05   -1.71260e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22451e+04   -1.73121e+06    3.48960e+05   -1.38225e+06   -1.04900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10435e+02   -2.49888e+01    3.63398e-06

           Step           Time
       52055000   104110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33639e+03    1.84850e+04    1.24809e+04    1.14869e+03   -2.88784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51153e+03    1.04581e+05    2.74735e+05   -1.71006e+04   -2.13907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23081e+04   -1.72347e+06    3.49579e+05   -1.37389e+06   -1.04903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.09811e+02   -7.58814e+01    3.85934e-06

           Step           Time
       52060000   104120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58528e+03    1.83674e+04    1.26442e+04    1.21036e+03   -2.98154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56326e+03    1.03366e+05    2.81215e+05   -1.71851e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20816e+04   -1.72909e+06    3.48676e+05   -1.38041e+06   -1.04894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11888e+02    1.35226e+02    3.82386e-06

           Step           Time
       52065000   104130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69964e+03    1.84804e+04    1.25375e+04    1.07000e+03   -3.03613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51729e+03    1.03793e+05    2.79538e+05   -1.71702e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19866e+04   -1.73016e+06    3.51400e+05   -1.37876e+06   -1.04897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15368e+02   -2.11522e+02    3.00624e+01    3.53258e-06

           Step           Time
       52070000   104140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49879e+03    1.81204e+04    1.24928e+04    1.08655e+03   -2.97420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41400e+03    1.03960e+05    2.79280e+05   -1.71448e+04   -2.14861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21204e+04   -1.72976e+06    3.48914e+05   -1.38084e+06   -1.04897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10896e+02   -5.52192e+01    3.55445e-06

           Step           Time
       52075000   104150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65316e+03    1.83148e+04    1.25464e+04    1.10502e+03   -3.00360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46967e+03    1.03967e+05    2.78739e+05   -1.71344e+04   -2.14843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19867e+04   -1.72979e+06    3.48953e+05   -1.38083e+06   -1.04889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.10641e+02   -7.31331e+01    3.59160e-06

           Step           Time
       52080000   104160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63065e+03    1.81825e+04    1.24584e+04    1.10250e+03   -2.83399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40890e+03    1.03747e+05    2.79678e+05   -1.71685e+04   -2.15123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21319e+04   -1.73189e+06    3.48736e+05   -1.38315e+06   -1.04888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.11479e+02   -3.50570e+01    3.65573e-06

           Step           Time
       52085000   104170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53393e+03    1.82731e+04    1.25359e+04    1.07994e+03   -3.02082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46113e+03    1.03750e+05    2.77940e+05   -1.71597e+04   -2.14686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20780e+04   -1.72939e+06    3.48460e+05   -1.38093e+06   -1.04883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.11262e+02   -7.17483e+01    3.64953e-06

           Step           Time
       52090000   104180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42389e+03    1.82088e+04    1.25883e+04    1.03649e+03   -3.02174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50760e+03    1.03738e+05    2.78479e+05   -1.71730e+04   -2.14823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19025e+04   -1.73054e+06    3.47241e+05   -1.38329e+06   -1.04876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11636e+02   -2.11590e+02   -2.47988e+01    3.57340e-06

           Step           Time
       52095000   104190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49741e+03    1.84721e+04    1.26170e+04    1.08124e+03   -2.87342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52658e+03    1.03536e+05    2.79111e+05   -1.71901e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21527e+04   -1.72998e+06    3.49134e+05   -1.38085e+06   -1.04874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.12012e+02    4.59723e+01    3.60956e-06

           Step           Time
       52100000   104200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55304e+03    1.80212e+04    1.24900e+04    1.15717e+03   -2.92871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50138e+03    1.03754e+05    2.80561e+05   -1.71470e+04   -2.15191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20144e+04   -1.73193e+06    3.49619e+05   -1.38231e+06   -1.04872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.10950e+02   -1.05150e+01    3.84334e-06

           Step           Time
       52105000   104210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64257e+03    1.80277e+04    1.24365e+04    1.11090e+03   -2.95198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58279e+03    1.03930e+05    2.78099e+05   -1.71409e+04   -2.14585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22957e+04   -1.72782e+06    3.48233e+05   -1.37959e+06   -1.04869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.10801e+02   -6.30023e-01    3.55964e-06

           Step           Time
       52110000   104220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65909e+03    1.78263e+04    1.24033e+04    1.07065e+03   -2.92785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38435e+03    1.03884e+05    2.78642e+05   -1.71645e+04   -2.15115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20257e+04   -1.73334e+06    3.47288e+05   -1.38606e+06   -1.04867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11677e+02   -2.11382e+02   -1.30996e+02    3.68362e-06

           Step           Time
       52115000   104230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44725e+03    1.81747e+04    1.23729e+04    1.09753e+03   -3.00995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52381e+03    1.03905e+05    2.78389e+05   -1.71226e+04   -2.14791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21816e+04   -1.72995e+06    3.49801e+05   -1.38015e+06   -1.04866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.10351e+02   -7.00809e+01    3.65846e-06

           Step           Time
       52120000   104240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54067e+03    1.82133e+04    1.24810e+04    1.09531e+03   -2.94084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34690e+03    1.04310e+05    2.78666e+05   -1.71603e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21640e+04   -1.73087e+06    3.48111e+05   -1.38276e+06   -1.04863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.11278e+02   -8.46225e+01    3.68087e-06

           Step           Time
       52125000   104250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72280e+03    1.84272e+04    1.25522e+04    1.11692e+03   -3.01102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48210e+03    1.03844e+05    2.75584e+05   -1.71270e+04   -2.14280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20200e+04   -1.72719e+06    3.49034e+05   -1.37815e+06   -1.04856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10460e+02   -9.68549e+01    3.59095e-06

           Step           Time
       52130000   104260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72376e+03    1.86214e+04    1.24682e+04    1.15535e+03   -2.96931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54511e+03    1.03907e+05    2.78498e+05   -1.71583e+04   -2.14658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19535e+04   -1.72783e+06    3.50101e+05   -1.37773e+06   -1.04850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14202e+02   -2.11229e+02    3.04955e+00    3.64344e-06

           Step           Time
       52135000   104270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80619e+03    1.86611e+04    1.24439e+04    1.07883e+03   -3.03284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42915e+03    1.03453e+05    2.79638e+05   -1.71523e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21181e+04   -1.73093e+06    3.48730e+05   -1.38220e+06   -1.04847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11082e+02   -6.23818e+01    3.69469e-06

           Step           Time
       52140000   104280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30388e+03    1.80198e+04    1.23899e+04    1.03305e+03   -2.89635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51412e+03    1.04838e+05    2.82652e+05   -1.71462e+04   -2.15356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19678e+04   -1.73089e+06    3.48634e+05   -1.38225e+06   -1.04848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.10930e+02    1.33809e+02    3.71917e-06

           Step           Time
       52145000   104290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42767e+03    1.82887e+04    1.23108e+04    1.13722e+03   -2.96962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57387e+03    1.04154e+05    2.81829e+05   -1.71582e+04   -2.15509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21048e+04   -1.73339e+06    3.49720e+05   -1.38367e+06   -1.04842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.11226e+02    5.60435e+01    3.48443e-06

           Step           Time
       52150000   104300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73079e+03    1.83633e+04    1.26327e+04    1.08570e+03   -3.03563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59356e+03    1.03754e+05    2.78020e+05   -1.71404e+04   -2.14556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21740e+04   -1.72738e+06    3.50084e+05   -1.37730e+06   -1.04838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14187e+02   -2.10789e+02   -4.02771e+01    3.71680e-06

           Step           Time
       52155000   104310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47004e+03    1.86065e+04    1.26901e+04    1.05332e+03   -2.97325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40075e+03    1.03693e+05    2.79558e+05   -1.71376e+04   -2.14845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21664e+04   -1.72893e+06    3.49566e+05   -1.37936e+06   -1.04837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.10719e+02   -1.36119e+01    3.53436e-06

           Step           Time
       52160000   104320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56999e+03    1.83555e+04    1.25925e+04    1.10238e+03   -2.88314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44971e+03    1.04163e+05    2.78500e+05   -1.71548e+04   -2.14975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21771e+04   -1.73088e+06    3.49527e+05   -1.38135e+06   -1.04832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.11142e+02   -5.47068e+01    3.63610e-06

           Step           Time
       52165000   104330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58735e+03    1.81404e+04    1.24774e+04    1.07179e+03   -3.02465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51391e+03    1.03846e+05    2.79222e+05   -1.72007e+04   -2.14749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20854e+04   -1.72877e+06    3.49788e+05   -1.37898e+06   -1.04832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.12272e+02    2.60849e+01    3.60928e-06

           Step           Time
       52170000   104340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51700e+03    1.81617e+04    1.23225e+04    1.17574e+03   -2.97696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53557e+03    1.03874e+05    2.79950e+05   -1.71963e+04   -2.15202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22359e+04   -1.73242e+06    3.49592e+05   -1.38283e+06   -1.04827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.12164e+02   -1.90096e+01    3.51501e-06

           Step           Time
       52175000   104350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70061e+03    1.81646e+04    1.23637e+04    1.09647e+03   -2.87814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44856e+03    1.04194e+05    2.78003e+05   -1.71649e+04   -2.14700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21736e+04   -1.72890e+06    3.48248e+05   -1.38065e+06   -1.04826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.11390e+02   -5.06201e+01    3.74353e-06

           Step           Time
       52180000   104360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53354e+03    1.83009e+04    1.26056e+04    1.05749e+03   -2.94471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57484e+03    1.03739e+05    2.78673e+05   -1.71758e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22178e+04   -1.73001e+06    3.47522e+05   -1.38248e+06   -1.04822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.11660e+02   -4.31879e+00    3.61637e-06

           Step           Time
       52185000   104370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59221e+03    1.83969e+04    1.24380e+04    1.14614e+03   -2.81553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57033e+03    1.04244e+05    2.79626e+05   -1.71293e+04   -2.14702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22050e+04   -1.72675e+06    3.48718e+05   -1.37803e+06   -1.04819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10516e+02    3.09845e+01    3.55403e-06

           Step           Time
       52190000   104380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56612e+03    1.79575e+04    1.26488e+04    1.10256e+03   -3.08166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44477e+03    1.04041e+05    2.79300e+05   -1.71779e+04   -2.15118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19183e+04   -1.73246e+06    3.47114e+05   -1.38534e+06   -1.04819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11521e+02   -2.11711e+02   -2.53314e+01    3.59473e-06

           Step           Time
       52195000   104390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56372e+03    1.84691e+04    1.23173e+04    1.02432e+03   -2.84150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63659e+03    1.03482e+05    2.79575e+05   -1.71397e+04   -2.14764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20734e+04   -1.72848e+06    3.51342e+05   -1.37714e+06   -1.04820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15316e+02   -2.10773e+02    8.34947e+01    3.60448e-06

           Step           Time
       52200000   104400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61040e+03    1.82210e+04    1.24796e+04    1.08661e+03   -2.92722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50784e+03    1.03899e+05    2.79641e+05   -1.71960e+04   -2.15038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20613e+04   -1.73099e+06    3.47620e+05   -1.38337e+06   -1.04813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11975e+02   -2.12156e+02   -2.10921e+01    3.69669e-06

           Step           Time
       52205000   104410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62938e+03    1.84655e+04    1.23635e+04    1.07440e+03   -2.92919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53157e+03    1.04146e+05    2.77082e+05   -1.71608e+04   -2.14642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21714e+04   -1.72904e+06    3.49510e+05   -1.37953e+06   -1.04814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11290e+02   -6.33707e+01    3.66549e-06

           Step           Time
       52210000   104420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80745e+03    1.85235e+04    1.25291e+04    1.09311e+03   -2.91387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46199e+03    1.04033e+05    2.79677e+05   -1.71826e+04   -2.14920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19528e+04   -1.72922e+06    3.49581e+05   -1.37964e+06   -1.04806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.11826e+02    3.96181e+01    3.42568e-06

           Step           Time
       52215000   104430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50569e+03    1.85779e+04    1.26198e+04    1.04201e+03   -2.99344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44986e+03    1.04289e+05    2.77419e+05   -1.70742e+04   -2.14538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19472e+04   -1.72759e+06    3.48455e+05   -1.37914e+06   -1.04802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.09166e+02   -1.15011e+02    3.55268e-06

           Step           Time
       52220000   104440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67899e+03    1.80221e+04    1.24409e+04    1.10809e+03   -2.90513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38191e+03    1.04247e+05    2.79731e+05   -1.71673e+04   -2.15068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22408e+04   -1.73090e+06    3.49570e+05   -1.38133e+06   -1.04800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.11451e+02    1.94949e+01    3.60930e-06

           Step           Time
       52225000   104450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39871e+03    1.83988e+04    1.25380e+04    1.08871e+03   -2.99300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56530e+03    1.04091e+05    2.81628e+05   -1.71462e+04   -2.15199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21361e+04   -1.73029e+06    3.47875e+05   -1.38241e+06   -1.04793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.10931e+02    1.02487e+02    3.72410e-06

           Step           Time
       52230000   104460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63029e+03    1.82006e+04    1.24551e+04    1.10816e+03   -2.98957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29915e+03    1.04149e+05    2.76537e+05   -1.71603e+04   -2.14611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21577e+04   -1.72972e+06    3.50010e+05   -1.37971e+06   -1.04795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14120e+02   -2.11277e+02   -1.28811e+02    3.64013e-06

           Step           Time
       52235000   104470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73142e+03    1.84447e+04    1.25143e+04    1.11953e+03   -2.92626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58600e+03    1.03982e+05    2.78179e+05   -1.71427e+04   -2.14609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20907e+04   -1.72751e+06    3.47788e+05   -1.37972e+06   -1.04785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12127e+02   -2.10844e+02   -6.27713e+01    3.63576e-06

           Step           Time
       52240000   104480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56531e+03    1.86527e+04    1.24159e+04    1.09264e+03   -2.90520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60727e+03    1.03600e+05    2.79727e+05   -1.71189e+04   -2.14870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21923e+04   -1.72887e+06    3.48219e+05   -1.38065e+06   -1.04783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.10260e+02    2.06577e+01    3.74542e-06

           Step           Time
       52245000   104490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71203e+03    1.81683e+04    1.25194e+04    1.16850e+03   -2.98889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55905e+03    1.03141e+05    2.79822e+05   -1.71624e+04   -2.14758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21753e+04   -1.72847e+06    3.48566e+05   -1.37990e+06   -1.04791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11328e+02    4.94137e+01    3.57197e-06

           Step           Time
       52250000   104500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58590e+03    1.86743e+04    1.23705e+04    1.16142e+03   -2.95143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49720e+03    1.03238e+05    2.82151e+05   -1.72117e+04   -2.15302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20476e+04   -1.73146e+06    3.49168e+05   -1.38229e+06   -1.04782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.12544e+02    1.71446e+02    3.61442e-06

           Step           Time
       52255000   104510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46046e+03    1.82405e+04    1.25799e+04    1.12965e+03   -3.09760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47447e+03    1.03929e+05    2.77961e+05   -1.71594e+04   -2.14661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19810e+04   -1.72911e+06    3.48009e+05   -1.38110e+06   -1.04783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.11256e+02   -8.36692e+01    3.62561e-06

           Step           Time
       52260000   104520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46161e+03    1.84289e+04    1.25683e+04    1.11639e+03   -2.96707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53573e+03    1.04083e+05    2.78399e+05   -1.71675e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20504e+04   -1.73038e+06    3.47428e+05   -1.38295e+06   -1.04776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11804e+02   -2.11454e+02   -2.60274e+01    3.72960e-06

           Step           Time
       52265000   104530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62290e+03    1.78886e+04    1.24136e+04    1.08575e+03   -2.94798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46371e+03    1.03957e+05    2.79054e+05   -1.72036e+04   -2.14977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19438e+04   -1.73149e+06    3.49269e+05   -1.38222e+06   -1.04776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.12344e+02   -6.09582e+01    3.81688e-06

           Step           Time
       52270000   104540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38854e+03    1.85966e+04    1.26154e+04    1.14342e+03   -3.09526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55538e+03    1.03843e+05    2.77361e+05   -1.71519e+04   -2.14830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19709e+04   -1.73108e+06    3.47392e+05   -1.38368e+06   -1.04767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.11071e+02   -3.46216e+01    3.50317e-06

           Step           Time
       52275000   104550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57112e+03    1.84015e+04    1.26381e+04    1.11462e+03   -3.03693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53370e+03    1.04064e+05    2.78739e+05   -1.71394e+04   -2.14929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19610e+04   -1.73045e+06    3.49488e+05   -1.38096e+06   -1.04767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.10765e+02   -5.71266e+01    3.63742e-06

           Step           Time
       52280000   104560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62850e+03    1.82386e+04    1.25992e+04    1.05321e+03   -3.08406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42661e+03    1.04206e+05    2.80585e+05   -1.72037e+04   -2.15159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20977e+04   -1.73104e+06    3.49772e+05   -1.38127e+06   -1.04764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13907e+02   -2.12347e+02    5.29624e+01    3.77138e-06

           Step           Time
       52285000   104570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68252e+03    1.80316e+04    1.24566e+04    1.09196e+03   -2.98265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42007e+03    1.04411e+05    2.79014e+05   -1.71148e+04   -2.14807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19486e+04   -1.72911e+06    3.47633e+05   -1.38148e+06   -1.04757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11987e+02   -2.10161e+02   -3.89083e+01    3.54517e-06

           Step           Time
       52290000   104580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45402e+03    1.86926e+04    1.24084e+04    1.23066e+03   -2.87645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51097e+03    1.04401e+05    2.77623e+05   -1.71640e+04   -2.14562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20544e+04   -1.72729e+06    3.51452e+05   -1.37584e+06   -1.04753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15415e+02   -2.11368e+02    1.26097e+01    3.60230e-06

           Step           Time
       52295000   104590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38530e+03    1.81454e+04    1.25471e+04    1.05041e+03   -2.97644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59444e+03    1.04304e+05    2.80391e+05   -1.71707e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21862e+04   -1.73074e+06    3.49838e+05   -1.38090e+06   -1.04752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13966e+02   -2.11533e+02    5.62183e+01    3.76747e-06

           Step           Time
       52300000   104600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45225e+03    1.85861e+04    1.24010e+04    1.06069e+03   -2.92726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45645e+03    1.04082e+05    2.80281e+05   -1.71259e+04   -2.14905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21702e+04   -1.72862e+06    3.49536e+05   -1.37908e+06   -1.04749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.10433e+02    3.17137e+01    3.71330e-06

           Step           Time
       52305000   104610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59135e+03    1.88247e+04    1.23483e+04    1.01509e+03   -3.05513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50063e+03    1.04303e+05    2.77821e+05   -1.71732e+04   -2.14794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20869e+04   -1.72968e+06    3.50170e+05   -1.37951e+06   -1.04743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14264e+02   -2.11596e+02   -7.14927e+01    3.65043e-06

           Step           Time
       52310000   104620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53783e+03    1.85079e+04    1.25817e+04    1.08887e+03   -3.06215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48620e+03    1.04697e+05    2.78310e+05   -1.71256e+04   -2.15024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22923e+04   -1.73092e+06    3.48810e+05   -1.38211e+06   -1.04736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10426e+02   -6.41208e+01    3.56491e-06

           Step           Time
       52315000   104630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55668e+03    1.81878e+04    1.26770e+04    1.13843e+03   -2.92504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56348e+03    1.04134e+05    2.76849e+05   -1.71270e+04   -2.14613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20575e+04   -1.72902e+06    3.47803e+05   -1.38121e+06   -1.04735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.10461e+02   -9.36492e+01    3.79886e-06

           Step           Time
       52320000   104640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45820e+03    1.83767e+04    1.23701e+04    1.07627e+03   -2.84515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50049e+03    1.03848e+05    2.78658e+05   -1.71434e+04   -2.14787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20441e+04   -1.72953e+06    3.48776e+05   -1.38075e+06   -1.04732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10863e+02   -3.53333e+01    3.71502e-06

           Step           Time
       52325000   104650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49229e+03    1.82691e+04    1.25127e+04    1.02022e+03   -3.05578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50466e+03    1.03673e+05    2.80566e+05   -1.71530e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20274e+04   -1.73030e+06    3.47181e+05   -1.38312e+06   -1.04731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11582e+02   -2.11098e+02    3.50181e+01    3.67285e-06

           Step           Time
       52330000   104660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61628e+03    1.86883e+04    1.25992e+04    1.11719e+03   -3.00951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48771e+03    1.03089e+05    2.77614e+05   -1.71947e+04   -2.14768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19314e+04   -1.73074e+06    3.48564e+05   -1.38217e+06   -1.04727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.12124e+02   -1.96649e+01    3.64673e-06

           Step           Time
       52335000   104670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49998e+03    1.81256e+04    1.25250e+04    1.07018e+03   -2.92799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50020e+03    1.03915e+05    2.79981e+05   -1.71628e+04   -2.15084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21633e+04   -1.73115e+06    3.48715e+05   -1.38243e+06   -1.04726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.11339e+02    2.73212e+01    3.64306e-06

           Step           Time
       52340000   104680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33735e+03    1.81221e+04    1.24893e+04    1.20331e+03   -2.97790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42071e+03    1.04449e+05    2.80155e+05   -1.71884e+04   -2.15216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21605e+04   -1.73198e+06    3.47050e+05   -1.38494e+06   -1.04719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11464e+02   -2.11969e+02    3.50450e+01    3.57050e-06

           Step           Time
       52345000   104690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90032e+03    1.84732e+04    1.24784e+04    1.09954e+03   -2.99951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41578e+03    1.04007e+05    2.79768e+05   -1.71915e+04   -2.15072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21188e+04   -1.73065e+06    3.49192e+05   -1.38146e+06   -1.04714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.12046e+02   -2.08954e+00    3.64395e-06

           Step           Time
       52350000   104700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58813e+03    1.87261e+04    1.23978e+04    1.06660e+03   -2.93679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52843e+03    1.04046e+05    2.78959e+05   -1.71558e+04   -2.14842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21700e+04   -1.72903e+06    3.49535e+05   -1.37949e+06   -1.04708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13694e+02   -2.11167e+02   -7.96463e+00    3.69936e-06

           Step           Time
       52355000   104710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55397e+03    1.80320e+04    1.24970e+04    1.16676e+03   -2.93613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50132e+03    1.03859e+05    2.80771e+05   -1.72090e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22532e+04   -1.73146e+06    3.46682e+05   -1.38478e+06   -1.04707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11134e+02   -2.12477e+02    9.31758e+01    3.61846e-06

           Step           Time
       52360000   104720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63942e+03    1.85421e+04    1.26535e+04    1.14891e+03   -2.94814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55098e+03    1.03334e+05    2.79142e+05   -1.71451e+04   -2.14621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21308e+04   -1.72717e+06    3.47933e+05   -1.37923e+06   -1.04701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12256e+02   -2.10904e+02    3.89988e+01    3.69367e-06

           Step           Time
       52365000   104730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.79055e+03    1.85673e+04    1.24097e+04    1.04248e+03   -2.89525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50658e+03    1.03844e+05    2.79089e+05   -1.71654e+04   -2.14810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20558e+04   -1.72886e+06    3.49848e+05   -1.37901e+06   -1.04698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.11403e+02    1.87450e+00    3.57451e-06

           Step           Time
       52370000   104740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40082e+03    1.89185e+04    1.24650e+04    1.10390e+03   -2.98778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51274e+03    1.03656e+05    2.76262e+05   -1.71503e+04   -2.14550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21659e+04   -1.72915e+06    3.49557e+05   -1.37960e+06   -1.04695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.11031e+02   -1.29582e+02    3.64952e-06

           Step           Time
       52375000   104750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49166e+03    1.82698e+04    1.24108e+04    1.09831e+03   -2.86085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52141e+03    1.03848e+05    2.82938e+05   -1.71936e+04   -2.15366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20503e+04   -1.73108e+06    3.49172e+05   -1.38191e+06   -1.04694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.12097e+02    1.72603e+02    3.60771e-06

           Step           Time
       52380000   104760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53829e+03    1.82782e+04    1.23886e+04    1.04055e+03   -2.97184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53652e+03    1.04379e+05    2.78815e+05   -1.70828e+04   -2.14875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23151e+04   -1.72952e+06    3.47641e+05   -1.38188e+06   -1.04680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.09375e+02   -6.24472e+01    3.66263e-06

           Step           Time
       52385000   104770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39956e+03    1.82984e+04    1.23256e+04    1.09628e+03   -2.87547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50359e+03    1.04192e+05    2.80132e+05   -1.71295e+04   -2.14955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20409e+04   -1.72957e+06    3.50185e+05   -1.37938e+06   -1.04682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14278e+02   -2.10522e+02    2.88375e+01    3.79829e-06

           Step           Time
       52390000   104780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45775e+03    1.81164e+04    1.26207e+04    1.12306e+03   -2.91573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45699e+03    1.04113e+05    2.75917e+05   -1.71526e+04   -2.14431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23599e+04   -1.72822e+06    3.48260e+05   -1.37996e+06   -1.04684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11089e+02   -1.05046e+02    3.59814e-06

           Step           Time
       52395000   104790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46087e+03    1.82400e+04    1.23037e+04    1.05656e+03   -2.92919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45477e+03    1.04604e+05    2.76881e+05   -1.71725e+04   -2.14750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19621e+04   -1.73064e+06    3.47892e+05   -1.38275e+06   -1.04675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11577e+02   -1.35290e+02    3.61572e-06

           Step           Time
       52400000   104800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45370e+03    1.88210e+04    1.24939e+04    1.09247e+03   -2.96623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52264e+03    1.04062e+05    2.78005e+05   -1.71568e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22013e+04   -1.73011e+06    3.47683e+05   -1.38243e+06   -1.04671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12032e+02   -2.11192e+02   -3.89430e+01    3.34671e-06

           Step           Time
       52405000   104810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59554e+03    1.86303e+04    1.25671e+04    1.11858e+03   -2.95726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52154e+03    1.04202e+05    2.79210e+05   -1.71610e+04   -2.14949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21217e+04   -1.72964e+06    3.49158e+05   -1.38048e+06   -1.04668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11296e+02   -3.84803e+01    3.69425e-06

           Step           Time
       52410000   104820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50602e+03    1.81594e+04    1.24832e+04    1.12587e+03   -2.84767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52945e+03    1.04031e+05    2.79167e+05   -1.71645e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21189e+04   -1.73053e+06    3.48485e+05   -1.38204e+06   -1.04672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11380e+02   -4.26979e+01    3.63749e-06

           Step           Time
       52415000   104830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49736e+03    1.85100e+04    1.25094e+04    1.01290e+03   -2.86156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50984e+03    1.03970e+05    2.79437e+05   -1.71686e+04   -2.15031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21815e+04   -1.73071e+06    3.49843e+05   -1.38086e+06   -1.04667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13971e+02   -2.11482e+02    4.76373e+01    3.64049e-06

           Step           Time
       52420000   104840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47680e+03    1.83928e+04    1.25219e+04    1.04747e+03   -2.91465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52417e+03    1.04185e+05    2.78354e+05   -1.71383e+04   -2.14899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21037e+04   -1.73044e+06    3.47629e+05   -1.38281e+06   -1.04664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11983e+02   -2.10738e+02   -1.84310e+01    3.61161e-06

           Step           Time
       52425000   104850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40713e+03    1.83223e+04    1.22598e+04    1.09590e+03   -2.86951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55688e+03    1.04153e+05    2.78867e+05   -1.71836e+04   -2.15064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19814e+04   -1.73205e+06    3.47678e+05   -1.38437e+06   -1.04661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11851e+02    1.10547e+01    3.65564e-06

           Step           Time
       52430000   104860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51128e+03    1.82945e+04    1.25126e+04    1.09977e+03   -2.97378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60394e+03    1.04139e+05    2.79660e+05   -1.71501e+04   -2.14852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22590e+04   -1.72856e+06    3.49362e+05   -1.37920e+06   -1.04655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.11026e+02    3.27674e+01    3.68627e-06

           Step           Time
       52435000   104870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62225e+03    1.84948e+04    1.24358e+04    1.11058e+03   -2.92363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39260e+03    1.04098e+05    2.78987e+05   -1.71948e+04   -2.14778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20934e+04   -1.72867e+06    3.47640e+05   -1.38103e+06   -1.04650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11993e+02   -2.12127e+02   -3.08230e+01    3.52497e-06

           Step           Time
       52440000   104880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56261e+03    1.84666e+04    1.24503e+04    1.11966e+03   -2.92161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49266e+03    1.03934e+05    2.79478e+05   -1.71306e+04   -2.14783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22615e+04   -1.72812e+06    3.49094e+05   -1.37903e+06   -1.04651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.10548e+02   -2.08752e+01    3.66604e-06

           Step           Time
       52445000   104890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41556e+03    1.87172e+04    1.26262e+04    1.07438e+03   -2.94452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53865e+03    1.03853e+05    2.79234e+05   -1.71595e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21160e+04   -1.72859e+06    3.50373e+05   -1.37822e+06   -1.04647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14446e+02   -2.11259e+02    3.13762e+01    3.75738e-06

           Step           Time
       52450000   104900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63586e+03    1.83538e+04    1.24180e+04    1.17297e+03   -2.91275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43478e+03    1.04118e+05    2.77465e+05   -1.71475e+04   -2.14426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22932e+04   -1.72642e+06    3.49278e+05   -1.37715e+06   -1.04641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.10962e+02   -4.96426e+01    3.64345e-06

           Step           Time
       52455000   104910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26590e+03    1.80331e+04    1.24643e+04    1.08613e+03   -3.05368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64793e+03    1.04201e+05    2.80996e+05   -1.71394e+04   -2.15207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22577e+04   -1.73131e+06    3.47835e+05   -1.38348e+06   -1.04643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.10764e+02    1.10569e+02    3.48734e-06

           Step           Time
       52460000   104920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61911e+03    1.83958e+04    1.24645e+04    1.07891e+03   -2.81496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40720e+03    1.04165e+05    2.79093e+05   -1.71757e+04   -2.14925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23502e+04   -1.72967e+06    3.50765e+05   -1.37891e+06   -1.04638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14798e+02   -2.11657e+02   -6.73069e+01    3.71954e-06

           Step           Time
       52465000   104930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68371e+03    1.81579e+04    1.24520e+04    1.14629e+03   -2.93126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38079e+03    1.04109e+05    2.79080e+05   -1.71339e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21683e+04   -1.72856e+06    3.47982e+05   -1.38058e+06   -1.04640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.10628e+02   -2.93970e+01    3.63951e-06

           Step           Time
       52470000   104940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39710e+03    1.86275e+04    1.24573e+04    1.22410e+03   -2.98734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49186e+03    1.03866e+05    2.78841e+05   -1.71671e+04   -2.14919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20741e+04   -1.73036e+06    3.50471e+05   -1.37989e+06   -1.04634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14534e+02   -2.11446e+02   -4.33727e+01    3.64955e-06

           Step           Time
       52475000   104950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58858e+03    1.83402e+04    1.25888e+04    1.12475e+03   -2.94891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41865e+03    1.03938e+05    2.75998e+05   -1.71231e+04   -2.14498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21201e+04   -1.72894e+06    3.48660e+05   -1.38027e+06   -1.04629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.10364e+02   -1.27264e+02    3.68536e-06

           Step           Time
       52480000   104960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61407e+03    1.85454e+04    1.24296e+04    1.15930e+03   -2.85060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56812e+03    1.03508e+05    2.79147e+05   -1.71888e+04   -2.14833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21357e+04   -1.72926e+06    3.48557e+05   -1.38071e+06   -1.04623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.11979e+02    5.84787e+01    3.64209e-06

           Step           Time
       52485000   104970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40605e+03    1.78689e+04    1.24100e+04    1.12437e+03   -2.85649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54263e+03    1.04226e+05    2.79566e+05   -1.71799e+04   -2.15190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20561e+04   -1.73274e+06    3.48234e+05   -1.38450e+06   -1.04623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11760e+02   -4.27116e+01    3.58905e-06

           Step           Time
       52490000   104980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67554e+03    1.83964e+04    1.24986e+04    1.10694e+03   -2.82309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56758e+03    1.04089e+05    2.77508e+05   -1.71695e+04   -2.14667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21223e+04   -1.72870e+06    3.49654e+05   -1.37904e+06   -1.04618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11503e+02   -1.20222e+02    3.64510e-06

           Step           Time
       52495000   104990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.87534e+03    1.85150e+04    1.23510e+04    1.05039e+03   -2.91994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36753e+03    1.03482e+05    2.80206e+05   -1.71227e+04   -2.14982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21384e+04   -1.72987e+06    3.46867e+05   -1.38301e+06   -1.04615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11300e+02   -2.10355e+02   -6.79164e+01    3.60297e-06

           Step           Time
       52500000   105000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22697e+03    1.85498e+04    1.22746e+04    1.04836e+03   -2.99152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58208e+03    1.04147e+05    2.80806e+05   -1.71731e+04   -2.15346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20792e+04   -1.73291e+06    3.49213e+05   -1.38370e+06   -1.04620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.11593e+02    8.43811e+01    3.42388e-06

           Step           Time
       52505000   105010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68353e+03    1.83410e+04    1.23970e+04    1.08522e+03   -2.99231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45708e+03    1.04120e+05    2.81985e+05   -1.71230e+04   -2.15317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21196e+04   -1.73110e+06    3.49162e+05   -1.38194e+06   -1.04613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10362e+02    7.55221e+01    3.52247e-06

           Step           Time
       52510000   105020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55677e+03    1.87534e+04    1.23094e+04    1.07889e+03   -2.88269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44425e+03    1.04147e+05    2.79927e+05   -1.71752e+04   -2.15004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21168e+04   -1.72977e+06    3.47703e+05   -1.38206e+06   -1.04610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12050e+02   -2.11645e+02   -5.39556e+00    3.47290e-06

           Step           Time
       52515000   105030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47594e+03    1.83972e+04    1.25800e+04    1.07895e+03   -2.97739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50720e+03    1.04553e+05    2.79837e+05   -1.71560e+04   -2.14774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22697e+04   -1.72718e+06    3.49525e+05   -1.37765e+06   -1.04608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11173e+02    7.32368e+01    3.81891e-06

           Step           Time
       52520000   105040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50991e+03    1.83666e+04    1.23743e+04    1.07606e+03   -2.98074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50244e+03    1.04419e+05    2.76058e+05   -1.71329e+04   -2.14618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21635e+04   -1.72983e+06    3.48364e+05   -1.38146e+06   -1.04607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.10604e+02   -1.46318e+02    3.46346e-06

           Step           Time
       52525000   105050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44450e+03    1.81707e+04    1.24039e+04    1.18919e+03   -2.84622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68446e+03    1.03980e+05    2.78396e+05   -1.71662e+04   -2.14735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21016e+04   -1.72899e+06    3.48575e+05   -1.38042e+06   -1.04600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11422e+02    3.37849e+01    3.51977e-06

           Step           Time
       52530000   105060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61034e+03    1.83829e+04    1.24543e+04    1.13296e+03   -2.92016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46711e+03    1.04556e+05    2.81020e+05   -1.71970e+04   -2.15196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21125e+04   -1.73034e+06    3.48544e+05   -1.38179e+06   -1.04594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.12181e+02    1.18940e+02    3.44403e-06

           Step           Time
       52535000   105070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57599e+03    1.81581e+04    1.25106e+04    1.08333e+03   -2.87877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59411e+03    1.04603e+05    2.82395e+05   -1.71671e+04   -2.15270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21412e+04   -1.72969e+06    3.49914e+05   -1.37978e+06   -1.04593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14034e+02   -2.11444e+02    1.26592e+02    3.56318e-06

           Step           Time
       52540000   105080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51756e+03    1.85314e+04    1.23300e+04    1.14106e+03   -2.94537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46769e+03    1.04156e+05    2.83312e+05   -1.71927e+04   -2.15659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21466e+04   -1.73312e+06    3.49440e+05   -1.38368e+06   -1.04591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.12076e+02    8.56996e+01    3.57268e-06

           Step           Time
       52545000   105090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64973e+03    1.84809e+04    1.23792e+04    1.02865e+03   -2.89040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51378e+03    1.04401e+05    2.79896e+05   -1.71719e+04   -2.15117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19806e+04   -1.73090e+06    3.50772e+05   -1.38013e+06   -1.04590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14804e+02   -2.11562e+02    2.34509e+01    3.83080e-06

           Step           Time
       52550000   105100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62520e+03    1.84568e+04    1.21765e+04    1.13876e+03   -2.83378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43723e+03    1.03871e+05    2.80614e+05   -1.72297e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21713e+04   -1.73077e+06    3.49249e+05   -1.38152e+06   -1.04583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.12987e+02    1.01653e+02    3.58903e-06

           Step           Time
       52555000   105110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35277e+03    1.81576e+04    1.24806e+04    1.22880e+03   -2.94918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64573e+03    1.04009e+05    2.79820e+05   -1.71539e+04   -2.14913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20450e+04   -1.72949e+06    3.47517e+05   -1.38198e+06   -1.04582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11883e+02   -2.11120e+02    5.49451e+01    3.63059e-06

Writing checkpoint, step 52557400 at Thu Dec 14 10:59:24 2023


           Step           Time
       52560000   105120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54654e+03    1.84453e+04    1.24623e+04    1.09290e+03   -2.87273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57733e+03    1.04497e+05    2.78605e+05   -1.71262e+04   -2.14614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21521e+04   -1.72676e+06    3.50230e+05   -1.37653e+06   -1.04578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14318e+02   -2.10439e+02    1.02248e+01    3.79805e-06

           Step           Time
       52565000   105130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63157e+03    1.86245e+04    1.23518e+04    1.09187e+03   -2.87053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42717e+03    1.03742e+05    2.77860e+05   -1.71435e+04   -2.14671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20772e+04   -1.72892e+06    3.48492e+05   -1.38042e+06   -1.04572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10864e+02   -7.04226e+01    3.38097e-06

           Step           Time
       52570000   105140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41611e+03    1.85786e+04    1.22499e+04    1.05438e+03   -2.78458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44652e+03    1.04010e+05    2.76580e+05   -1.71346e+04   -2.14649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21567e+04   -1.72991e+06    3.49785e+05   -1.38013e+06   -1.04574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13919e+02   -2.10645e+02   -1.24960e+02    3.45039e-06

           Step           Time
       52575000   105150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56685e+03    1.86044e+04    1.22633e+04    1.02020e+03   -2.83410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45716e+03    1.04649e+05    2.78232e+05   -1.71443e+04   -2.14645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22530e+04   -1.72738e+06    3.48873e+05   -1.37851e+06   -1.04568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10885e+02   -3.52036e+01    3.48305e-06

           Step           Time
       52580000   105160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64220e+03    1.85728e+04    1.24494e+04    1.04478e+03   -2.84364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49363e+03    1.04048e+05    2.78113e+05   -1.71627e+04   -2.14763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21094e+04   -1.72916e+06    3.51169e+05   -1.37799e+06   -1.04568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.15161e+02   -2.11337e+02   -4.64033e+01    3.52181e-06

           Step           Time
       52585000   105170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39293e+03    1.85964e+04    1.23015e+04    1.06051e+03   -2.88396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57729e+03    1.03637e+05    2.76706e+05   -1.71692e+04   -2.14439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23928e+04   -1.72778e+06    3.49131e+05   -1.37865e+06   -1.04562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.11498e+02   -5.50057e+01    3.62177e-06

           Step           Time
       52590000   105180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43839e+03    1.82344e+04    1.25634e+04    1.10909e+03   -2.89350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48559e+03    1.04313e+05    2.78042e+05   -1.71633e+04   -2.15015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21371e+04   -1.73188e+06    3.50177e+05   -1.38171e+06   -1.04563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14270e+02   -2.11352e+02   -8.60516e+01    3.50743e-06

           Step           Time
       52595000   105190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.82297e+03    1.79990e+04    1.23836e+04    1.04373e+03   -2.94344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53754e+03    1.04623e+05    2.76685e+05   -1.71082e+04   -2.14472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23362e+04   -1.72734e+06    3.47411e+05   -1.37993e+06   -1.04557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11788e+02   -2.09998e+02   -8.83818e+01    3.58387e-06

           Step           Time
       52600000   105200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27023e+03    1.83704e+04    1.23052e+04    1.11665e+03   -2.92963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43325e+03    1.04352e+05    2.79904e+05   -1.71994e+04   -2.15110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19315e+04   -1.73154e+06    3.49087e+05   -1.38245e+06   -1.04558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.12240e+02    1.01082e+02    3.61091e-06

           Step           Time
       52605000   105210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47461e+03    1.84944e+04    1.25310e+04    1.04529e+03   -2.86420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53174e+03    1.03719e+05    2.80023e+05   -1.71691e+04   -2.14983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22874e+04   -1.72975e+06    3.46223e+05   -1.38353e+06   -1.04551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.11495e+02    5.73780e+01    3.39829e-06

           Step           Time
       52610000   105220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55249e+03    1.81657e+04    1.23824e+04    1.03742e+03   -2.88109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49241e+03    1.04196e+05    2.80397e+05   -1.71819e+04   -2.15233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20718e+04   -1.73209e+06    3.49073e+05   -1.38302e+06   -1.04550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11809e+02   -1.03413e+01    3.64729e-06

           Step           Time
       52615000   105230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64770e+03    1.84588e+04    1.22731e+04    1.11800e+03   -2.84659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41249e+03    1.03842e+05    2.78561e+05   -1.71910e+04   -2.14868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20160e+04   -1.73039e+06    3.48538e+05   -1.38185e+06   -1.04545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.12034e+02    2.10577e+00    3.55562e-06

           Step           Time
       52620000   105240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72802e+03    1.82141e+04    1.25678e+04    1.04604e+03   -2.89672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40323e+03    1.04043e+05    2.80334e+05   -1.72049e+04   -2.15318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21923e+04   -1.73276e+06    3.48034e+05   -1.38472e+06   -1.04542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.12376e+02    1.55255e+01    3.51725e-06

           Step           Time
       52625000   105250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62805e+03    1.82729e+04    1.25143e+04    1.01589e+03   -2.92006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47190e+03    1.03975e+05    2.78982e+05   -1.71909e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21323e+04   -1.73108e+06    3.50076e+05   -1.38100e+06   -1.04540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14179e+02   -2.12032e+02   -3.97615e+01    3.60850e-06

           Step           Time
       52630000   105260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75197e+03    1.85379e+04    1.25856e+04    1.09762e+03   -2.91943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45401e+03    1.03479e+05    2.78193e+05   -1.71287e+04   -2.14817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21027e+04   -1.73001e+06    3.48406e+05   -1.38161e+06   -1.04535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.10502e+02   -6.74851e+01    3.65716e-06

           Step           Time
       52635000   105270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.83480e+03    1.82334e+04    1.24329e+04    1.06016e+03   -2.91235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50943e+03    1.03702e+05    2.79587e+05   -1.71635e+04   -2.14806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20749e+04   -1.72870e+06    3.47672e+05   -1.38103e+06   -1.04535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12022e+02   -2.11356e+02   -2.37224e+01    3.71118e-06

           Step           Time
       52640000   105280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37981e+03    1.82830e+04    1.26351e+04    1.11457e+03   -2.88092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45911e+03    1.04026e+05    2.79948e+05   -1.71344e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22037e+04   -1.72903e+06    3.47887e+05   -1.38114e+06   -1.04532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.10642e+02    5.80426e+00    3.60117e-06

           Step           Time
       52645000   105290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41283e+03    1.84347e+04    1.25992e+04    1.13565e+03   -2.89525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52048e+03    1.03976e+05    2.79309e+05   -1.71420e+04   -2.14864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23209e+04   -1.72897e+06    3.50155e+05   -1.37881e+06   -1.04527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14251e+02   -2.10828e+02    1.27351e+01    3.60767e-06

           Step           Time
       52650000   105300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49337e+03    1.85528e+04    1.24750e+04    1.03856e+03   -2.93429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41931e+03    1.03991e+05    2.79649e+05   -1.71886e+04   -2.15040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21423e+04   -1.73076e+06    3.47808e+05   -1.38295e+06   -1.04521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12144e+02   -2.11974e+02    1.32501e+01    3.51589e-06

           Step           Time
       52655000   105310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39297e+03    1.81211e+04    1.23747e+04    1.11589e+03   -2.88784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46525e+03    1.04079e+05    2.78138e+05   -1.71832e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18912e+04   -1.73498e+06    3.46724e+05   -1.38826e+06   -1.04519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11172e+02   -2.11842e+02   -4.74630e+01    3.51609e-06

           Step           Time
       52660000   105320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55662e+03    1.82688e+04    1.23745e+04    1.14828e+03   -2.90843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38192e+03    1.04278e+05    2.80847e+05   -1.71925e+04   -2.15388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20911e+04   -1.73303e+06    3.46973e+05   -1.38606e+06   -1.04514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11395e+02   -2.12070e+02   -3.99018e+01    3.54594e-06

           Step           Time
       52665000   105330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51409e+03    1.82816e+04    1.25329e+04    1.07855e+03   -2.96075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45181e+03    1.04129e+05    2.80751e+05   -1.71655e+04   -2.15035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19791e+04   -1.72976e+06    3.48774e+05   -1.38098e+06   -1.04516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11406e+02    4.31078e+01    3.44656e-06

           Step           Time
       52670000   105340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41481e+03    1.86637e+04    1.24766e+04    1.10338e+03   -3.03452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42394e+03    1.04147e+05    2.77861e+05   -1.71800e+04   -2.14926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21182e+04   -1.73127e+06    3.50563e+05   -1.38071e+06   -1.04507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14617e+02   -2.11764e+02   -6.91087e+01    3.53450e-06

           Step           Time
       52675000   105350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.40155e+03    1.80877e+04    1.22828e+04    1.05206e+03   -2.94472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57627e+03    1.04418e+05    2.79843e+05   -1.71574e+04   -2.15187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21533e+04   -1.73216e+06    3.47865e+05   -1.38429e+06   -1.04509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.11207e+02    2.33259e+01    3.56504e-06

           Step           Time
       52680000   105360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42440e+03    1.84672e+04    1.22897e+04    1.07957e+03   -2.89633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60725e+03    1.04063e+05    2.79250e+05   -1.71838e+04   -2.14814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23215e+04   -1.72871e+06    3.48015e+05   -1.38070e+06   -1.04505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.11856e+02    1.02144e+02    3.61879e-06

           Step           Time
       52685000   105370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45398e+03    1.84750e+04    1.23784e+04    1.10063e+03   -2.96162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45191e+03    1.03842e+05    2.80814e+05   -1.71624e+04   -2.15096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.17915e+04   -1.73078e+06    3.48958e+05   -1.38182e+06   -1.04501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11329e+02    5.99009e+01    3.68417e-06

           Step           Time
       52690000   105380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68217e+03    1.83151e+04    1.24108e+04    9.89848e+02   -2.92037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50692e+03    1.04178e+05    2.78956e+05   -1.71720e+04   -2.14784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20480e+04   -1.72885e+06    3.48675e+05   -1.38017e+06   -1.04498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11565e+02   -2.47708e+01    3.50943e-06

           Step           Time
       52695000   105390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64856e+03    1.84352e+04    1.23457e+04    1.12238e+03   -2.86075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43931e+03    1.03744e+05    2.79612e+05   -1.71695e+04   -2.15030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20706e+04   -1.73091e+06    3.48569e+05   -1.38234e+06   -1.04498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11504e+02    4.42857e+00    3.53139e-06

           Step           Time
       52700000   105400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35793e+03    1.83883e+04    1.25009e+04    1.13591e+03   -2.97650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43062e+03    1.03718e+05    2.78809e+05   -1.71162e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20526e+04   -1.73178e+06    3.47335e+05   -1.38444e+06   -1.04494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11720e+02   -2.10194e+02   -7.05063e+01    3.56843e-06

           Step           Time
       52705000   105410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56738e+03    1.83900e+04    1.24788e+04    1.10206e+03   -2.92567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50743e+03    1.03689e+05    2.77632e+05   -1.71833e+04   -2.14664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21452e+04   -1.72924e+06    3.47490e+05   -1.38175e+06   -1.04492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11858e+02   -2.11844e+02   -7.24356e+01    3.43685e-06

           Step           Time
       52710000   105420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55741e+03    1.82690e+04    1.24599e+04    1.11687e+03   -2.81397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54041e+03    1.04017e+05    2.77821e+05   -1.71153e+04   -2.14580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23090e+04   -1.72764e+06    3.47844e+05   -1.37979e+06   -1.04485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12177e+02   -2.10172e+02   -7.86970e+01    3.67226e-06

           Step           Time
       52715000   105430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55563e+03    1.81788e+04    1.25827e+04    1.07363e+03   -3.10677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54675e+03    1.04462e+05    2.81079e+05   -1.71699e+04   -2.15228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19833e+04   -1.73109e+06    3.48026e+05   -1.38307e+06   -1.04480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.11513e+02    3.37910e+01    3.46130e-06

           Step           Time
       52720000   105440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54354e+03    1.86166e+04    1.22550e+04    1.08118e+03   -2.98109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42094e+03    1.04242e+05    2.79565e+05   -1.72194e+04   -2.15195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21642e+04   -1.73226e+06    3.47893e+05   -1.38437e+06   -1.04476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.12735e+02    2.88329e+01    3.48500e-06

           Step           Time
       52725000   105450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.62356e+03    1.83733e+04    1.25366e+04    1.07159e+03   -2.89070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45034e+03    1.03843e+05    2.76923e+05   -1.71494e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21368e+04   -1.73044e+06    3.48186e+05   -1.38226e+06   -1.04474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.11009e+02   -1.42464e+02    3.53706e-06

           Step           Time
       52730000   105460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65526e+03    1.81769e+04    1.26279e+04    1.18696e+03   -2.96173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50472e+03    1.04061e+05    2.77820e+05   -1.71845e+04   -2.14998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20719e+04   -1.73202e+06    3.48626e+05   -1.38340e+06   -1.04465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11875e+02   -8.93343e+01    3.53827e-06

           Step           Time
       52735000   105470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.74848e+03    1.85797e+04    1.24398e+04    1.08147e+03   -3.03220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46994e+03    1.04799e+05    2.77593e+05   -1.71458e+04   -2.14622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20926e+04   -1.72759e+06    3.48754e+05   -1.37884e+06   -1.04462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10921e+02   -3.44595e+01    3.78681e-06

           Step           Time
       52740000   105480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58018e+03    1.80548e+04    1.22834e+04    1.03551e+03   -2.90965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37074e+03    1.04164e+05    2.78008e+05   -1.71525e+04   -2.14707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22718e+04   -1.72937e+06    3.48721e+05   -1.38064e+06   -1.04464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11087e+02   -2.39265e+01    3.51373e-06

           Step           Time
       52745000   105490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56359e+03    1.85704e+04    1.25150e+04    1.11669e+03   -2.96541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45626e+03    1.04206e+05    2.78283e+05   -1.71873e+04   -2.14626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20934e+04   -1.72761e+06    3.49150e+05   -1.37846e+06   -1.04455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11942e+02    2.06801e+01    3.52981e-06

           Step           Time
       52750000   105500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.47063e+03    1.82003e+04    1.25004e+04    1.07286e+03   -2.90215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54489e+03    1.04072e+05    2.77521e+05   -1.71744e+04   -2.14792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20336e+04   -1.73058e+06    3.49150e+05   -1.38143e+06   -1.04454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11625e+02   -9.31009e+01    3.63697e-06

           Step           Time
       52755000   105510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61949e+03    1.84132e+04    1.24792e+04    1.09354e+03   -3.01252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34636e+03    1.03736e+05    2.78705e+05   -1.72013e+04   -2.15026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21189e+04   -1.73196e+06    3.48493e+05   -1.38347e+06   -1.04449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.12286e+02   -1.04733e+02    3.59247e-06

           Step           Time
       52760000   105520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33766e+03    1.83445e+04    1.23839e+04    1.07209e+03   -2.92993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45936e+03    1.03905e+05    2.80632e+05   -1.71427e+04   -2.14951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20706e+04   -1.72938e+06    3.47500e+05   -1.38188e+06   -1.04448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11868e+02   -2.10845e+02    3.13990e+01    3.59499e-06

           Step           Time
       52765000   105530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.93876e+03    1.82560e+04    1.25636e+04    1.11861e+03   -3.01375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44073e+03    1.04241e+05    2.78453e+05   -1.71800e+04   -2.14475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20341e+04   -1.72590e+06    3.50142e+05   -1.37576e+06   -1.04444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14239e+02   -2.11762e+02   -2.46381e+01    3.62568e-06

           Step           Time
       52770000   105540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70932e+03    1.85601e+04    1.24831e+04    1.19368e+03   -3.02382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57714e+03    1.03484e+05    2.78276e+05   -1.71687e+04   -2.14891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19293e+04   -1.73089e+06    3.47873e+05   -1.38302e+06   -1.04441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.11484e+02   -5.82774e+01    3.51654e-06

           Step           Time
       52775000   105550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.34558e+03    1.85030e+04    1.26538e+04    1.09489e+03   -3.03971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55742e+03    1.04097e+05    2.80144e+05   -1.71868e+04   -2.14883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19550e+04   -1.72870e+06    3.47456e+05   -1.38125e+06   -1.04437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11828e+02   -2.11930e+02    8.86303e+01    3.50824e-06

           Step           Time
       52780000   105560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69736e+03    1.86726e+04    1.25134e+04    1.13224e+03   -2.92726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60233e+03    1.04005e+05    2.79227e+05   -1.71694e+04   -2.14832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21757e+04   -1.72840e+06    3.49022e+05   -1.37937e+06   -1.04429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.11501e+02   -2.23090e+01    3.51594e-06

           Step           Time
       52785000   105570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.27730e+03    1.86141e+04    1.23093e+04    1.05100e+03   -2.99416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44595e+03    1.04124e+05    2.79383e+05   -1.71619e+04   -2.15008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22979e+04   -1.73073e+06    3.49866e+05   -1.38087e+06   -1.04431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13992e+02   -2.11316e+02    4.00519e+01    3.68907e-06

           Step           Time
       52790000   105580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.56907e+03    1.83827e+04    1.25098e+04    1.15447e+03   -2.83425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48776e+03    1.03242e+05    2.79502e+05   -1.71489e+04   -2.14964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21685e+04   -1.73061e+06    3.48514e+05   -1.38209e+06   -1.04430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10997e+02   -1.56483e+01    3.44739e-06

           Step           Time
       52795000   105590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73898e+03    1.85504e+04    1.24849e+04    1.03493e+03   -3.06542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49912e+03    1.03364e+05    2.77773e+05   -1.71682e+04   -2.14473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20494e+04   -1.72747e+06    3.49480e+05   -1.37799e+06   -1.04424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11473e+02   -5.56668e+01    3.87528e-06

           Step           Time
       52800000   105600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51140e+03    1.78677e+04    1.26068e+04    1.22401e+03   -3.03083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60493e+03    1.03464e+05    2.79395e+05   -1.71494e+04   -2.14867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22800e+04   -1.72990e+06    3.49411e+05   -1.38049e+06   -1.04425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11010e+02    6.77583e+00    3.67467e-06

           Step           Time
       52805000   105610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52375e+03    1.82327e+04    1.24625e+04    1.07372e+03   -2.97482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48619e+03    1.03267e+05    2.78067e+05   -1.71439e+04   -2.14767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20586e+04   -1.73061e+06    3.48351e+05   -1.38226e+06   -1.04420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10874e+02   -1.00468e+02    3.51485e-06

           Step           Time
       52810000   105620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48131e+03    1.84298e+04    1.24575e+04    1.18060e+03   -2.98952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54951e+03    1.03599e+05    2.80386e+05   -1.71746e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21378e+04   -1.72990e+06    3.49000e+05   -1.38090e+06   -1.04413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11629e+02    4.18128e+01    3.83384e-06

           Step           Time
       52815000   105630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73141e+03    1.82670e+04    1.26654e+04    1.15995e+03   -2.95734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35853e+03    1.03716e+05    2.80155e+05   -1.71269e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22221e+04   -1.73006e+06    3.49864e+05   -1.38019e+06   -1.04413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.10458e+02   -9.59437e+01    3.62687e-06

           Step           Time
       52820000   105640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.50860e+03    1.82765e+04    1.26324e+04    1.14548e+03   -3.03538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54859e+03    1.03582e+05    2.79025e+05   -1.71994e+04   -2.15051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22322e+04   -1.73179e+06    3.48208e+05   -1.38358e+06   -1.04406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.12242e+02    5.93682e+01    3.52621e-06

           Step           Time
       52825000   105650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48682e+03    1.84257e+04    1.25657e+04    1.14926e+03   -2.95296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54324e+03    1.04059e+05    2.78609e+05   -1.71646e+04   -2.14743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23793e+04   -1.72833e+06    3.49186e+05   -1.37914e+06   -1.04407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.11385e+02   -6.38016e+00    3.70503e-06

           Step           Time
       52830000   105660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81835e+03    1.86398e+04    1.24320e+04    1.08819e+03   -2.98903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38290e+03    1.03762e+05    2.79283e+05   -1.71451e+04   -2.14921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20418e+04   -1.72990e+06    3.49507e+05   -1.38039e+06   -1.04396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.10905e+02   -8.05548e+01    3.49660e-06

           Step           Time
       52835000   105670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68470e+03    1.84243e+04    1.23244e+04    1.07078e+03   -2.93232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46440e+03    1.03792e+05    2.78424e+05   -1.71773e+04   -2.14721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22288e+04   -1.72891e+06    3.49385e+05   -1.37952e+06   -1.04395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11695e+02   -4.70954e+01    3.61086e-06

           Step           Time
       52840000   105680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.48988e+03    1.84686e+04    1.24284e+04    1.05875e+03   -2.90322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62914e+03    1.04064e+05    2.79433e+05   -1.71628e+04   -2.14859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20371e+04   -1.72904e+06    3.49715e+05   -1.37933e+06   -1.04390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.11339e+02    3.56491e+01    3.49951e-06

           Step           Time
       52845000   105690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.39269e+03    1.84004e+04    1.23569e+04    1.12515e+03   -2.96145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50912e+03    1.03677e+05    2.79021e+05   -1.71488e+04   -2.14906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20796e+04   -1.73060e+06    3.50621e+05   -1.37998e+06   -1.04391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14669e+02   -2.10996e+02   -2.66333e+01    3.47353e-06

           Step           Time
       52850000   105700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.24768e+03    1.84008e+04    1.23820e+04    1.14677e+03   -2.91738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49494e+03    1.03692e+05    2.80305e+05   -1.71783e+04   -2.15333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20148e+04   -1.73374e+06    3.50980e+05   -1.38276e+06   -1.04386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14991e+02   -2.11722e+02    6.99414e+01    3.58636e-06

           Step           Time
       52855000   105710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31912e+03    1.84973e+04    1.23410e+04    1.13359e+03   -3.00122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45752e+03    1.04029e+05    2.77406e+05   -1.71523e+04   -2.14606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20399e+04   -1.72899e+06    3.50191e+05   -1.37880e+06   -1.04383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14283e+02   -2.11080e+02   -4.89630e+01    3.62139e-06

           Step           Time
       52860000   105720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45753e+03    1.83239e+04    1.25718e+04    1.11972e+03   -2.97135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65978e+03    1.03687e+05    2.76718e+05   -1.71611e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20425e+04   -1.73072e+06    3.48988e+05   -1.38173e+06   -1.04378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11298e+02   -7.78516e+01    3.52555e-06

           Step           Time
       52865000   105730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64381e+03    1.84464e+04    1.24912e+04    1.03028e+03   -2.96538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40887e+03    1.03904e+05    2.79960e+05   -1.71684e+04   -2.15176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20624e+04   -1.73195e+06    3.47978e+05   -1.38397e+06   -1.04377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11477e+02   -4.91333e+01    3.44721e-06

           Step           Time
       52870000   105740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57732e+03    1.85828e+04    1.24525e+04    1.04204e+03   -2.90611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52583e+03    1.03604e+05    2.78609e+05   -1.71608e+04   -2.14889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20298e+04   -1.73053e+06    3.50118e+05   -1.38041e+06   -1.04375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14217e+02   -2.11289e+02   -7.01581e+01    3.57203e-06

           Step           Time
       52875000   105750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54633e+03    1.86098e+04    1.25524e+04    1.13335e+03   -2.95403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56393e+03    1.03892e+05    2.78925e+05   -1.72162e+04   -2.14866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19673e+04   -1.72964e+06    3.46944e+05   -1.38270e+06   -1.04369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11369e+02   -2.12654e+02    8.36782e+01    3.39209e-06

           Step           Time
       52880000   105760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66411e+03    1.84678e+04    1.24229e+04    1.05891e+03   -2.97633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47968e+03    1.03495e+05    2.79395e+05   -1.71599e+04   -2.14881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20226e+04   -1.72994e+06    3.48861e+05   -1.38108e+06   -1.04369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11267e+02   -2.74911e+01    3.47757e-06

           Step           Time
       52885000   105770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51296e+03    1.84306e+04    1.24999e+04    1.13284e+03   -2.90547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55666e+03    1.03956e+05    2.76977e+05   -1.71422e+04   -2.14589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21597e+04   -1.72871e+06    3.49056e+05   -1.37966e+06   -1.04367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.10832e+02   -7.10441e+01    3.59855e-06

           Step           Time
       52890000   105780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71545e+03    1.80969e+04    1.25611e+04    1.13489e+03   -3.04866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57488e+03    1.03870e+05    2.80155e+05   -1.71622e+04   -2.14826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21421e+04   -1.72822e+06    3.46604e+05   -1.38162e+06   -1.04362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11064e+02   -2.11323e+02    3.53251e+01    3.52346e-06

           Step           Time
       52895000   105790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60304e+03    1.87638e+04    1.26008e+04    1.10661e+03   -2.91067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50872e+03    1.03370e+05    2.74843e+05   -1.70880e+04   -2.13915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20937e+04   -1.72426e+06    3.50072e+05   -1.37419e+06   -1.04358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14176e+02   -2.09505e+02   -1.46326e+02    3.53053e-06

           Step           Time
       52900000   105800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42444e+03    1.84410e+04    1.25492e+04    1.07022e+03   -2.97494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30298e+03    1.03913e+05    2.78313e+05   -1.71581e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19074e+04   -1.72991e+06    3.46258e+05   -1.38365e+06   -1.04353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.11224e+02   -1.00702e+02    3.42231e-06

           Step           Time
       52905000   105810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73986e+03    1.83139e+04    1.23784e+04    1.06023e+03   -2.97476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44200e+03    1.03539e+05    2.80044e+05   -1.71286e+04   -2.14894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21447e+04   -1.72938e+06    3.48102e+05   -1.38128e+06   -1.04352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12408e+02   -2.10499e+02   -9.00818e+00    3.49268e-06

           Step           Time
       52910000   105820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60166e+03    1.83635e+04    1.23956e+04    1.03513e+03   -2.93344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58035e+03    1.04056e+05    2.80507e+05   -1.71671e+04   -2.15124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22866e+04   -1.73052e+06    3.49304e+05   -1.38122e+06   -1.04349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11445e+02    8.83315e+01    3.73089e-06

           Step           Time
       52915000   105830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54604e+03    1.81263e+04    1.25946e+04    1.07036e+03   -2.99572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44887e+03    1.03905e+05    2.81859e+05   -1.71749e+04   -2.15119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19702e+04   -1.72984e+06    3.50513e+05   -1.37932e+06   -1.04347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14572e+02   -2.11638e+02    1.30935e+02    3.49848e-06

           Step           Time
       52920000   105840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59548e+03    1.84163e+04    1.24411e+04    1.13286e+03   -2.89606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55152e+03    1.03873e+05    2.80636e+05   -1.71935e+04   -2.15154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21012e+04   -1.73089e+06    3.50214e+05   -1.38067e+06   -1.04343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14304e+02   -2.12095e+02    4.00597e+01    3.57628e-06

           Step           Time
       52925000   105850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60898e+03    1.85202e+04    1.23917e+04    1.15424e+03   -2.96284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44006e+03    1.04214e+05    2.78179e+05   -1.71002e+04   -2.14444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21873e+04   -1.72581e+06    3.50074e+05   -1.37574e+06   -1.04341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.09802e+02    3.50189e+00    3.52512e-06

           Step           Time
       52930000   105860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.31481e+03    1.83802e+04    1.23356e+04    1.16364e+03   -2.95533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53380e+03    1.03687e+05    2.77463e+05   -1.71063e+04   -2.14581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20674e+04   -1.72893e+06    3.47324e+05   -1.38160e+06   -1.04337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11710e+02   -2.09951e+02   -4.99364e+01    3.34174e-06

           Step           Time
       52935000   105870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60367e+03    1.81626e+04    1.24571e+04    1.06412e+03   -2.97715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50492e+03    1.03842e+05    2.81752e+05   -1.71728e+04   -2.15164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21563e+04   -1.73024e+06    3.48088e+05   -1.38216e+06   -1.04332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11586e+02    9.17143e+01    3.57842e-06

           Step           Time
       52940000   105880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.29816e+03    1.84502e+04    1.24055e+04    1.18050e+03   -3.01046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50370e+03    1.03897e+05    2.79841e+05   -1.72042e+04   -2.15188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21098e+04   -1.73241e+06    3.47984e+05   -1.38443e+06   -1.04327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.12360e+02    6.90180e+01    3.55316e-06

           Step           Time
       52945000   105890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59009e+03    1.86937e+04    1.23878e+04    1.16323e+03   -2.98877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48013e+03    1.03984e+05    2.82652e+05   -1.71481e+04   -2.15249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19408e+04   -1.72973e+06    3.49013e+05   -1.38072e+06   -1.04324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.10977e+02    1.38248e+02    3.53773e-06

           Step           Time
       52950000   105900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.33405e+03    1.81653e+04    1.24814e+04    1.12327e+03   -2.97634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57800e+03    1.03679e+05    2.79041e+05   -1.71880e+04   -2.14769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19039e+04   -1.72955e+06    3.50682e+05   -1.37886e+06   -1.04324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14723e+02   -2.11960e+02    1.87485e+01    3.53684e-06

           Step           Time
       52955000   105910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.60922e+03    1.78335e+04    1.22191e+04    1.02474e+03   -2.89665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53293e+03    1.04257e+05    2.81789e+05   -1.71705e+04   -2.15294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22911e+04   -1.73145e+06    3.49915e+05   -1.38154e+06   -1.04317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.11529e+02    7.87154e+01    3.68359e-06

           Step           Time
       52960000   105920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70084e+03    1.83359e+04    1.24468e+04    1.08937e+03   -2.91902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44498e+03    1.04373e+05    2.80847e+05   -1.71793e+04   -2.15058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19481e+04   -1.72949e+06    3.48964e+05   -1.38052e+06   -1.04312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.11745e+02    5.05850e+01    3.52459e-06

           Step           Time
       52965000   105930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57256e+03    1.83472e+04    1.24226e+04    1.15177e+03   -2.84497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49804e+03    1.03855e+05    2.77575e+05   -1.71498e+04   -2.14496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22170e+04   -1.72732e+06    3.49513e+05   -1.37780e+06   -1.04310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.11020e+02   -3.36146e+01    3.48304e-06

           Step           Time
       52970000   105940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57648e+03    1.83543e+04    1.23973e+04    1.12403e+03   -2.85758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50002e+03    1.03989e+05    2.78377e+05   -1.71291e+04   -2.14813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22161e+04   -1.72959e+06    3.48887e+05   -1.38070e+06   -1.04310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.10512e+02   -2.71273e+01    3.50955e-06

           Step           Time
       52975000   105950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46736e+03    1.82240e+04    1.23747e+04    1.15811e+03   -2.96942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52679e+03    1.04129e+05    2.80047e+05   -1.71938e+04   -2.15163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20144e+04   -1.73185e+06    3.47451e+05   -1.38440e+06   -1.04303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11824e+02   -2.12102e+02    3.68849e+01    3.48015e-06

           Step           Time
       52980000   105960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46481e+03    1.83508e+04    1.23377e+04    1.15743e+03   -2.93909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63648e+03    1.04344e+05    2.81041e+05   -1.71821e+04   -2.15220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21527e+04   -1.73084e+06    3.47480e+05   -1.38336e+06   -1.04300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.11814e+02    1.29891e+02    3.36993e-06

           Step           Time
       52985000   105970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.70078e+03    1.84009e+04    1.24754e+04    1.02694e+03   -3.06069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44921e+03    1.03946e+05    2.79991e+05   -1.71764e+04   -2.14953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21059e+04   -1.72967e+06    3.50168e+05   -1.37950e+06   -1.04298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14262e+02   -2.11673e+02    7.45520e+01    3.78847e-06

           Step           Time
       52990000   105980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38629e+03    1.82019e+04    1.24774e+04    1.11720e+03   -2.99968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55295e+03    1.04376e+05    2.77385e+05   -1.71706e+04   -2.14779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20026e+04   -1.73046e+06    3.48342e+05   -1.38212e+06   -1.04295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11530e+02   -4.66190e+01    3.49931e-06

           Step           Time
       52995000   105990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52829e+03    1.85362e+04    1.25188e+04    1.07060e+03   -2.88069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40981e+03    1.03954e+05    2.82506e+05   -1.71131e+04   -2.15138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21180e+04   -1.72873e+06    3.49994e+05   -1.37874e+06   -1.04290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14106e+02   -2.10118e+02    1.12602e+02    3.64044e-06

           Step           Time
       53000000   106000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57829e+03    1.83665e+04    1.24272e+04    1.16542e+03   -2.90560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50158e+03    1.03826e+05    2.78631e+05   -1.71532e+04   -2.14819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19132e+04   -1.72984e+06    3.49481e+05   -1.38036e+06   -1.04285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11103e+02   -4.18820e+00    3.46427e-06

           Step           Time
       53005000   106010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65169e+03    1.80346e+04    1.24337e+04    1.12457e+03   -2.85621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41789e+03    1.04374e+05    2.79172e+05   -1.71942e+04   -2.14978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20950e+04   -1.73053e+06    3.49411e+05   -1.38112e+06   -1.04285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.12111e+02   -4.54961e+01    3.46109e-06

           Step           Time
       53010000   106020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72996e+03    1.83696e+04    1.25005e+04    1.16711e+03   -2.94281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67599e+03    1.03956e+05    2.78458e+05   -1.71605e+04   -2.14600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21237e+04   -1.72713e+06    3.49264e+05   -1.37786e+06   -1.04281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11282e+02    4.30950e+01    3.55780e-06

           Step           Time
       53015000   106030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.71569e+03    1.81737e+04    1.23166e+04    1.03877e+03   -2.86749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47427e+03    1.03768e+05    2.81131e+05   -1.71533e+04   -2.15170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21957e+04   -1.73090e+06    3.49496e+05   -1.38141e+06   -1.04278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11105e+02    6.51587e+01    3.46806e-06

           Step           Time
       53020000   106040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43758e+03    1.81428e+04    1.25610e+04    1.08870e+03   -2.87740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56076e+03    1.04030e+05    2.79515e+05   -1.71694e+04   -2.15019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22588e+04   -1.73064e+06    3.49312e+05   -1.38133e+06   -1.04277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.11502e+02    3.48021e+01    3.49724e-06

           Step           Time
       53025000   106050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44390e+03    1.84274e+04    1.23850e+04    1.10244e+03   -3.05423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68091e+03    1.04693e+05    2.81920e+05   -1.71059e+04   -2.14940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22930e+04   -1.72662e+06    3.50258e+05   -1.37636e+06   -1.04271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14343e+02   -2.09942e+02    1.85339e+02    3.42596e-06

           Step           Time
       53030000   106060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.90702e+03    1.80880e+04    1.24625e+04    1.21983e+03   -2.95313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46363e+03    1.03707e+05    2.79404e+05   -1.71568e+04   -2.14716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19720e+04   -1.72804e+06    3.49066e+05   -1.37897e+06   -1.04273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11191e+02   -1.29333e+01    3.60117e-06

           Step           Time
       53035000   106070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80731e+03    1.80606e+04    1.24369e+04    1.12409e+03   -2.93679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31405e+03    1.04250e+05    2.79250e+05   -1.71793e+04   -2.14900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19700e+04   -1.72991e+06    3.48515e+05   -1.38139e+06   -1.04268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11746e+02   -6.15153e+01    3.51581e-06

           Step           Time
       53040000   106080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.38071e+03    1.80355e+04    1.25526e+04    1.07690e+03   -2.99112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52085e+03    1.03752e+05    2.78270e+05   -1.71709e+04   -2.14786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21087e+04   -1.73033e+06    3.46573e+05   -1.38375e+06   -1.04267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11035e+02   -2.11539e+02    1.12407e+00    3.58887e-06

           Step           Time
       53045000   106090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77874e+03    1.81883e+04    1.25944e+04    1.13273e+03   -2.85094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60330e+03    1.04046e+05    2.79755e+05   -1.71640e+04   -2.14985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19983e+04   -1.72977e+06    3.48904e+05   -1.38087e+06   -1.04262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11370e+02    5.48099e+01    3.58855e-06

           Step           Time
       53050000   106100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51324e+03    1.81617e+04    1.22437e+04    1.07330e+03   -2.95600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44244e+03    1.03785e+05    2.78901e+05   -1.71703e+04   -2.14902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22308e+04   -1.73080e+06    3.47568e+05   -1.38323e+06   -1.04260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11929e+02   -2.11525e+02   -3.17108e+00    3.63961e-06

           Step           Time
       53055000   106110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46811e+03    1.83512e+04    1.24998e+04    1.17686e+03   -2.96538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56739e+03    1.04445e+05    2.78096e+05   -1.71735e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.23392e+04   -1.72709e+06    3.48550e+05   -1.37854e+06   -1.04257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.11603e+02   -1.81466e+01    3.63491e-06

           Step           Time
       53060000   106120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.51006e+03    1.84276e+04    1.25218e+04    1.06931e+03   -2.92140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41979e+03    1.03959e+05    2.78846e+05   -1.71534e+04   -2.14816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20952e+04   -1.72938e+06    3.48907e+05   -1.38048e+06   -1.04256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11108e+02   -3.95919e+01    3.57330e-06

           Step           Time
       53065000   106130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49258e+03    1.83304e+04    1.24299e+04    1.07291e+03   -3.02137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47316e+03    1.04135e+05    2.81910e+05   -1.71303e+04   -2.14993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20911e+04   -1.72815e+06    3.47762e+05   -1.38039e+06   -1.04249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12103e+02   -2.10541e+02    1.12356e+02    3.47371e-06

           Step           Time
       53070000   106140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55805e+03    1.87563e+04    1.24997e+04    1.09193e+03   -2.96739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44486e+03    1.03883e+05    2.77730e+05   -1.71827e+04   -2.14788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21854e+04   -1.72988e+06    3.49600e+05   -1.38028e+06   -1.04251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.11830e+02   -2.14290e+01    3.64222e-06

           Step           Time
       53075000   106150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.37797e+03    1.79105e+04    1.24958e+04    1.10621e+03   -2.96241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57202e+03    1.04361e+05    2.79702e+05   -1.71919e+04   -2.15274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22599e+04   -1.73311e+06    3.48920e+05   -1.38419e+06   -1.04246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.12057e+02    1.99988e+01    3.54920e-06

           Step           Time
       53080000   106160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.66505e+03    1.85795e+04    1.23235e+04    1.14282e+03   -2.92843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45079e+03    1.04036e+05    2.76532e+05   -1.71495e+04   -2.14618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21032e+04   -1.72942e+06    3.49189e+05   -1.38023e+06   -1.04239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11013e+02   -1.35961e+02    3.53503e-06

           Step           Time
       53085000   106170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.43822e+03    1.79340e+04    1.24694e+04    1.11671e+03   -2.91497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51107e+03    1.04266e+05    2.79237e+05   -1.71570e+04   -2.15045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20459e+04   -1.73150e+06    3.48826e+05   -1.38268e+06   -1.04240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.11196e+02   -1.41615e+01    3.66652e-06

           Step           Time
       53090000   106180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57250e+03    1.81977e+04    1.26338e+04    1.06236e+03   -2.97938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56751e+03    1.03891e+05    2.78053e+05   -1.71744e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19956e+04   -1.72850e+06    3.48665e+05   -1.37984e+06   -1.04236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.11626e+02   -5.14508e+01    3.42690e-06

           Step           Time
       53095000   106190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67109e+03    1.82587e+04    1.24960e+04    1.08341e+03   -2.89347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39183e+03    1.04375e+05    2.78842e+05   -1.71558e+04   -2.14753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20543e+04   -1.72841e+06    3.47280e+05   -1.38113e+06   -1.04230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11671e+02   -2.11168e+02   -6.34813e+01    3.45644e-06

           Step           Time
       53100000   106200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.49351e+03    1.83665e+04    1.24056e+04    1.05578e+03   -2.90561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41302e+03    1.03650e+05    2.80048e+05   -1.71157e+04   -2.15037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20946e+04   -1.73087e+06    3.48332e+05   -1.38253e+06   -1.04228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.10182e+02   -4.64446e+01    3.39548e-06

           Step           Time
       53105000   106210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.65038e+03    1.84218e+04    1.23947e+04    1.17405e+03   -2.87618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42986e+03    1.03964e+05    2.78894e+05   -1.71400e+04   -2.14632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20758e+04   -1.72733e+06    3.49251e+05   -1.37808e+06   -1.04224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.10778e+02   -3.40544e+01    3.65743e-06

           Step           Time
       53110000   106220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41203e+03    1.83861e+04    1.24693e+04    1.07566e+03   -2.90467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44212e+03    1.04678e+05    2.78892e+05   -1.72216e+04   -2.15103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19928e+04   -1.73181e+06    3.49309e+05   -1.38250e+06   -1.04223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.12788e+02   -3.88235e+01    3.47431e-06

           Step           Time
       53115000   106230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52291e+03    1.84535e+04    1.24568e+04    1.07564e+03   -2.86762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60115e+03    1.04570e+05    2.81651e+05   -1.72008e+04   -2.15312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21144e+04   -1.73075e+06    3.48863e+05   -1.38188e+06   -1.04215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.12274e+02    1.73870e+02    3.63789e-06

           Step           Time
       53120000   106240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54725e+03    1.84767e+04    1.22601e+04    1.05910e+03   -2.95369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40016e+03    1.04504e+05    2.82272e+05   -1.71799e+04   -2.15415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19902e+04   -1.73178e+06    3.48776e+05   -1.38300e+06   -1.04213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11759e+02    9.68012e+01    3.35952e-06

           Step           Time
       53125000   106250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75152e+03    1.83939e+04    1.25782e+04    1.13878e+03   -2.98904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60066e+03    1.04277e+05    2.78148e+05   -1.71510e+04   -2.14726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18994e+04   -1.72862e+06    3.49356e+05   -1.37926e+06   -1.04214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.11049e+02   -6.88386e+00    3.60543e-06

           Step           Time
       53130000   106260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.77768e+03    1.80140e+04    1.25103e+04    1.11454e+03   -2.91308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36926e+03    1.04597e+05    2.79539e+05   -1.71452e+04   -2.14992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22027e+04   -1.72986e+06    3.49638e+05   -1.38022e+06   -1.04210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13787e+02   -2.10906e+02   -1.15756e+02    3.56801e-06

           Step           Time
       53135000   106270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58638e+03    1.84516e+04    1.25956e+04    1.14011e+03   -2.88438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58626e+03    1.04324e+05    2.77517e+05   -1.71841e+04   -2.14727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22482e+04   -1.72889e+06    3.47414e+05   -1.38148e+06   -1.04205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.11863e+02    1.67751e+01    3.35147e-06

           Step           Time
       53140000   106280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.64649e+03    1.81718e+04    1.24245e+04    1.09124e+03   -2.96091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50467e+03    1.04245e+05    2.76821e+05   -1.71557e+04   -2.14710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21529e+04   -1.73015e+06    3.48221e+05   -1.38193e+06   -1.04203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11165e+02   -1.17540e+02    3.40284e-06

           Step           Time
       53145000   106290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.78145e+03    1.81822e+04    1.23880e+04    1.05030e+03   -2.83090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55276e+03    1.03919e+05    2.79819e+05   -1.71748e+04   -2.15098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21560e+04   -1.73113e+06    3.49638e+05   -1.38150e+06   -1.04198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.11635e+02   -8.10978e+00    3.41772e-06

           Step           Time
       53150000   106300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57517e+03    1.84990e+04    1.25450e+04    1.04012e+03   -3.00022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49926e+03    1.04007e+05    2.79044e+05   -1.71297e+04   -2.14958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21629e+04   -1.73033e+06    3.48895e+05   -1.38144e+06   -1.04193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10525e+02   -8.52090e+01    3.46739e-06

           Step           Time
       53155000   106310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58755e+03    1.81266e+04    1.22996e+04    1.01413e+03   -2.90896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41608e+03    1.04000e+05    2.77681e+05   -1.71471e+04   -2.14722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21746e+04   -1.72997e+06    3.48755e+05   -1.38122e+06   -1.04195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10954e+02   -1.14315e+02    3.46732e-06

           Step           Time
       53160000   106320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67983e+03    1.81412e+04    1.21911e+04    1.03320e+03   -2.86920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61621e+03    1.04140e+05    2.79729e+05   -1.71678e+04   -2.15102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19309e+04   -1.73160e+06    3.47674e+05   -1.38392e+06   -1.04183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.11464e+02   -2.47935e+01    3.44488e-06

           Step           Time
       53165000   106330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59816e+03    1.87994e+04    1.24631e+04    1.12200e+03   -2.98761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44089e+03    1.03672e+05    2.79582e+05   -1.71663e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20637e+04   -1.72921e+06    3.49533e+05   -1.37968e+06   -1.04186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11426e+02   -2.24331e+01    3.51300e-06

           Step           Time
       53170000   106340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53796e+03    1.80860e+04    1.26447e+04    1.08755e+03   -2.87970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56229e+03    1.04447e+05    2.80277e+05   -1.71918e+04   -2.15021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20817e+04   -1.72956e+06    3.48600e+05   -1.38096e+06   -1.04181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.12054e+02    6.56927e+01    3.54124e-06

           Step           Time
       53175000   106350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59621e+03    1.88197e+04    1.24656e+04    1.09071e+03   -2.97968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48567e+03    1.03756e+05    2.78345e+05   -1.71550e+04   -2.14597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19657e+04   -1.72758e+06    3.48877e+05   -1.37871e+06   -1.04175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.11148e+02   -9.13404e+00    3.45686e-06

           Step           Time
       53180000   106360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.69135e+03    1.83004e+04    1.24314e+04    1.06138e+03   -2.97585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43426e+03    1.04079e+05    2.79065e+05   -1.72046e+04   -2.15020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19680e+04   -1.73135e+06    3.48859e+05   -1.38249e+06   -1.04177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.12370e+02   -4.62661e+00    3.44079e-06

Writing checkpoint, step 53181200 at Thu Dec 14 11:14:25 2023


           Step           Time
       53185000   106370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.41887e+03    1.84121e+04    1.24408e+04    1.06068e+03   -2.93234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44270e+03    1.04362e+05    2.77724e+05   -1.71649e+04   -2.14734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21490e+04   -1.72942e+06    3.48563e+05   -1.38086e+06   -1.04174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11390e+02   -3.94304e+01    3.43890e-06

           Step           Time
       53190000   106380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.54700e+03    1.80865e+04    1.25302e+04    1.10462e+03   -2.73792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48137e+03    1.04302e+05    2.79447e+05   -1.71379e+04   -2.14930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20967e+04   -1.72958e+06    3.48049e+05   -1.38153e+06   -1.04170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.10727e+02   -7.35761e+01    3.50022e-06

           Step           Time
       53195000   106390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.30388e+03    1.79464e+04    1.25067e+04    1.07993e+03   -2.99664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42157e+03    1.05029e+05    2.79141e+05   -1.72094e+04   -2.15259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20610e+04   -1.73330e+06    3.49155e+05   -1.38415e+06   -1.04170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.12486e+02   -3.69383e+01    3.48429e-06

           Step           Time
       53200000   106400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57356e+03    1.84084e+04    1.24718e+04    1.15145e+03   -2.92687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62275e+03    1.04546e+05    2.79880e+05   -1.71860e+04   -2.15036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22549e+04   -1.72956e+06    3.47111e+05   -1.38245e+06   -1.04159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11519e+02   -2.11911e+02    3.66101e+01    3.37095e-06

           Step           Time
       53205000   106410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61877e+03    1.79989e+04    1.22525e+04    1.08804e+03   -2.92356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54772e+03    1.04532e+05    2.79445e+05   -1.71556e+04   -2.14991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22008e+04   -1.73031e+06    3.48556e+05   -1.38175e+06   -1.04159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.11163e+02   -2.43352e+01    3.42686e-06

           Step           Time
       53210000   106420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45936e+03    1.83411e+04    1.22942e+04    1.11618e+03   -2.91427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45100e+03    1.04376e+05    2.81072e+05   -1.71910e+04   -2.15144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22101e+04   -1.73022e+06    3.48087e+05   -1.38213e+06   -1.04158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.12032e+02    1.34809e+02    3.71169e-06

           Step           Time
       53215000   106430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63149e+03    1.78783e+04    1.24753e+04    1.15148e+03   -2.91723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46032e+03    1.04399e+05    2.78502e+05   -1.71404e+04   -2.14932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20529e+04   -1.73083e+06    3.48790e+05   -1.38204e+06   -1.04154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10790e+02   -6.17834e+01    3.52361e-06

           Step           Time
       53220000   106440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58282e+03    1.86138e+04    1.25421e+04    1.11147e+03   -2.86207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55500e+03    1.04294e+05    2.76900e+05   -1.71665e+04   -2.14590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19532e+04   -1.72838e+06    3.50956e+05   -1.37743e+06   -1.04155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14969e+02   -2.11431e+02   -1.22094e+01    3.56155e-06

           Step           Time
       53225000   106450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.35945e+03    1.82683e+04    1.24662e+04    1.14823e+03   -2.92671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39946e+03    1.04744e+05    2.77932e+05   -1.71461e+04   -2.14793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22459e+04   -1.72944e+06    3.49065e+05   -1.38037e+06   -1.04155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10929e+02   -6.75893e+01    3.39056e-06

           Step           Time
       53230000   106460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.75015e+03    1.82695e+04    1.24930e+04    1.05011e+03   -2.94015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58208e+03    1.04383e+05    2.77140e+05   -1.71432e+04   -2.14455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21519e+04   -1.72681e+06    3.49485e+05   -1.37733e+06   -1.04152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.10857e+02   -5.55138e+01    3.64798e-06

           Step           Time
       53235000   106470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.67062e+03    1.81340e+04    1.24990e+04    1.18615e+03   -3.05793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42608e+03    1.04562e+05    2.79405e+05   -1.72317e+04   -2.15011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21175e+04   -1.73040e+06    3.49466e+05   -1.38093e+06   -1.04147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.13037e+02    3.06345e+01    3.42501e-06

           Step           Time
       53240000   106480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72665e+03    1.82000e+04    1.22891e+04    1.13096e+03   -2.93126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44690e+03    1.03970e+05    2.78035e+05   -1.71238e+04   -2.14724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22040e+04   -1.72929e+06    3.48326e+05   -1.38097e+06   -1.04144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.10381e+02   -7.56245e+01    3.54201e-06

           Step           Time
       53245000   106490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42941e+03    1.83029e+04    1.23962e+04    1.03697e+03   -2.92101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54599e+03    1.04302e+05    2.77554e+05   -1.71361e+04   -2.14785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22385e+04   -1.73011e+06    3.49459e+05   -1.38065e+06   -1.04144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.10684e+02   -1.13694e+02    3.48843e-06

           Step           Time
       53250000   106500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58006e+03    1.81219e+04    1.25057e+04    1.16806e+03   -2.95539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48686e+03    1.04029e+05    2.77374e+05   -1.71787e+04   -2.14612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22247e+04   -1.72877e+06    3.49158e+05   -1.37961e+06   -1.04140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11731e+02    3.85420e+01    3.59876e-06

           Step           Time
       53255000   106510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.52555e+03    1.82266e+04    1.24842e+04    1.07579e+03   -2.96462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57717e+03    1.04019e+05    2.78853e+05   -1.71440e+04   -2.14880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22012e+04   -1.72994e+06    3.47809e+05   -1.38213e+06   -1.04139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12145e+02   -2.10877e+02    1.29476e+00    3.51695e-06

           Step           Time
       53260000   106520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42454e+03    1.81632e+04    1.23853e+04    1.07653e+03   -2.78863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56298e+03    1.04295e+05    2.77814e+05   -1.71610e+04   -2.14756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21178e+04   -1.72967e+06    3.47032e+05   -1.38264e+06   -1.04136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11447e+02   -2.11296e+02   -8.35479e+01    3.49271e-06

           Step           Time
       53265000   106530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.42163e+03    1.80207e+04    1.24015e+04    1.11728e+03   -2.96268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54332e+03    1.04819e+05    2.77079e+05   -1.71662e+04   -2.14682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.19945e+04   -1.72955e+06    3.47552e+05   -1.38200e+06   -1.04135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.11422e+02   -1.71882e+01    3.50055e-06

           Step           Time
       53270000   106540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58667e+03    1.80014e+04    1.24368e+04    1.03406e+03   -2.87312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42350e+03    1.04400e+05    2.80148e+05   -1.71414e+04   -2.14903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20926e+04   -1.72892e+06    3.50239e+05   -1.37868e+06   -1.04134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14326e+02   -2.10813e+02    3.65604e+01    3.59256e-06

           Step           Time
       53275000   106550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.88683e+03    1.82574e+04    1.22554e+04    1.12254e+03   -2.89337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51296e+03    1.03874e+05    2.79385e+05   -1.71680e+04   -2.14893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20090e+04   -1.72969e+06    3.50067e+05   -1.37962e+06   -1.04127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14172e+02   -2.11466e+02   -3.64993e+01    3.43994e-06

           Step           Time
       53280000   106560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61242e+03    1.83009e+04    1.22746e+04    1.13477e+03   -2.95616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50728e+03    1.04308e+05    2.79517e+05   -1.71935e+04   -2.15034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20018e+04   -1.73084e+06    3.49498e+05   -1.38134e+06   -1.04126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.12095e+02    7.66391e+01    3.58883e-06

           Step           Time
       53285000   106570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.81135e+03    1.81904e+04    1.24223e+04    1.09094e+03   -2.95078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34357e+03    1.04482e+05    2.77242e+05   -1.71427e+04   -2.14521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21066e+04   -1.72762e+06    3.49307e+05   -1.37831e+06   -1.04122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.10844e+02   -9.16858e+01    3.59388e-06

           Step           Time
       53290000   106580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68786e+03    1.84266e+04    1.24475e+04    1.05604e+03   -2.88288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40142e+03    1.03905e+05    2.80056e+05   -1.71479e+04   -2.14892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22619e+04   -1.72871e+06    3.49895e+05   -1.37882e+06   -1.04118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14017e+02   -2.10973e+02    4.80740e+00    3.49529e-06

           Step           Time
       53295000   106590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.23066e+03    1.83565e+04    1.25761e+04    1.04921e+03   -3.05119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49868e+03    1.04099e+05    2.80194e+05   -1.72173e+04   -2.15379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18842e+04   -1.73417e+06    3.49110e+05   -1.38506e+06   -1.04120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.12682e+02    4.37792e+01    3.54000e-06

           Step           Time
       53300000   106600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59504e+03    1.81240e+04    1.24166e+04    1.07302e+03   -2.96081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47084e+03    1.04360e+05    2.78693e+05   -1.71878e+04   -2.14996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21111e+04   -1.73127e+06    3.48968e+05   -1.38230e+06   -1.04114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.11954e+02    2.56827e+00    3.42297e-06

           Step           Time
       53305000   106610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.72015e+03    1.80640e+04    1.22468e+04    1.09056e+03   -2.97762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37994e+03    1.04486e+05    2.77220e+05   -1.71619e+04   -2.14812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21252e+04   -1.73093e+06    3.46730e+05   -1.38420e+06   -1.04110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11176e+02   -2.11318e+02   -4.67866e+01    3.60833e-06

           Step           Time
       53310000   106620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.57850e+03    1.85001e+04    1.23835e+04    1.08803e+03   -2.92079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45440e+03    1.04069e+05    2.80333e+05   -1.71716e+04   -2.15025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20829e+04   -1.72985e+06    3.49877e+05   -1.37997e+06   -1.04110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14001e+02   -2.11555e+02    4.15957e+01    3.44257e-06

           Step           Time
       53315000   106630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.46409e+03    1.82681e+04    1.24648e+04    1.14558e+03   -2.92695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46439e+03    1.04740e+05    2.80373e+05   -1.71449e+04   -2.15186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.18739e+04   -1.73114e+06    3.49627e+05   -1.38151e+06   -1.04107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.10900e+02    7.63779e-01    3.35755e-06

           Step           Time
       53320000   106640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.59260e+03    1.77585e+04    1.23482e+04    1.09747e+03   -2.93167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56464e+03    1.04796e+05    2.80764e+05   -1.71656e+04   -2.15223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20245e+04   -1.73139e+06    3.49028e+05   -1.38236e+06   -1.04105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11408e+02    6.05883e+01    3.33551e-06

           Step           Time
       53325000   106650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.61342e+03    1.81070e+04    1.23529e+04    1.04745e+03   -2.94029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45257e+03    1.04610e+05    2.80486e+05   -1.71899e+04   -2.15172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21267e+04   -1.73106e+06    3.46920e+05   -1.38414e+06   -1.04096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11347e+02   -2.12008e+02    4.36215e+01    3.52838e-06

           Step           Time
       53330000   106660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55821e+03    1.81523e+04    1.24370e+04    1.14670e+03   -2.88163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55951e+03    1.04086e+05    2.81168e+05   -1.71691e+04   -2.15272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21194e+04   -1.73154e+06    3.49225e+05   -1.38232e+06   -1.04095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11494e+02    1.31142e+02    3.37557e-06

           Step           Time
       53335000   106670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.00163e+03    1.84677e+04    1.25413e+04    1.05730e+03   -2.97013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46309e+03    1.04238e+05    2.78606e+05   -1.71533e+04   -2.14736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20115e+04   -1.72809e+06    3.48673e+05   -1.37942e+06   -1.04092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11105e+02   -6.66237e+01    3.50541e-06

           Step           Time
       53340000   106680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.45590e+03    1.84742e+04    1.27125e+04    1.04778e+03   -2.93056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50391e+03    1.03844e+05    2.79480e+05   -1.71638e+04   -2.14847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21724e+04   -1.72888e+06    3.47761e+05   -1.38112e+06   -1.04090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.11363e+02    2.92494e+01    3.53461e-06

           Step           Time
       53345000   106690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.06168e+03    1.83625e+04    1.23881e+04    1.13497e+03   -2.95959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47723e+03    1.03692e+05    2.81381e+05   -1.71617e+04   -2.15113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21946e+04   -1.72956e+06    3.49748e+05   -1.37981e+06   -1.04086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.11312e+02    4.33465e+01    3.63714e-06

           Step           Time
       53350000   106700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.58932e+03    1.83179e+04    1.24138e+04    1.02195e+03   -2.85159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.33290e+03    1.03456e+05    2.80718e+05   -1.71308e+04   -2.15028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20723e+04   -1.73034e+06    3.48358e+05   -1.38198e+06   -1.04082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10553e+02    3.33968e+00    3.67996e-06

           Step           Time
       53355000   106710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.55416e+03    1.84717e+04    1.24083e+04    1.08890e+03   -2.87710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61147e+03    1.04153e+05    2.78119e+05   -1.71603e+04   -2.14501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.22608e+04   -1.72638e+06    3.50506e+05   -1.37588e+06   -1.04081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14566e+02   -2.11279e+02    2.29952e+01    3.60809e-06

           Step           Time
       53360000   106720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.68946e+03    1.83051e+04    1.24564e+04    1.10576e+03   -3.03094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39297e+03    1.03836e+05    2.79012e+05   -1.71928e+04   -2.14943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.20380e+04   -1.73082e+06    3.48683e+05   -1.38213e+06   -1.04079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.12079e+02   -1.29283e+01    3.50747e-06

           Step           Time
       53365000   106730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.63413e+03    1.84868e+04    1.24182e+04    1.08843e+03   -3.04141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44235e+03    1.04157e+05    2.81265e+05   -1.71641e+04   -2.15284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.21059e+04   -1.73144e+06    3.49834e+05   -1.38161e+06   -1.04070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13962e+02   -2.11371e+02    3.70865e+01    3.45292e-06

Writing checkpoint, step 53366500 at Thu Dec 14 11:29:37 2023


